 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.08.17  19:55:39
 running on  100 total cores
 distrk:  each k-point on  100 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  10 cores,   10 groups


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


 INCAR:
 POTCAR:    PAW_PBE N 08Apr2002                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE Co 02Aug2007                  
 POTCAR:    PAW_PBE Cl 06Sep2000                  
 POTCAR:    PAW_PBE H 15Jun2001                   
 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 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 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
 
 POTCAR:    PAW_PBE Cl 06Sep2000                  
   VRHFIN =Cl: s2p5                                                             
   LEXCH  = PE                                                                  
   EATOM  =   409.7259 eV,   30.1140 Ry                                         
                                                                                
   TITEL  = PAW_PBE Cl 06Sep2000                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   35.453; ZVAL   =    7.000    mass and valenz                      
   RCORE  =    1.900    outmost cutoff radius                                   
   RWIGS  =    2.100; RWIGS  =    1.111    wigner-seitz radius (au A)           
   ENMAX  =  262.472; ENMIN  =  196.854 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  356.192                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.945    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.020    radius for radial grids                                 
   RDEPT  =    1.678    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    6 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -2751.1850   2.0000                                         
     2  0  0.50      -252.6861   2.0000                                         
     2  1  1.50      -191.6157   6.0000                                         
     3  0  0.50       -20.6916   2.0000                                         
     3  1  0.50        -8.5949   5.0000                                         
     3  2  1.50        -8.1635   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -20.6915656     23  1.900                                             
     0    -22.0521482     23  1.900                                             
     1     -8.5948577     23  1.900                                             
     1     -5.3847331     23  1.900                                             
     2     -8.1634956     23  1.900                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE 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
 

 ----------------------------------------------------------------------------- 
|                                                                             |
|  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 N 08Apr2002                   :
 energy of atom  1       EATOM= -264.5486
 kinetic energy error for atom=    0.0125 (will be added to EATOM!!)
  PAW_PBE C 08Apr2002                   :
 energy of atom  2       EATOM= -147.1560
 kinetic energy error for atom=    0.0071 (will be added to EATOM!!)
  PAW_PBE Co 02Aug2007                  :
 energy of atom  3       EATOM= -813.3670
 kinetic energy error for atom=    0.0028 (will be added to EATOM!!)
  PAW_PBE Cl 06Sep2000                  :
 energy of atom  4       EATOM= -409.7259
 kinetic energy error for atom=    0.0023 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  5       EATOM=  -12.4884
 kinetic energy error for atom=    0.0014 (will be added to EATOM!!)
 
 
 POSCAR:  N  C Co Cl  H                          
  positions in direct lattice
  velocities in cartesian coordinates
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

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

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


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


 ion  position               nearest neighbor table
   1  0.121  0.205  0.139-  13 1.33  37 1.38  73 1.94
   2  0.379  0.795  0.861-  14 1.33  38 1.38  74 1.94
   3  0.302  0.361  0.067-  15 1.33  39 1.38  75 1.94
   4  0.198  0.639  0.933-  16 1.33  40 1.38  76 1.94
   5  0.018  0.433  0.295-  35 1.33  41 1.38  77 1.94
   6  0.482  0.567  0.705-  36 1.33  42 1.38  78 1.94
   7  0.379  0.361  0.295-  17 1.33  44 1.38  73 1.94
   8  0.121  0.639  0.705-  18 1.33  43 1.38  74 1.94
   9  0.199  0.433  0.139-  15 1.33  45 1.38  77 1.94
  10  0.302  0.567  0.861-  16 1.33  46 1.38  78 1.94
  11  0.482  0.205  0.067-  31 1.33  47 1.38  75 1.94
  12  0.018  0.795  0.933-  32 1.33  48 1.38  76 1.94
  13  0.066  0.266  0.133-  29 1.33   1 1.33  77 1.97
  14  0.434  0.734  0.867-  30 1.33   2 1.33  78 1.97
  15  0.250  0.367  0.133-   9 1.33   3 1.33  73 1.97
  16  0.250  0.633  0.867-  10 1.33   4 1.33  74 1.97
  17  0.433  0.367  0.234-  23 1.33   7 1.33  75 1.97
  18  0.066  0.633  0.766-  24 1.33   8 1.33  76 1.97
  19  0.621  0.205  0.139-  31 1.33  55 1.38  79 1.94
  20  0.879  0.795  0.861-  32 1.33  56 1.38  80 1.94
  21  0.802  0.361  0.067-  33 1.33  57 1.38  81 1.94
  22  0.698  0.639  0.933-  34 1.33  58 1.38  82 1.94
  23  0.518  0.433  0.294-  17 1.33  59 1.38  83 1.94
  24  0.982  0.567  0.705-  18 1.33  60 1.38  84 1.94
  25  0.879  0.361  0.295-  35 1.33  62 1.38  79 1.94
  26  0.621  0.639  0.705-  36 1.33  61 1.38  80 1.94
  27  0.698  0.433  0.139-  33 1.33  63 1.38  83 1.94
  28  0.802  0.567  0.861-  34 1.33  64 1.38  84 1.94
  29  0.982  0.205  0.067-  13 1.33  65 1.38  81 1.94
  30  0.518  0.795  0.933-  14 1.33  66 1.38  82 1.94
  31  0.566  0.266  0.133-  11 1.33  19 1.33  83 1.97
  32  0.934  0.734  0.867-  20 1.33  12 1.33  84 1.97
  33  0.750  0.367  0.133-  27 1.33  21 1.33  79 1.97
  34  0.750  0.633  0.867-  28 1.33  22 1.33  80 1.97
  35  0.934  0.367  0.234-   5 1.33  25 1.33  81 1.96
  36  0.567  0.633  0.766-  26 1.33   6 1.33  82 1.97
  37  0.069  0.096  0.072-   1 1.38  49 1.39  65 1.44
  38  0.431  0.904  0.928-   2 1.38  50 1.39  66 1.44
  39  0.283  0.428  0.025-   3 1.38  52 1.39  45 1.44
  40  0.216  0.572  0.975-   4 1.38  51 1.39  46 1.44
  41  0.021  0.475  0.403-   5 1.38  53 1.39  62 1.44
  42  0.479  0.525  0.596-   6 1.38  54 1.39  61 1.44
  43  0.069  0.572  0.596-   8 1.38  53 1.39  60 1.44
  44  0.431  0.428  0.403-   7 1.38  54 1.39  59 1.44
  45  0.217  0.475  0.072-   9 1.38  51 1.39  39 1.44
  46  0.283  0.525  0.928-  10 1.38  52 1.39  40 1.44
  47  0.479  0.096  0.025-  11 1.38  50 1.39  55 1.44
  48  0.021  0.904  0.975-  12 1.38  49 1.39  56 1.44
  49  0.092  0.000  0.049-  97 1.09  48 1.39  37 1.39
  50  0.408  0.000  0.951-  98 1.09  47 1.39  38 1.39
  51  0.182  0.549  0.049-  99 1.09  45 1.39  40 1.39
  52  0.318  0.451  0.951- 100 1.09  39 1.39  46 1.39
  53  0.092  0.549  0.500- 101 1.09  41 1.39  43 1.39
  54  0.408  0.451  0.500- 102 1.09  42 1.39  44 1.39
  55  0.569  0.096  0.072-  19 1.38  67 1.39  47 1.44
  56  0.931  0.904  0.928-  20 1.38  68 1.39  48 1.44
  57  0.783  0.428  0.025-  21 1.38  70 1.39  63 1.44
  58  0.717  0.572  0.975-  22 1.38  69 1.39  64 1.44
  59  0.521  0.475  0.403-  23 1.38  71 1.39  44 1.44
  60  0.979  0.525  0.596-  24 1.38  72 1.39  43 1.44
  61  0.569  0.572  0.596-  26 1.38  71 1.39  42 1.44
  62  0.931  0.428  0.404-  25 1.38  72 1.39  41 1.44
  63  0.717  0.475  0.072-  27 1.38  69 1.39  57 1.44
  64  0.783  0.525  0.928-  28 1.38  70 1.39  58 1.44
  65  0.979  0.097  0.025-  29 1.38  68 1.39  37 1.44
  66  0.521  0.904  0.975-  30 1.38  67 1.39  38 1.44
  67  0.592  1.000  0.049- 103 1.09  66 1.39  55 1.39
  68  0.908  0.000  0.951- 104 1.09  56 1.39  65 1.39
  69  0.682  0.549  0.049- 105 1.09  58 1.39  63 1.39
  70  0.818  0.451  0.951- 106 1.09  64 1.39  57 1.39
  71  0.592  0.549  0.500- 107 1.09  59 1.39  61 1.39
  72  0.908  0.451  0.500- 108 1.09  62 1.39  60 1.39
  73  0.250  0.286  0.214-   1 1.94   7 1.94  15 1.97  85 2.25  87 2.25
  74  0.250  0.714  0.786-   2 1.94   8 1.94  16 1.97  86 2.25  88 2.25
  75  0.393  0.286  0.072-  11 1.94   3 1.94  17 1.97  95 2.25  87 2.25
  76  0.107  0.714  0.928-   4 1.94  12 1.94  18 1.97  90 2.25  88 2.25
  77  0.107  0.427  0.214-   5 1.94   9 1.94  13 1.97  85 2.25  89 2.25
  78  0.393  0.573  0.786-  10 1.94   6 1.94  14 1.97  86 2.25  96 2.26
  79  0.750  0.286  0.214-  19 1.94  25 1.94  33 1.97  93 2.25  91 2.25
  80  0.750  0.714  0.786-  26 1.94  20 1.94  34 1.97  92 2.25  94 2.26
  81  0.893  0.286  0.072-  29 1.94  21 1.94  35 1.96  89 2.25  93 2.25
  82  0.607  0.714  0.928-  30 1.94  22 1.94  36 1.97  96 2.25  94 2.25
  83  0.607  0.427  0.214-  27 1.94  23 1.94  31 1.97  95 2.25  91 2.25
  84  0.893  0.573  0.786-  24 1.94  28 1.94  32 1.97  92 2.25  90 2.25
  85  0.210  0.420  0.342-  73 2.25  77 2.25
  86  0.290  0.579  0.658-  74 2.25  78 2.25
  87  0.289  0.158  0.079-  75 2.25  73 2.25
  88  0.211  0.842  0.921-  76 2.25  74 2.25
  89  0.000  0.421  0.079-  81 2.25  77 2.25
  90  0.000  0.579  0.921-  76 2.25  84 2.25
  91  0.710  0.421  0.342-  79 2.25  83 2.25
  92  0.790  0.579  0.658-  84 2.25  80 2.25
  93  0.790  0.158  0.079-  79 2.25  81 2.25
  94  0.711  0.842  0.921-  82 2.25  80 2.26
  95  0.500  0.421  0.079-  75 2.25  83 2.25
  96  0.500  0.580  0.922-  82 2.25  78 2.26
  97  0.160  1.000  0.085-  49 1.09
  98  0.339  0.000  0.915-  50 1.09
  99  0.132  0.585  0.085-  51 1.09
 100  0.368  0.415  0.915-  52 1.09
 101  0.161  0.584  0.500-  53 1.09
 102  0.340  0.416  0.500-  54 1.09
 103  0.660  1.000  0.085-  67 1.09
 104  0.839  0.000  0.916-  68 1.09
 105  0.632  0.585  0.085-  69 1.09
 106  0.868  0.416  0.916-  70 1.09
 107  0.660  0.585  0.500-  71 1.09
 108  0.840  0.415  0.500-  72 1.09
 

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      4 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.500000 -0.000000      1.000000
  0.000000 -0.000000  0.500000      1.000000
 -0.000000  0.500000  0.500000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000004  0.035639  0.020562      1.000000
  0.000003 -0.000024  0.041166      1.000000
  0.000007  0.035615  0.061728      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      4   k-points in BZ     NKDIM =      4   number of bands    NBANDS=    330
   number of dos      NEDOS =    301   number of ions     NIONS =    108
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  21108
   dimension x,y,z NGX =   120 NGY =  108 NGZ =  108
   dimension x,y,z NGXF=   240 NGYF=  216 NGZF=  216
   support grid    NGXF=   240 NGYF=  216 NGZF=  216
   ions per type =              36  36  12  12  12
 NGX,Y,Z   is equivalent  to a cutoff of  12.87, 12.59, 12.60 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.75, 25.18, 25.19 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   115 NGY =  106 NGZ =  106
 SYSTEM =  unknown system                          
 POSCAR =   N  C Co Cl  H                          

 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.  28.81 26.52 26.50*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
 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=  -0.549E-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 =  14.00 12.01 58.93 35.45  1.00
  Ionic Valenz
   ZVAL   =   5.00  4.00  9.00  7.00  1.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00  1.00
   NELECT =     528.0000    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 =  0.76E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      24.44       164.95
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.957399  1.809221 12.471269  0.916612
  Thomas-Fermi vector in A             =   2.086413
 
 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           66
 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 :     2639.85
      direct lattice vectors                 reciprocal lattice vectors
    15.496660355 -0.001189580 -0.000988217     0.064532257  0.011876196  0.020581939
    -2.583760058 14.025276671  0.008207979     0.000008094  0.071277265  0.041124815
    -2.583407792 -7.005406413 12.142233865     0.000005247 -0.000047216  0.082331044

  length of vectors
    15.496660432 14.261285675 14.254247019     0.068768251  0.082290333  0.082331057


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     2639.85
      direct lattice vectors                 reciprocal lattice vectors
    15.496660355 -0.001189580 -0.000988217     0.064532257  0.011876196  0.020581939
    -2.583760058 14.025276671  0.008207979     0.000008094  0.071277265  0.041124815
    -2.583407792 -7.005406413 12.142233865     0.000005247 -0.000047216  0.082331044

  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
   0.00000405  0.03563863  0.02056241       0.250
   0.00000262 -0.00002361  0.04116552       0.250
   0.00000667  0.03561502  0.06172793       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  0.50000000 -0.00000000       0.250
   0.00000000 -0.00000000  0.50000000       0.250
  -0.00000000  0.50000000  0.50000000       0.250
 
 position of ions in fractional coordinates (direct lattice) 
   0.12097451  0.20532517  0.13880706
   0.37898810  0.79473501  0.86128930
   0.30167437  0.36132416  0.06673338
   0.19821948  0.63860076  0.93312461
   0.01831111  0.43306869  0.29451416
   0.48177627  0.56677612  0.70539252
   0.37895468  0.36125019  0.29457530
   0.12099104  0.63897478  0.70531896
   0.19854494  0.43338813  0.13889045
   0.30156848  0.56676354  0.86120575
   0.48168946  0.20530733  0.06672274
   0.01833875  0.79470536  0.93325409
   0.06643201  0.26565535  0.13290936
   0.43357469  0.73438983  0.86702018
   0.25012113  0.36716558  0.13300533
   0.24989240  0.63287415  0.86698351
   0.43349363  0.36697872  0.23416782
   0.06640684  0.63320732  0.76569313
   0.62092375  0.20527377  0.13877224
   0.87909445  0.79475338  0.86115188
   0.80151628  0.36105933  0.06654132
   0.69834661  0.63872964  0.93324906
   0.51817543  0.43322718  0.29448511
   0.98174539  0.56688860  0.70537365
   0.87906784  0.36122727  0.29465832
   0.62104297  0.63881523  0.70528707
   0.69832979  0.43306956  0.13862921
   0.80165335  0.56684111  0.86128890
   0.98169901  0.20533258  0.06681767
   0.51828809  0.79469492  0.93321452
   0.56639181  0.26562955  0.13291794
   0.93364198  0.73440498  0.86696307
   0.74987565  0.36681176  0.13272126
   0.75000005  0.63297171  0.86707668
   0.93356319  0.36701407  0.23422207
   0.56650017  0.63298823  0.76568367
   0.06923398  0.09647416  0.07198421
   0.43066185  0.90356563  0.92830037
   0.28342494  0.42829349  0.02476741
   0.21649786  0.57165627  0.97511630
   0.02109931  0.47501157  0.40344635
   0.47899885  0.52483052  0.59647259
   0.06935703  0.57177165  0.59640908
   0.43065726  0.42835930  0.40348691
   0.21671477  0.47531798  0.07183600
   0.28329254  0.52472161  0.92811811
   0.47894967  0.09644992  0.02478467
   0.02106384  0.90358808  0.97532324
   0.09232339  0.00001212  0.04921527
   0.40759346  0.00004504  0.95110104
   0.18212690  0.54891791  0.04894852
   0.31780697  0.45103532  0.95093671
   0.09244453  0.54875809  0.49986301
   0.40763845  0.45118504  0.50004102
   0.56922279  0.09642325  0.07179539
   0.93077661  0.90359883  0.92827710
   0.78336767  0.42817377  0.02470867
   0.71660228  0.57177207  0.97526093
   0.52091014  0.47531099  0.40341483
   0.97910480  0.52474236  0.59648925
   0.56927162  0.57183804  0.59640446
   0.93084055  0.42808181  0.40352708
   0.71663356  0.47515424  0.07175647
   0.78342840  0.52486925  0.92830464
   0.97896602  0.09651186  0.02497037
   0.52095096  0.90353593  0.97528038
   0.59226999  0.99994530  0.04907003
   0.90766014  0.00006793  0.95117510
   0.68218049  0.54892630  0.04901966
   0.81791588  0.45115791  0.95109906
   0.59229860  0.54899999  0.49983853
   0.90777864  0.45090316  0.50006020
   0.24994661  0.28605355  0.21379813
   0.25002075  0.71399606  0.78620623
   0.39307493  0.28608924  0.07232708
   0.10685224  0.71380986  0.92752083
   0.10693925  0.42739967  0.21381801
   0.39313657  0.57267214  0.78628298
   0.74998055  0.28608922  0.21391070
   0.75006488  0.71389862  0.78603321
   0.89308667  0.28608155  0.07245905
   0.60693005  0.71396718  0.92755385
   0.60682310  0.42735360  0.21361115
   0.89310596  0.57261992  0.78612840
   0.21029889  0.42041419  0.34204278
   0.28954967  0.57934682  0.65795064
   0.28933289  0.15794221  0.07882301
   0.21068889  0.84214371  0.92137626
   0.00003417  0.42071274  0.07885340
   0.00000596  0.57905048  0.92099694
   0.71046402  0.42080226  0.34195625
   0.78957787  0.57915604  0.65768968
   0.78963788  0.15793081  0.07948435
   0.71051087  0.84224268  0.92094349
   0.49997315  0.42056255  0.07854926
   0.50002259  0.57960953  0.92162991
   0.16043895  0.99999598  0.08500473
   0.33942821  0.00009765  0.91547685
   0.13179352  0.58451303  0.08461190
   0.36808985  0.41538736  0.91518171
   0.16060554  0.58437448  0.49983065
   0.33953014  0.41563889  0.50024858
   0.66035606  0.99977652  0.08479118
   0.83948372  0.00010076  0.91554086
   0.63188274  0.58459971  0.08470699
   0.86834227  0.41564183  0.91558665
   0.66044870  0.58450933  0.49969993
   0.83965364  0.41518258  0.50011187
 
 position of ions in cartesian coordinates  (Angst):
   0.98559471  1.90719862  1.68699351
   1.59458379  5.11224592 10.46412481
   3.56897077  4.59981795  0.81295997
  -0.98889257  2.41939943 11.33526294
  -1.59603469  4.01069509  3.57959628
   4.17919313  3.00705753  8.56921695
   4.17814000  3.00256331  3.57939288
  -1.59812690  4.02060826  8.56927286
   1.59820189  5.10516814  1.68980136
   0.98407762  1.91556035 10.46131563
   6.76174101  2.41149919  0.81137231
  -4.18011449  4.60811657 11.33829422
  -0.00027449  2.79472663  1.61593141
   2.58160593  4.22567615 10.53316112
   2.58376746  4.21754497  1.61774830
  -0.00246930  2.80236592 10.53206425
   5.16456756  3.50602164  2.84590418
  -2.58506910  3.51683727  9.30235683
   8.73336108  1.90612681  1.68607630
   9.34486955  5.11287133 10.46196215
  11.31603147  4.59685456  0.81013179
   6.76075315  2.41974026 11.33628089
   6.14985847  4.01252670  3.57875097
  11.92680300  3.00817247  8.56849464
  11.92806852  3.00106548  3.57990641
   6.15150263  4.01799895  8.56839022
   9.34469597  5.10193571  1.68613280
   8.73330780  1.91547102 10.46183161
  14.50990872  2.41059344  0.81203101
   3.56755985  4.60765263 11.33731962
   7.74747722  2.79370996  1.61554128
  10.33108722  4.22569377 10.53197366
  10.32994153  4.21397796  1.61380231
   7.74703641  2.80248671 10.53270207
  12.91374422  3.50554260  2.84606898
   5.16529782  3.51323595  9.30174587
   0.63766480  0.84871569  0.87477261
   1.94104522  6.16912426 11.27863100
   3.22154801  5.83309180  0.30396707
  -0.64115183  1.18629378 11.84456837
  -1.94261356  3.83583788  4.90261798
   4.52591434  3.18179048  7.24634418
  -1.94328637  3.84108510  7.24636312
   4.52460035  3.18075566  4.90232281
   1.94466594  6.16296805  0.87593673
   0.63662594  0.85718426 11.27345405
   7.10888797  1.17854035  0.30125961
  -4.52789322  5.84051216 11.84999866
   1.30352985 -0.34471276  0.59749213
   3.85913916 -6.66270252 11.54808884
   1.27763263  7.35560460  0.59866990
   1.30292230 -0.33618107 11.54988396
  -1.27662778  4.19463048  6.07386642
   3.85947085  2.82451955  6.07491549
   8.38644091  0.84872979  0.87198533
   9.69112817  6.16915801 11.27785452
  10.96945192  5.83122944  0.30275877
   7.10812369  1.18630982 11.84583123
   5.80209293  3.83966360  4.90174379
  12.27607118  3.17984247  7.24605153
   5.80356071  3.84145384  7.24581349
  12.27638414  3.17598730  4.90231399
   9.69236605  6.16063393  0.87447567
   8.38619823  0.85735317 11.27522599
  14.85683184  1.17751337  0.30302076
   3.21893315  5.83948629 11.84898388
   6.46782025 13.68004948  0.60344206
  11.60825225 -6.66349508 11.54849407
   9.02658767  7.35462905  0.59903963
   9.05220403 -0.33619387 11.55136202
   6.46887929  4.19760004  6.07307724
  11.61065221  2.81983671  6.07465188
   2.58191628  2.51394009  2.59808783
  -0.00139915  4.50600064  9.55191332
   5.16531236  3.50533256  0.88017208
  -2.58462509  3.51359326 11.26792816
   0.00052391  4.49638929  2.59963071
   2.58136688  2.52318570  9.55154375
  10.33038945  2.51305690  2.59896083
   7.74831367  4.50525135  9.54931749
  12.91350349  3.50370541  0.88128031
   5.16441918  3.51497358 11.26783620
   7.74770756  4.49659768  2.59662462
  10.32975707  2.52294140  9.54917233
   1.28904517  3.50002651  4.15640635
   1.29040489  3.51594334  7.99345971
   3.87197671  1.66265178  0.95809788
  -1.29121377  5.35643270 11.19427008
  -1.29020169  5.34821246  0.96090960
  -3.87534574  1.66938526 11.18771305
   9.03915517  3.50548043  4.15486461
   9.04033924  3.51450091  7.98979530
  11.62335426  1.65726373  0.96563357
   6.45521998  5.36025803 11.18852216
   6.45835658  5.34764180  0.95672138
   3.87016242  1.67219708 11.19490918
  -0.31708372 13.42953673  1.04019676
   2.89470138 -6.41232159 11.11559943
   0.31353090  7.60505940  1.03204497
   2.26661461 -0.58573512 11.11539610
  -0.31230037  4.69430588  6.07369843
   2.89532603  2.32460197  6.07721123
   7.43108072 13.42736011  1.03710787
  10.64371834 -6.41332130 11.11588243
   8.06277418  7.60501417  1.03270600
  10.01715280 -0.58559791 11.11982071
   7.43358868  4.69651830  6.07161837
  10.64710220  2.31856483  6.07505329
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   71169
 k-point  2 :   0.0000 0.5000-0.0000  plane waves:   71012
 k-point  3 :   0.0000-0.0000 0.5000  plane waves:   70994
 k-point  4 :  -0.0000 0.5000 0.5000  plane waves:   70958

 maximum and minimum number of plane-waves per node :      7167     7056

 maximum number of plane-waves:     71169
 maximum index in each direction: 
   IXMAX=   28   IYMAX=   26   IZMAX=   26
   IXMIN=  -28   IYMIN=  -27   IZMIN=  -27

 NGX is ok and might be reduce to 114
 NGY is ok and might be reduce to 108
 NGZ is ok and might be reduce to 108

 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   189540. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      32855. kBytes
   fftplans  :       8691. kBytes
   grid      :      25909. kBytes
   one-center:        342. kBytes
   wavefun   :      91743. kBytes
 
     INWAV:  cpu time   12.5068: real time   12.6669
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 57   NGY = 53   NGZ = 53
  (NGX  =240   NGY  =216   NGZ  =216)
  gives a total of 160113 points

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


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


 Maximum index for augmentation-charges          792 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.128
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0056: real time    0.0056


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


    POTLOK:  cpu time    0.4396: real time    0.4412
    SETDIJ:  cpu time    0.0578: real time    0.0580
    TRIAL :  cpu time   14.7447: real time   14.7723
    CORREC:  cpu time    4.8063: real time    4.8125
    CHARGE:  cpu time    1.0507: real time    1.0526
    --------------------------------------------
      LOOP:  cpu time   21.1383: real time   21.1759

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7719219E+03  (-0.4093643E-07)
 number of electron     527.9999990 magnetization      -0.0000000
 augmentation part       62.1611879 magnetization      -0.0001951

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       494.25779124
  Ewald energy   TEWEN  =     23289.50067902
  -Hartree energ DENC   =    -50619.25044614
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1703.72436198
  PAW double counting   =     50986.62904957   -51703.06123265
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4571.27735187
  atomic energy  EATOM  =     29647.55525174
  ---------------------------------------------------
  free energy    TOTEN  =      -771.92189712 eV

  energy without entropy =     -771.92189712  energy(sigma->0) =     -771.92189712


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




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


    POTLOK:  cpu time    0.4371: real time    0.4373
    SETDIJ:  cpu time    0.0252: real time    0.0253
    TRIAL :  cpu time   15.0818: real time   15.1102
    CORREC:  cpu time    4.8190: real time    4.8319
    CHARGE:  cpu time    1.0428: real time    1.0460
    --------------------------------------------
      LOOP:  cpu time   21.4075: real time   21.4527

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2017259E-07  (-0.2999416E-07)
 number of electron     527.9999990 magnetization      -0.0000000
 augmentation part       62.1612021 magnetization      -0.0001951

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       494.25779124
  Ewald energy   TEWEN  =     23289.50067902
  -Hartree energ DENC   =    -50619.24903339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1703.72430856
  PAW double counting   =     50986.67396970   -51703.10594305
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -4571.27892095
  atomic energy  EATOM  =     29647.55525174
  ---------------------------------------------------
  free energy    TOTEN  =      -771.92189714 eV

  energy without entropy =     -771.92189714  energy(sigma->0) =     -771.92189714


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


  average scaling for gradient   1.1155


 average (electrostatic) potential at core
  the test charge radii are     0.7089  0.6991  1.0452  0.9406  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.5762       2 -71.5761       3 -71.5765       4 -71.5778       5 -71.5760
       6 -71.5745       7 -71.5744       8 -71.5745       9 -71.5747      10 -71.5775
      11 -71.5749      12 -71.5756      13 -72.1812      14 -72.1811      15 -72.1823
      16 -72.1820      17 -72.1814      18 -72.1811      19 -71.5738      20 -71.5753
      21 -71.5749      22 -71.5757      23 -71.5733      24 -71.5771      25 -71.5743
      26 -71.5760      27 -71.5778      28 -71.5761      29 -71.5768      30 -71.5762
      31 -72.1813      32 -72.1813      33 -72.1817      34 -72.1818      35 -72.1821
      36 -72.1802      37 -56.6108      38 -56.6102      39 -56.6109      40 -56.6112
      41 -56.6103      42 -56.6099      43 -56.6105      44 -56.6103      45 -56.6102
      46 -56.6110      47 -56.6098      48 -56.6113      49 -55.8240      50 -55.8226
      51 -55.8248      52 -55.8250      53 -55.8234      54 -55.8230      55 -56.6101
      56 -56.6106      57 -56.6100      58 -56.6112      59 -56.6096      60 -56.6104
      61 -56.6105      62 -56.6101      63 -56.6106      64 -56.6108      65 -56.6104
      66 -56.6096      67 -55.8227      68 -55.8232      69 -55.8249      70 -55.8241
      71 -55.8231      72 -55.8233      73 -89.2970      74 -89.2971      75 -89.2981
      76 -89.2993      77 -89.2971      78 -89.2970      79 -89.2972      80 -89.2960
      81 -89.2975      82 -89.2989      83 -89.2966      84 -89.2980      85 -96.9302
      86 -96.9290      87 -96.9275      88 -96.9272      89 -96.9292      90 -96.9298
      91 -96.9286      92 -96.9279      93 -96.9282      94 -96.9251      95 -96.9301
      96 -96.9279      97 -39.1088      98 -39.1060      99 -39.1096     100 -39.1087
     101 -39.1079     102 -39.1075     103 -39.1064     104 -39.1052     105 -39.1078
     106 -39.1078     107 -39.1075     108 -39.1083
 
 
 
 E-fermi :  -0.9218     XC(G=0):  -5.1368     alpha+bet : -4.4072


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.4545      1.00000
      2     -24.4302      1.00000
      3     -24.4000      1.00000
      4     -24.3952      1.00000
      5     -24.3854      1.00000
      6     -24.3775      1.00000
      7     -24.3035      1.00000
      8     -24.3008      1.00000
      9     -24.2776      1.00000
     10     -24.2764      1.00000
     11     -24.2648      1.00000
     12     -24.2561      1.00000
     13     -19.3023      1.00000
     14     -19.3007      1.00000
     15     -19.2685      1.00000
     16     -19.2637      1.00000
     17     -19.2574      1.00000
     18     -19.2208      1.00000
     19     -19.2187      1.00000
     20     -19.1757      1.00000
     21     -19.1725      1.00000
     22     -19.1715      1.00000
     23     -19.1528      1.00000
     24     -19.0591      1.00000
     25     -18.5054      1.00000
     26     -18.4833      1.00000
     27     -18.4709      1.00000
     28     -18.4565      1.00000
     29     -18.4536      1.00000
     30     -18.4499      1.00000
     31     -16.7798      1.00000
     32     -16.7756      1.00000
     33     -16.7428      1.00000
     34     -16.7373      1.00000
     35     -16.7070      1.00000
     36     -16.6641      1.00000
     37     -16.6629      1.00000
     38     -16.5426      1.00000
     39     -16.5030      1.00000
     40     -16.5001      1.00000
     41     -16.4752      1.00000
     42     -16.4734      1.00000
     43     -16.4486      1.00000
     44     -16.4411      1.00000
     45     -16.3766      1.00000
     46     -16.3621      1.00000
     47     -16.2499      1.00000
     48     -16.2487      1.00000
     49     -15.5044      1.00000
     50     -15.5035      1.00000
     51     -15.4935      1.00000
     52     -15.4727      1.00000
     53     -15.4661      1.00000
     54     -15.4448      1.00000
     55     -14.2197      1.00000
     56     -14.1791      1.00000
     57     -14.1615      1.00000
     58     -14.1331      1.00000
     59     -14.1255      1.00000
     60     -14.1145      1.00000
     61     -12.7352      1.00000
     62     -12.7329      1.00000
     63     -12.6952      1.00000
     64     -12.6715      1.00000
     65     -12.6388      1.00000
     66     -12.5513      1.00000
     67     -11.8639      1.00000
     68     -11.8316      1.00000
     69     -11.7737      1.00000
     70     -11.7717      1.00000
     71     -11.7086      1.00000
     72     -11.7080      1.00000
     73     -11.2272      1.00000
     74     -11.1332      1.00000
     75     -11.1093      1.00000
     76     -11.0698      1.00000
     77     -11.0693      1.00000
     78     -11.0153      1.00000
     79     -11.0121      1.00000
     80     -11.0107      1.00000
     81     -10.9945      1.00000
     82     -10.9409      1.00000
     83     -10.8835      1.00000
     84     -10.7845      1.00000
     85     -10.2102      1.00000
     86     -10.0917      1.00000
     87      -9.9920      1.00000
     88      -9.8642      1.00000
     89      -9.7809      1.00000
     90      -9.7771      1.00000
     91      -9.5558      1.00000
     92      -9.1027      1.00000
     93      -9.0307      1.00000
     94      -8.9988      1.00000
     95      -8.9207      1.00000
     96      -8.8728      1.00000
     97      -8.8719      1.00000
     98      -8.8715      1.00000
     99      -8.8709      1.00000
    100      -8.8586      1.00000
    101      -8.5540      1.00000
    102      -8.5529      1.00000
    103      -8.4789      1.00000
    104      -8.3648      1.00000
    105      -8.3440      1.00000
    106      -8.3030      1.00000
    107      -8.2100      1.00000
    108      -8.0065      1.00000
    109      -7.9793      1.00000
    110      -7.9782      1.00000
    111      -7.9157      1.00000
    112      -7.9052      1.00000
    113      -7.8982      1.00000
    114      -7.8879      1.00000
    115      -7.7570      1.00000
    116      -7.7559      1.00000
    117      -7.7365      1.00000
    118      -7.6924      1.00000
    119      -7.6510      1.00000
    120      -7.6044      1.00000
    121      -7.2329      1.00000
    122      -7.0915      1.00000
    123      -7.0893      1.00000
    124      -7.0608      1.00000
    125      -7.0441      1.00000
    126      -7.0405      1.00000
    127      -6.9081      1.00000
    128      -6.9058      1.00000
    129      -6.7517      1.00000
    130      -6.6059      1.00000
    131      -6.5448      1.00000
    132      -6.5140      1.00000
    133      -6.4880      1.00000
    134      -6.4391      1.00000
    135      -6.3935      1.00000
    136      -6.3369      1.00000
    137      -6.3357      1.00000
    138      -6.3259      1.00000
    139      -6.2768      1.00000
    140      -6.2603      1.00000
    141      -6.1856      1.00000
    142      -6.1688      1.00000
    143      -5.8897      1.00000
    144      -5.8542      1.00000
    145      -5.8369      1.00000
    146      -5.8230      1.00000
    147      -5.8224      1.00000
    148      -5.7977      1.00000
    149      -5.7959      1.00000
    150      -5.7353      1.00000
    151      -5.7270      1.00000
    152      -5.7242      1.00000
    153      -5.7063      1.00000
    154      -5.6771      1.00000
    155      -5.6316      1.00000
    156      -5.6017      1.00000
    157      -5.5937      1.00000
    158      -5.5677      1.00000
    159      -5.5265      1.00000
    160      -5.4953      1.00000
    161      -5.4822      1.00000
    162      -5.4713      1.00000
    163      -5.4238      1.00000
    164      -5.3616      1.00000
    165      -5.3400      1.00000
    166      -5.3309      1.00000
    167      -5.3107      1.00000
    168      -5.2964      1.00000
    169      -5.2555      1.00000
    170      -5.2359      1.00000
    171      -5.2297      1.00000
    172      -5.2236      1.00000
    173      -5.2186      1.00000
    174      -5.2104      1.00000
    175      -5.1734      1.00000
    176      -5.1680      1.00000
    177      -5.1646      1.00000
    178      -5.1251      1.00000
    179      -5.0748      1.00000
    180      -4.9644      1.00000
    181      -4.8976      1.00000
    182      -4.8778      1.00000
    183      -4.8462      1.00000
    184      -4.8347      1.00000
    185      -4.8338      1.00000
    186      -4.7446      1.00000
    187      -4.7415      1.00000
    188      -4.6150      1.00000
    189      -4.5899      1.00000
    190      -4.5897      1.00000
    191      -4.5891      1.00000
    192      -4.5515      1.00000
    193      -4.5393      1.00000
    194      -4.5078      1.00000
    195      -4.4797      1.00000
    196      -4.4368      1.00000
    197      -4.3991      1.00000
    198      -4.3329      1.00000
    199      -4.0882      1.00000
    200      -4.0878      1.00000
    201      -4.0776      1.00000
    202      -3.9862      1.00000
    203      -3.9832      1.00000
    204      -3.9692      1.00000
    205      -3.9203      1.00000
    206      -3.9193      1.00000
    207      -3.9123      1.00000
    208      -3.8526      1.00000
    209      -3.6570      1.00000
    210      -3.5112      1.00000
    211      -3.3490      1.00000
    212      -3.3436      1.00000
    213      -3.3331      1.00000
    214      -3.1822      1.00000
    215      -3.1461      1.00000
    216      -2.8128      1.00000
    217      -2.7778      1.00000
    218      -2.6416      1.00000
    219      -2.6147      1.00000
    220      -2.4511      1.00000
    221      -2.4469      1.00000
    222      -2.4459      1.00000
    223      -2.3620      1.00000
    224      -2.3409      1.00000
    225      -2.3327      1.00000
    226      -2.2782      1.00000
    227      -2.2626      1.00000
    228      -2.1703      1.00000
    229      -2.1048      1.00000
    230      -2.0674      1.00000
    231      -2.0561      1.00000
    232      -2.0521      1.00000
    233      -2.0418      1.00000
    234      -2.0070      1.00000
    235      -1.9871      1.00000
    236      -1.9205      1.00000
    237      -1.8488      1.00000
    238      -1.7691      1.00000
    239      -1.7352      1.00000
    240      -1.6241      1.00000
    241      -1.6101      1.00000
    242      -1.5808      1.00000
    243      -1.5795      1.00000
    244      -1.5788      1.00000
    245      -1.5775      1.00000
    246      -1.5452      1.00000
    247      -1.4438      1.00000
    248      -1.4157      1.00000
    249      -1.3827      1.00000
    250      -1.3799      1.00000
    251      -1.3366      1.00000
    252      -1.3174      1.00000
    253      -1.2928      1.00000
    254      -1.2629      1.00000
    255      -1.2604      1.00000
    256      -1.2561      1.00000
    257      -1.2203      1.00000
    258      -1.1647      1.00000
    259      -1.1403      1.00000
    260      -1.1393      1.00000
    261      -1.1230      1.00000
    262      -1.0641      1.00000
    263      -1.0227      1.00000
    264      -1.0061      1.00000
    265      -0.3187      0.00000
    266      -0.2407      0.00000
    267      -0.1197      0.00000
    268      -0.1026      0.00000
    269      -0.0982      0.00000
    270      -0.0784      0.00000
    271       0.2591      0.00000
    272       0.2656      0.00000
    273       0.2971      0.00000
    274       0.3081      0.00000
    275       0.3391      0.00000
    276       0.3729      0.00000
    277       0.4189      0.00000
    278       0.4345      0.00000
    279       0.4394      0.00000
    280       0.4464      0.00000
    281       0.4825      0.00000
    282       0.4905      0.00000
    283       0.6658      0.00000
    284       0.6820      0.00000
    285       0.6928      0.00000
    286       0.6955      0.00000
    287       0.7491      0.00000
    288       0.8020      0.00000
    289       2.1410      0.00000
    290       2.1625      0.00000
    291       2.1906      0.00000
    292       2.2346      0.00000
    293       2.2757      0.00000
    294       2.2815      0.00000
    295       2.7126      0.00000
    296       2.7501      0.00000
    297       2.8193      0.00000
    298       2.8972      0.00000
    299       2.9186      0.00000
    300       2.9199      0.00000
    301       2.9989      0.00000
    302       3.1158      0.00000
    303       3.1784      0.00000
    304       3.1789      0.00000
    305       3.1825      0.00000
    306       3.2343      0.00000
    307       3.2345      0.00000
    308       3.4512      0.00000
    309       3.4760      0.00000
    310       3.5299      0.00000
    311       3.6966      0.00000
    312       3.7168      0.00000
    313       3.7202      0.00000
    314       3.7525      0.00000
    315       3.8022      0.00000
    316       3.8153      0.00000
    317       3.8840      0.00000
    318       3.9025      0.00000
    319       4.0081      0.00000
    320       4.1157      0.00000
    321       4.2971      0.00000
    322       4.3221      0.00000
    323       4.3909      0.00000
    324       4.5746      0.00000
    325       4.6338      0.00000
    326       4.6920      0.00000
    327       4.7420      0.00000
    328       4.7458      0.00000
    329       4.9789      0.00000
    330       5.0007      0.00000

 k-point     2 :       0.0000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -24.4476      1.00000
      2     -24.4390      1.00000
      3     -24.4011      1.00000
      4     -24.3935      1.00000
      5     -24.3861      1.00000
      6     -24.3770      1.00000
      7     -24.3026      1.00000
      8     -24.2926      1.00000
      9     -24.2848      1.00000
     10     -24.2765      1.00000
     11     -24.2652      1.00000
     12     -24.2561      1.00000
     13     -19.3035      1.00000
     14     -19.2851      1.00000
     15     -19.2704      1.00000
     16     -19.2641      1.00000
     17     -19.2573      1.00000
     18     -19.2553      1.00000
     19     -19.2178      1.00000
     20     -19.1760      1.00000
     21     -19.1707      1.00000
     22     -19.1704      1.00000
     23     -19.1101      1.00000
     24     -19.0818      1.00000
     25     -18.4919      1.00000
     26     -18.4818      1.00000
     27     -18.4736      1.00000
     28     -18.4676      1.00000
     29     -18.4591      1.00000
     30     -18.4479      1.00000
     31     -16.7870      1.00000
     32     -16.7724      1.00000
     33     -16.7683      1.00000
     34     -16.7308      1.00000
     35     -16.7120      1.00000
     36     -16.6628      1.00000
     37     -16.5979      1.00000
     38     -16.5593      1.00000
     39     -16.5423      1.00000
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     63     -12.6826      1.00000
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    295       2.7357      0.00000
    296       2.8159      0.00000
    297       2.8377      0.00000
    298       2.9150      0.00000
    299       2.9234      0.00000
    300       2.9400      0.00000
    301       2.9794      0.00000
    302       3.0995      0.00000
    303       3.1765      0.00000
    304       3.1799      0.00000
    305       3.1816      0.00000
    306       3.1897      0.00000
    307       3.2050      0.00000
    308       3.2409      0.00000
    309       3.4485      0.00000
    310       3.4771      0.00000
    311       3.5048      0.00000
    312       3.5922      0.00000
    313       3.7586      0.00000
    314       3.8056      0.00000
    315       3.8202      0.00000
    316       3.8776      0.00000
    317       4.0994      0.00000
    318       4.1386      0.00000
    319       4.1712      0.00000
    320       4.2038      0.00000
    321       4.3039      0.00000
    322       4.3393      0.00000
    323       4.3673      0.00000
    324       4.4619      0.00000
    325       4.6333      0.00000
    326       4.6810      0.00000
    327       4.7584      0.00000
    328       4.7842      0.00000
    329       4.9797      0.00000
    330       5.0223      0.00000

 k-point     4 :      -0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -24.4472      1.00000
      2     -24.4395      1.00000
      3     -24.4013      1.00000
      4     -24.4000      1.00000
      5     -24.3775      1.00000
      6     -24.3768      1.00000
      7     -24.3008      1.00000
      8     -24.2944      1.00000
      9     -24.2839      1.00000
     10     -24.2769      1.00000
     11     -24.2754      1.00000
     12     -24.2482      1.00000
     13     -19.3024      1.00000
     14     -19.2879      1.00000
     15     -19.2662      1.00000
     16     -19.2632      1.00000
     17     -19.2587      1.00000
     18     -19.2525      1.00000
     19     -19.2165      1.00000
     20     -19.1795      1.00000
     21     -19.1785      1.00000
     22     -19.1670      1.00000
     23     -19.1095      1.00000
     24     -19.0821      1.00000
     25     -18.4889      1.00000
     26     -18.4864      1.00000
     27     -18.4821      1.00000
     28     -18.4709      1.00000
     29     -18.4574      1.00000
     30     -18.4327      1.00000
     31     -16.7906      1.00000
     32     -16.7857      1.00000
     33     -16.7829      1.00000
     34     -16.7626      1.00000
     35     -16.7308      1.00000
     36     -16.5996      1.00000
     37     -16.5580      1.00000
     38     -16.5300      1.00000
     39     -16.5185      1.00000
     40     -16.5011      1.00000
     41     -16.4995      1.00000
     42     -16.4823      1.00000
     43     -16.4195      1.00000
     44     -16.3945      1.00000
     45     -16.3938      1.00000
     46     -16.3902      1.00000
     47     -16.3109      1.00000
     48     -16.2460      1.00000
     49     -15.5057      1.00000
     50     -15.4956      1.00000
     51     -15.4873      1.00000
     52     -15.4869      1.00000
     53     -15.4790      1.00000
     54     -15.4263      1.00000
     55     -14.1961      1.00000
     56     -14.1856      1.00000
     57     -14.1837      1.00000
     58     -14.1447      1.00000
     59     -14.1208      1.00000
     60     -14.1032      1.00000
     61     -12.7387      1.00000
     62     -12.7247      1.00000
     63     -12.6838      1.00000
     64     -12.6316      1.00000
     65     -12.6296      1.00000
     66     -12.6164      1.00000
     67     -11.8883      1.00000
     68     -11.7698      1.00000
     69     -11.7694      1.00000
     70     -11.7542      1.00000
     71     -11.7353      1.00000
     72     -11.7100      1.00000
     73     -11.3634      1.00000
     74     -11.0991      1.00000
     75     -11.0778      1.00000
     76     -11.0723      1.00000
     77     -11.0511      1.00000
     78     -11.0202      1.00000
     79     -10.9956      1.00000
     80     -10.9950      1.00000
     81     -10.9370      1.00000
     82     -10.9003      1.00000
     83     -10.8979      1.00000
     84     -10.8621      1.00000
     85     -10.1350      1.00000
     86     -10.0900      1.00000
     87     -10.0809      1.00000
     88     -10.0256      1.00000
     89      -9.7878      1.00000
     90      -9.7141      1.00000
     91      -9.2216      1.00000
     92      -9.0930      1.00000
     93      -9.0906      1.00000
     94      -9.0686      1.00000
     95      -9.0158      1.00000
     96      -8.9642      1.00000
     97      -8.9579      1.00000
     98      -8.7887      1.00000
     99      -8.7750      1.00000
    100      -8.7562      1.00000
    101      -8.6416      1.00000
    102      -8.6407      1.00000
    103      -8.5134      1.00000
    104      -8.5117      1.00000
    105      -8.2144      1.00000
    106      -8.1699      1.00000
    107      -8.1683      1.00000
    108      -8.1025      1.00000
    109      -7.9761      1.00000
    110      -7.9519      1.00000
    111      -7.9382      1.00000
    112      -7.9075      1.00000
    113      -7.9065      1.00000
    114      -7.8725      1.00000
    115      -7.7928      1.00000
    116      -7.7477      1.00000
    117      -7.7012      1.00000
    118      -7.6580      1.00000
    119      -7.6486      1.00000
    120      -7.6478      1.00000
    121      -7.1379      1.00000
    122      -7.1378      1.00000
    123      -7.0903      1.00000
    124      -7.0770      1.00000
    125      -7.0110      1.00000
    126      -6.9897      1.00000
    127      -6.8341      1.00000
    128      -6.8243      1.00000
    129      -6.7254      1.00000
    130      -6.7144      1.00000
    131      -6.6835      1.00000
    132      -6.6234      1.00000
    133      -6.5110      1.00000
    134      -6.4355      1.00000
    135      -6.4293      1.00000
    136      -6.3362      1.00000
    137      -6.3275      1.00000
    138      -6.2818      1.00000
    139      -6.2596      1.00000
    140      -6.2187      1.00000
    141      -6.1834      1.00000
    142      -6.1579      1.00000
    143      -5.8791      1.00000
    144      -5.8746      1.00000
    145      -5.8608      1.00000
    146      -5.8598      1.00000
    147      -5.8412      1.00000
    148      -5.8250      1.00000
    149      -5.7525      1.00000
    150      -5.7503      1.00000
    151      -5.7216      1.00000
    152      -5.6905      1.00000
    153      -5.6735      1.00000
    154      -5.6447      1.00000
    155      -5.6300      1.00000
    156      -5.5932      1.00000
    157      -5.5881      1.00000
    158      -5.5320      1.00000
    159      -5.5278      1.00000
    160      -5.5180      1.00000
    161      -5.4890      1.00000
    162      -5.4795      1.00000
    163      -5.4696      1.00000
    164      -5.4375      1.00000
    165      -5.3871      1.00000
    166      -5.3790      1.00000
    167      -5.3155      1.00000
    168      -5.2901      1.00000
    169      -5.2500      1.00000
    170      -5.2358      1.00000
    171      -5.2053      1.00000
    172      -5.2038      1.00000
    173      -5.1985      1.00000
    174      -5.1935      1.00000
    175      -5.1684      1.00000
    176      -5.0987      1.00000
    177      -5.0865      1.00000
    178      -5.0379      1.00000
    179      -5.0266      1.00000
    180      -4.9724      1.00000
    181      -4.9359      1.00000
    182      -4.8830      1.00000
    183      -4.8703      1.00000
    184      -4.8391      1.00000
    185      -4.8389      1.00000
    186      -4.7695      1.00000
    187      -4.6673      1.00000
    188      -4.6496      1.00000
    189      -4.6474      1.00000
    190      -4.6202      1.00000
    191      -4.5932      1.00000
    192      -4.5652      1.00000
    193      -4.5479      1.00000
    194      -4.5466      1.00000
    195      -4.5277      1.00000
    196      -4.4871      1.00000
    197      -4.2636      1.00000
    198      -4.2620      1.00000
    199      -4.1170      1.00000
    200      -4.0633      1.00000
    201      -4.0359      1.00000
    202      -4.0050      1.00000
    203      -3.9947      1.00000
    204      -3.9856      1.00000
    205      -3.9496      1.00000
    206      -3.9092      1.00000
    207      -3.9058      1.00000
    208      -3.8619      1.00000
    209      -3.8240      1.00000
    210      -3.3724      1.00000
    211      -3.3638      1.00000
    212      -3.2956      1.00000
    213      -3.2814      1.00000
    214      -3.2795      1.00000
    215      -3.0617      1.00000
    216      -2.9638      1.00000
    217      -2.6651      1.00000
    218      -2.6630      1.00000
    219      -2.5309      1.00000
    220      -2.4858      1.00000
    221      -2.4740      1.00000
    222      -2.4280      1.00000
    223      -2.4221      1.00000
    224      -2.3941      1.00000
    225      -2.2803      1.00000
    226      -2.2775      1.00000
    227      -2.2239      1.00000
    228      -2.1830      1.00000
    229      -2.0819      1.00000
    230      -2.0798      1.00000
    231      -2.0715      1.00000
    232      -2.0402      1.00000
    233      -2.0375      1.00000
    234      -2.0300      1.00000
    235      -2.0227      1.00000
    236      -1.9608      1.00000
    237      -1.8150      1.00000
    238      -1.7600      1.00000
    239      -1.7263      1.00000
    240      -1.6350      1.00000
    241      -1.6031      1.00000
    242      -1.5952      1.00000
    243      -1.5837      1.00000
    244      -1.5656      1.00000
    245      -1.5592      1.00000
    246      -1.5353      1.00000
    247      -1.4741      1.00000
    248      -1.3992      1.00000
    249      -1.3569      1.00000
    250      -1.3477      1.00000
    251      -1.3418      1.00000
    252      -1.3327      1.00000
    253      -1.2852      1.00000
    254      -1.2712      1.00000
    255      -1.2392      1.00000
    256      -1.2240      1.00000
    257      -1.1966      1.00000
    258      -1.1575      1.00000
    259      -1.1486      1.00000
    260      -1.1472      1.00000
    261      -1.1175      1.00000
    262      -1.0929      1.00000
    263      -1.0828      1.00000
    264      -1.0095      1.00000
    265      -0.3205      0.00000
    266      -0.2420      0.00000
    267      -0.1366      0.00000
    268      -0.1138      0.00000
    269      -0.0879      0.00000
    270      -0.0629      0.00000
    271       0.2738      0.00000
    272       0.2807      0.00000
    273       0.2877      0.00000
    274       0.3265      0.00000
    275       0.3274      0.00000
    276       0.3527      0.00000
    277       0.3977      0.00000
    278       0.4332      0.00000
    279       0.4587      0.00000
    280       0.4703      0.00000
    281       0.4797      0.00000
    282       0.5033      0.00000
    283       0.5701      0.00000
    284       0.6867      0.00000
    285       0.6881      0.00000
    286       0.6950      0.00000
    287       0.7987      0.00000
    288       0.8008      0.00000
    289       2.1607      0.00000
    290       2.1648      0.00000
    291       2.1869      0.00000
    292       2.2374      0.00000
    293       2.2796      0.00000
    294       2.2854      0.00000
    295       2.7548      0.00000
    296       2.7689      0.00000
    297       2.8105      0.00000
    298       2.9221      0.00000
    299       2.9426      0.00000
    300       2.9681      0.00000
    301       2.9769      0.00000
    302       3.0967      0.00000
    303       3.1713      0.00000
    304       3.1745      0.00000
    305       3.1860      0.00000
    306       3.1970      0.00000
    307       3.2083      0.00000
    308       3.2409      0.00000
    309       3.4971      0.00000
    310       3.5133      0.00000
    311       3.6421      0.00000
    312       3.6477      0.00000
    313       3.6547      0.00000
    314       3.6554      0.00000
    315       3.6795      0.00000
    316       3.8117      0.00000
    317       4.0443      0.00000
    318       4.0728      0.00000
    319       4.1259      0.00000
    320       4.2682      0.00000
    321       4.2727      0.00000
    322       4.4062      0.00000
    323       4.6168      0.00000
    324       4.6247      0.00000
    325       4.6617      0.00000
    326       4.6782      0.00000
    327       4.7539      0.00000
    328       4.7848      0.00000
    329       4.7902      0.00000
    330       4.9336      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.4545      1.00000
      2     -24.4305      1.00000
      3     -24.4005      1.00000
      4     -24.3949      1.00000
      5     -24.3849      1.00000
      6     -24.3785      1.00000
      7     -24.3041      1.00000
      8     -24.3000      1.00000
      9     -24.2772      1.00000
     10     -24.2760      1.00000
     11     -24.2652      1.00000
     12     -24.2558      1.00000
     13     -19.3018      1.00000
     14     -19.3008      1.00000
     15     -19.2690      1.00000
     16     -19.2641      1.00000
     17     -19.2576      1.00000
     18     -19.2202      1.00000
     19     -19.2183      1.00000
     20     -19.1756      1.00000
     21     -19.1730      1.00000
     22     -19.1719      1.00000
     23     -19.1522      1.00000
     24     -19.0591      1.00000
     25     -18.5052      1.00000
     26     -18.4833      1.00000
     27     -18.4702      1.00000
     28     -18.4565      1.00000
     29     -18.4546      1.00000
     30     -18.4499      1.00000
     31     -16.7796      1.00000
     32     -16.7756      1.00000
     33     -16.7420      1.00000
     34     -16.7373      1.00000
     35     -16.7081      1.00000
     36     -16.6646      1.00000
     37     -16.6623      1.00000
     38     -16.5426      1.00000
     39     -16.5029      1.00000
     40     -16.5001      1.00000
     41     -16.4752      1.00000
     42     -16.4734      1.00000
     43     -16.4486      1.00000
     44     -16.4412      1.00000
     45     -16.3766      1.00000
     46     -16.3621      1.00000
     47     -16.2499      1.00000
     48     -16.2488      1.00000
     49     -15.5042      1.00000
     50     -15.5035      1.00000
     51     -15.4935      1.00000
     52     -15.4724      1.00000
     53     -15.4666      1.00000
     54     -15.4448      1.00000
     55     -14.2194      1.00000
     56     -14.1791      1.00000
     57     -14.1610      1.00000
     58     -14.1331      1.00000
     59     -14.1255      1.00000
     60     -14.1153      1.00000
     61     -12.7348      1.00000
     62     -12.7329      1.00000
     63     -12.6952      1.00000
     64     -12.6718      1.00000
     65     -12.6388      1.00000
     66     -12.5514      1.00000
     67     -11.8639      1.00000
     68     -11.8316      1.00000
     69     -11.7736      1.00000
     70     -11.7717      1.00000
     71     -11.7086      1.00000
     72     -11.7080      1.00000
     73     -11.2272      1.00000
     74     -11.1333      1.00000
     75     -11.1092      1.00000
     76     -11.0697      1.00000
     77     -11.0694      1.00000
     78     -11.0153      1.00000
     79     -11.0119      1.00000
     80     -11.0107      1.00000
     81     -10.9945      1.00000
     82     -10.9411      1.00000
     83     -10.8834      1.00000
     84     -10.7845      1.00000
     85     -10.2101      1.00000
     86     -10.0917      1.00000
     87      -9.9918      1.00000
     88      -9.8643      1.00000
     89      -9.7809      1.00000
     90      -9.7772      1.00000
     91      -9.5557      1.00000
     92      -9.1027      1.00000
     93      -9.0306      1.00000
     94      -8.9988      1.00000
     95      -8.9209      1.00000
     96      -8.8729      1.00000
     97      -8.8719      1.00000
     98      -8.8714      1.00000
     99      -8.8710      1.00000
    100      -8.8584      1.00000
    101      -8.5540      1.00000
    102      -8.5530      1.00000
    103      -8.4786      1.00000
    104      -8.3654      1.00000
    105      -8.3434      1.00000
    106      -8.3031      1.00000
    107      -8.2100      1.00000
    108      -8.0065      1.00000
    109      -7.9793      1.00000
    110      -7.9782      1.00000
    111      -7.9157      1.00000
    112      -7.9052      1.00000
    113      -7.8982      1.00000
    114      -7.8879      1.00000
    115      -7.7570      1.00000
    116      -7.7559      1.00000
    117      -7.7365      1.00000
    118      -7.6923      1.00000
    119      -7.6510      1.00000
    120      -7.6043      1.00000
    121      -7.2329      1.00000
    122      -7.0907      1.00000
    123      -7.0896      1.00000
    124      -7.0607      1.00000
    125      -7.0439      1.00000
    126      -7.0411      1.00000
    127      -6.9082      1.00000
    128      -6.9054      1.00000
    129      -6.7517      1.00000
    130      -6.6050      1.00000
    131      -6.5456      1.00000
    132      -6.5138      1.00000
    133      -6.4874      1.00000
    134      -6.4390      1.00000
    135      -6.3936      1.00000
    136      -6.3377      1.00000
    137      -6.3355      1.00000
    138      -6.3257      1.00000
    139      -6.2770      1.00000
    140      -6.2601      1.00000
    141      -6.1865      1.00000
    142      -6.1684      1.00000
    143      -5.8895      1.00000
    144      -5.8541      1.00000
    145      -5.8369      1.00000
    146      -5.8234      1.00000
    147      -5.8223      1.00000
    148      -5.7981      1.00000
    149      -5.7954      1.00000
    150      -5.7356      1.00000
    151      -5.7268      1.00000
    152      -5.7242      1.00000
    153      -5.7070      1.00000
    154      -5.6766      1.00000
    155      -5.6320      1.00000
    156      -5.6018      1.00000
    157      -5.5928      1.00000
    158      -5.5669      1.00000
    159      -5.5261      1.00000
    160      -5.4958      1.00000
    161      -5.4823      1.00000
    162      -5.4714      1.00000
    163      -5.4244      1.00000
    164      -5.3614      1.00000
    165      -5.3408      1.00000
    166      -5.3304      1.00000
    167      -5.3097      1.00000
    168      -5.2958      1.00000
    169      -5.2557      1.00000
    170      -5.2362      1.00000
    171      -5.2298      1.00000
    172      -5.2237      1.00000
    173      -5.2189      1.00000
    174      -5.2100      1.00000
    175      -5.1734      1.00000
    176      -5.1685      1.00000
    177      -5.1652      1.00000
    178      -5.1246      1.00000
    179      -5.0748      1.00000
    180      -4.9645      1.00000
    181      -4.8976      1.00000
    182      -4.8779      1.00000
    183      -4.8459      1.00000
    184      -4.8349      1.00000
    185      -4.8339      1.00000
    186      -4.7447      1.00000
    187      -4.7414      1.00000
    188      -4.6166      1.00000
    189      -4.5901      1.00000
    190      -4.5895      1.00000
    191      -4.5889      1.00000
    192      -4.5502      1.00000
    193      -4.5392      1.00000
    194      -4.5076      1.00000
    195      -4.4798      1.00000
    196      -4.4361      1.00000
    197      -4.4000      1.00000
    198      -4.3328      1.00000
    199      -4.0882      1.00000
    200      -4.0879      1.00000
    201      -4.0776      1.00000
    202      -3.9862      1.00000
    203      -3.9832      1.00000
    204      -3.9693      1.00000
    205      -3.9205      1.00000
    206      -3.9189      1.00000
    207      -3.9121      1.00000
    208      -3.8525      1.00000
    209      -3.6571      1.00000
    210      -3.5114      1.00000
    211      -3.3490      1.00000
    212      -3.3434      1.00000
    213      -3.3330      1.00000
    214      -3.1823      1.00000
    215      -3.1461      1.00000
    216      -2.8128      1.00000
    217      -2.7778      1.00000
    218      -2.6414      1.00000
    219      -2.6148      1.00000
    220      -2.4509      1.00000
    221      -2.4470      1.00000
    222      -2.4453      1.00000
    223      -2.3622      1.00000
    224      -2.3408      1.00000
    225      -2.3328      1.00000
    226      -2.2777      1.00000
    227      -2.2628      1.00000
    228      -2.1706      1.00000
    229      -2.1048      1.00000
    230      -2.0671      1.00000
    231      -2.0563      1.00000
    232      -2.0524      1.00000
    233      -2.0417      1.00000
    234      -2.0068      1.00000
    235      -1.9872      1.00000
    236      -1.9203      1.00000
    237      -1.8489      1.00000
    238      -1.7695      1.00000
    239      -1.7353      1.00000
    240      -1.6238      1.00000
    241      -1.6099      1.00000
    242      -1.5813      1.00000
    243      -1.5799      1.00000
    244      -1.5789      1.00000
    245      -1.5781      1.00000
    246      -1.5449      1.00000
    247      -1.4437      1.00000
    248      -1.4159      1.00000
    249      -1.3825      1.00000
    250      -1.3803      1.00000
    251      -1.3366      1.00000
    252      -1.3176      1.00000
    253      -1.2940      1.00000
    254      -1.2625      1.00000
    255      -1.2602      1.00000
    256      -1.2561      1.00000
    257      -1.2208      1.00000
    258      -1.1645      1.00000
    259      -1.1400      1.00000
    260      -1.1396      1.00000
    261      -1.1232      1.00000
    262      -1.0638      1.00000
    263      -1.0226      1.00000
    264      -1.0069      1.00000
    265      -0.3191      0.00000
    266      -0.2408      0.00000
    267      -0.1211      0.00000
    268      -0.1022      0.00000
    269      -0.0970      0.00000
    270      -0.0794      0.00000
    271       0.2595      0.00000
    272       0.2661      0.00000
    273       0.2967      0.00000
    274       0.3083      0.00000
    275       0.3390      0.00000
    276       0.3729      0.00000
    277       0.4196      0.00000
    278       0.4340      0.00000
    279       0.4400      0.00000
    280       0.4456      0.00000
    281       0.4835      0.00000
    282       0.4907      0.00000
    283       0.6658      0.00000
    284       0.6817      0.00000
    285       0.6932      0.00000
    286       0.6958      0.00000
    287       0.7488      0.00000
    288       0.8020      0.00000
    289       2.1410      0.00000
    290       2.1625      0.00000
    291       2.1909      0.00000
    292       2.2346      0.00000
    293       2.2758      0.00000
    294       2.2811      0.00000
    295       2.7126      0.00000
    296       2.7503      0.00000
    297       2.8192      0.00000
    298       2.8972      0.00000
    299       2.9186      0.00000
    300       2.9200      0.00000
    301       2.9989      0.00000
    302       3.1159      0.00000
    303       3.1784      0.00000
    304       3.1789      0.00000
    305       3.1825      0.00000
    306       3.2343      0.00000
    307       3.2344      0.00000
    308       3.4511      0.00000
    309       3.4759      0.00000
    310       3.5296      0.00000
    311       3.6960      0.00000
    312       3.7168      0.00000
    313       3.7206      0.00000
    314       3.7521      0.00000
    315       3.8027      0.00000
    316       3.8156      0.00000
    317       3.8841      0.00000
    318       3.9024      0.00000
    319       4.0075      0.00000
    320       4.1157      0.00000
    321       4.2970      0.00000
    322       4.3225      0.00000
    323       4.3907      0.00000
    324       4.5747      0.00000
    325       4.6339      0.00000
    326       4.6919      0.00000
    327       4.7418      0.00000
    328       4.7458      0.00000
    329       4.9834      0.00000
    330       5.0111      0.00000

 k-point     2 :       0.0000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -24.4475      1.00000
      2     -24.4393      1.00000
      3     -24.4012      1.00000
      4     -24.3936      1.00000
      5     -24.3866      1.00000
      6     -24.3768      1.00000
      7     -24.3032      1.00000
      8     -24.2920      1.00000
      9     -24.2842      1.00000
     10     -24.2766      1.00000
     11     -24.2648      1.00000
     12     -24.2561      1.00000
     13     -19.3031      1.00000
     14     -19.2855      1.00000
     15     -19.2711      1.00000
     16     -19.2639      1.00000
     17     -19.2581      1.00000
     18     -19.2544      1.00000
     19     -19.2176      1.00000
     20     -19.1760      1.00000
     21     -19.1708      1.00000
     22     -19.1703      1.00000
     23     -19.1099      1.00000
     24     -19.0819      1.00000
     25     -18.4911      1.00000
     26     -18.4822      1.00000
     27     -18.4736      1.00000
     28     -18.4676      1.00000
     29     -18.4588      1.00000
     30     -18.4486      1.00000
     31     -16.7861      1.00000
     32     -16.7726      1.00000
     33     -16.7683      1.00000
     34     -16.7312      1.00000
     35     -16.7120      1.00000
     36     -16.6629      1.00000
     37     -16.5978      1.00000
     38     -16.5591      1.00000
     39     -16.5423      1.00000
     40     -16.5001      1.00000
     41     -16.4837      1.00000
     42     -16.4488      1.00000
     43     -16.4415      1.00000
     44     -16.3892      1.00000
     45     -16.3765      1.00000
     46     -16.3612      1.00000
     47     -16.3109      1.00000
     48     -16.2467      1.00000
     49     -15.5064      1.00000
     50     -15.4940      1.00000
     51     -15.4933      1.00000
     52     -15.4797      1.00000
     53     -15.4716      1.00000
     54     -15.4451      1.00000
     55     -14.1972      1.00000
     56     -14.1713      1.00000
     57     -14.1524      1.00000
     58     -14.1496      1.00000
     59     -14.1384      1.00000
     60     -14.1114      1.00000
     61     -12.7401      1.00000
     62     -12.6956      1.00000
     63     -12.6826      1.00000
     64     -12.6716      1.00000
     65     -12.6405      1.00000
     66     -12.6144      1.00000
     67     -11.8643      1.00000
     68     -11.8311      1.00000
     69     -11.7720      1.00000
     70     -11.7545      1.00000
     71     -11.7344      1.00000
     72     -11.7105      1.00000
     73     -11.2278      1.00000
     74     -11.1085      1.00000
     75     -11.0993      1.00000
     76     -11.0713      1.00000
     77     -11.0516      1.00000
     78     -11.0246      1.00000
     79     -11.0122      1.00000
     80     -10.9948      1.00000
     81     -10.9406      1.00000
     82     -10.9344      1.00000
     83     -10.8852      1.00000
     84     -10.8606      1.00000
     85     -10.1395      1.00000
     86     -10.0890      1.00000
     87     -10.0333      1.00000
     88      -9.9891      1.00000
     89      -9.8678      1.00000
     90      -9.7826      1.00000
     91      -9.2230      1.00000
     92      -9.1031      1.00000
     93      -9.0694      1.00000
     94      -9.0291      1.00000
     95      -8.9992      1.00000
     96      -8.9572      1.00000
     97      -8.9208      1.00000
     98      -8.8585      1.00000
     99      -8.7896      1.00000
    100      -8.7560      1.00000
    101      -8.6415      1.00000
    102      -8.6409      1.00000
    103      -8.4805      1.00000
    104      -8.3444      1.00000
    105      -8.3021      1.00000
    106      -8.2143      1.00000
    107      -8.2108      1.00000
    108      -8.1020      1.00000
    109      -7.9772      1.00000
    110      -7.9505      1.00000
    111      -7.9387      1.00000
    112      -7.9053      1.00000
    113      -7.8982      1.00000
    114      -7.8877      1.00000
    115      -7.7488      1.00000
    116      -7.7367      1.00000
    117      -7.7000      1.00000
    118      -7.6910      1.00000
    119      -7.6589      1.00000
    120      -7.6512      1.00000
    121      -7.1395      1.00000
    122      -7.1314      1.00000
    123      -7.0677      1.00000
    124      -7.0577      1.00000
    125      -7.0567      1.00000
    126      -7.0101      1.00000
    127      -6.9867      1.00000
    128      -6.8233      1.00000
    129      -6.7549      1.00000
    130      -6.6820      1.00000
    131      -6.5489      1.00000
    132      -6.5209      1.00000
    133      -6.4512      1.00000
    134      -6.4460      1.00000
    135      -6.3987      1.00000
    136      -6.3728      1.00000
    137      -6.3527      1.00000
    138      -6.2914      1.00000
    139      -6.2669      1.00000
    140      -6.2426      1.00000
    141      -6.1997      1.00000
    142      -6.1754      1.00000
    143      -5.8877      1.00000
    144      -5.8729      1.00000
    145      -5.8609      1.00000
    146      -5.8369      1.00000
    147      -5.8147      1.00000
    148      -5.8000      1.00000
    149      -5.7526      1.00000
    150      -5.7261      1.00000
    151      -5.7161      1.00000
    152      -5.6885      1.00000
    153      -5.6874      1.00000
    154      -5.6827      1.00000
    155      -5.6466      1.00000
    156      -5.6276      1.00000
    157      -5.5621      1.00000
    158      -5.5420      1.00000
    159      -5.5021      1.00000
    160      -5.4958      1.00000
    161      -5.4828      1.00000
    162      -5.4804      1.00000
    163      -5.4499      1.00000
    164      -5.4383      1.00000
    165      -5.3946      1.00000
    166      -5.3600      1.00000
    167      -5.3476      1.00000
    168      -5.3254      1.00000
    169      -5.3147      1.00000
    170      -5.2964      1.00000
    171      -5.2375      1.00000
    172      -5.2080      1.00000
    173      -5.2029      1.00000
    174      -5.1729      1.00000
    175      -5.1386      1.00000
    176      -5.0940      1.00000
    177      -5.0640      1.00000
    178      -5.0570      1.00000
    179      -4.9628      1.00000
    180      -4.9600      1.00000
    181      -4.9581      1.00000
    182      -4.8828      1.00000
    183      -4.8766      1.00000
    184      -4.8644      1.00000
    185      -4.8452      1.00000
    186      -4.7631      1.00000
    187      -4.6718      1.00000
    188      -4.6568      1.00000
    189      -4.6407      1.00000
    190      -4.5894      1.00000
    191      -4.5772      1.00000
    192      -4.5391      1.00000
    193      -4.5280      1.00000
    194      -4.5089      1.00000
    195      -4.4924      1.00000
    196      -4.4763      1.00000
    197      -4.4106      1.00000
    198      -4.3294      1.00000
    199      -4.1174      1.00000
    200      -4.0613      1.00000
    201      -4.0350      1.00000
    202      -3.9994      1.00000
    203      -3.9874      1.00000
    204      -3.9816      1.00000
    205      -3.9664      1.00000
    206      -3.9413      1.00000
    207      -3.9120      1.00000
    208      -3.8614      1.00000
    209      -3.6579      1.00000
    210      -3.5093      1.00000
    211      -3.3455      1.00000
    212      -3.2852      1.00000
    213      -3.1896      1.00000
    214      -3.1463      1.00000
    215      -3.0683      1.00000
    216      -2.9622      1.00000
    217      -2.6850      1.00000
    218      -2.6436      1.00000
    219      -2.6250      1.00000
    220      -2.6165      1.00000
    221      -2.5323      1.00000
    222      -2.4057      1.00000
    223      -2.3799      1.00000
    224      -2.3473      1.00000
    225      -2.3429      1.00000
    226      -2.2741      1.00000
    227      -2.2334      1.00000
    228      -2.1569      1.00000
    229      -2.1375      1.00000
    230      -2.0631      1.00000
    231      -2.0502      1.00000
    232      -2.0441      1.00000
    233      -2.0295      1.00000
    234      -2.0107      1.00000
    235      -1.9839      1.00000
    236      -1.9786      1.00000
    237      -1.8183      1.00000
    238      -1.7500      1.00000
    239      -1.7347      1.00000
    240      -1.6041      1.00000
    241      -1.5997      1.00000
    242      -1.5872      1.00000
    243      -1.5864      1.00000
    244      -1.5590      1.00000
    245      -1.5536      1.00000
    246      -1.5400      1.00000
    247      -1.4519      1.00000
    248      -1.4078      1.00000
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    250      -1.3559      1.00000
    251      -1.3464      1.00000
    252      -1.3231      1.00000
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    254      -1.2610      1.00000
    255      -1.2498      1.00000
    256      -1.2392      1.00000
    257      -1.2279      1.00000
    258      -1.1711      1.00000
    259      -1.1572      1.00000
    260      -1.1505      1.00000
    261      -1.1315      1.00000
    262      -1.0712      1.00000
    263      -1.0432      1.00000
    264      -1.0211      1.00000
    265      -0.2842      0.00000
    266      -0.2805      0.00000
    267      -0.1181      0.00000
    268      -0.1066      0.00000
    269      -0.0965      0.00000
    270      -0.0780      0.00000
    271       0.2740      0.00000
    272       0.2940      0.00000
    273       0.3027      0.00000
    274       0.3129      0.00000
    275       0.3260      0.00000
    276       0.3392      0.00000
    277       0.4235      0.00000
    278       0.4384      0.00000
    279       0.4479      0.00000
    280       0.4564      0.00000
    281       0.4748      0.00000
    282       0.4825      0.00000
    283       0.6458      0.00000
    284       0.6838      0.00000
    285       0.6870      0.00000
    286       0.7103      0.00000
    287       0.7447      0.00000
    288       0.8024      0.00000
    289       2.1576      0.00000
    290       2.1856      0.00000
    291       2.1912      0.00000
    292       2.2353      0.00000
    293       2.2372      0.00000
    294       2.2852      0.00000
    295       2.7360      0.00000
    296       2.8161      0.00000
    297       2.8373      0.00000
    298       2.9152      0.00000
    299       2.9234      0.00000
    300       2.9397      0.00000
    301       2.9787      0.00000
    302       3.1001      0.00000
    303       3.1767      0.00000
    304       3.1801      0.00000
    305       3.1815      0.00000
    306       3.1898      0.00000
    307       3.2048      0.00000
    308       3.2407      0.00000
    309       3.4489      0.00000
    310       3.4766      0.00000
    311       3.5057      0.00000
    312       3.5917      0.00000
    313       3.7585      0.00000
    314       3.8053      0.00000
    315       3.8208      0.00000
    316       3.8770      0.00000
    317       4.0975      0.00000
    318       4.1383      0.00000
    319       4.1718      0.00000
    320       4.2044      0.00000
    321       4.3048      0.00000
    322       4.3398      0.00000
    323       4.3686      0.00000
    324       4.4609      0.00000
    325       4.6344      0.00000
    326       4.6806      0.00000
    327       4.7586      0.00000
    328       4.7836      0.00000
    329       4.9780      0.00000
    330       5.0219      0.00000

 k-point     3 :       0.0000   -0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.4476      1.00000
      2     -24.4392      1.00000
      3     -24.4008      1.00000
      4     -24.3941      1.00000
      5     -24.3869      1.00000
      6     -24.3765      1.00000
      7     -24.3036      1.00000
      8     -24.2918      1.00000
      9     -24.2835      1.00000
     10     -24.2771      1.00000
     11     -24.2650      1.00000
     12     -24.2559      1.00000
     13     -19.3034      1.00000
     14     -19.2850      1.00000
     15     -19.2701      1.00000
     16     -19.2649      1.00000
     17     -19.2576      1.00000
     18     -19.2553      1.00000
     19     -19.2175      1.00000
     20     -19.1758      1.00000
     21     -19.1713      1.00000
     22     -19.1700      1.00000
     23     -19.1096      1.00000
     24     -19.0822      1.00000
     25     -18.4909      1.00000
     26     -18.4824      1.00000
     27     -18.4738      1.00000
     28     -18.4673      1.00000
     29     -18.4587      1.00000
     30     -18.4487      1.00000
     31     -16.7866      1.00000
     32     -16.7729      1.00000
     33     -16.7669      1.00000
     34     -16.7310      1.00000
     35     -16.7134      1.00000
     36     -16.6628      1.00000
     37     -16.5989      1.00000
     38     -16.5583      1.00000
     39     -16.5403      1.00000
     40     -16.5006      1.00000
     41     -16.4823      1.00000
     42     -16.4496      1.00000
     43     -16.4422      1.00000
     44     -16.3907      1.00000
     45     -16.3769      1.00000
     46     -16.3603      1.00000
     47     -16.3117      1.00000
     48     -16.2457      1.00000
     49     -15.5060      1.00000
     50     -15.4945      1.00000
     51     -15.4935      1.00000
     52     -15.4794      1.00000
     53     -15.4711      1.00000
     54     -15.4455      1.00000
     55     -14.1972      1.00000
     56     -14.1715      1.00000
     57     -14.1529      1.00000
     58     -14.1491      1.00000
     59     -14.1380      1.00000
     60     -14.1116      1.00000
     61     -12.7402      1.00000
     62     -12.6955      1.00000
     63     -12.6819      1.00000
     64     -12.6722      1.00000
     65     -12.6399      1.00000
     66     -12.6150      1.00000
     67     -11.8646      1.00000
     68     -11.8306      1.00000
     69     -11.7721      1.00000
     70     -11.7543      1.00000
     71     -11.7348      1.00000
     72     -11.7103      1.00000
     73     -11.2278      1.00000
     74     -11.1089      1.00000
     75     -11.0995      1.00000
     76     -11.0708      1.00000
     77     -11.0517      1.00000
     78     -11.0248      1.00000
     79     -11.0121      1.00000
     80     -10.9945      1.00000
     81     -10.9417      1.00000
     82     -10.9332      1.00000
     83     -10.8845      1.00000
     84     -10.8613      1.00000
     85     -10.1396      1.00000
     86     -10.0890      1.00000
     87     -10.0327      1.00000
     88      -9.9896      1.00000
     89      -9.8673      1.00000
     90      -9.7834      1.00000
     91      -9.2228      1.00000
     92      -9.1029      1.00000
     93      -9.0690      1.00000
     94      -9.0294      1.00000
     95      -8.9992      1.00000
     96      -8.9575      1.00000
     97      -8.9208      1.00000
     98      -8.8586      1.00000
     99      -8.7888      1.00000
    100      -8.7569      1.00000
    101      -8.6417      1.00000
    102      -8.6405      1.00000
    103      -8.4798      1.00000
    104      -8.3451      1.00000
    105      -8.3035      1.00000
    106      -8.2137      1.00000
    107      -8.2090      1.00000
    108      -8.1028      1.00000
    109      -7.9763      1.00000
    110      -7.9519      1.00000
    111      -7.9381      1.00000
    112      -7.9059      1.00000
    113      -7.8970      1.00000
    114      -7.8885      1.00000
    115      -7.7491      1.00000
    116      -7.7364      1.00000
    117      -7.6995      1.00000
    118      -7.6915      1.00000
    119      -7.6592      1.00000
    120      -7.6509      1.00000
    121      -7.1399      1.00000
    122      -7.1320      1.00000
    123      -7.0679      1.00000
    124      -7.0580      1.00000
    125      -7.0563      1.00000
    126      -7.0099      1.00000
    127      -6.9862      1.00000
    128      -6.8235      1.00000
    129      -6.7550      1.00000
    130      -6.6815      1.00000
    131      -6.5485      1.00000
    132      -6.5210      1.00000
    133      -6.4515      1.00000
    134      -6.4450      1.00000
    135      -6.3989      1.00000
    136      -6.3733      1.00000
    137      -6.3516      1.00000
    138      -6.2920      1.00000
    139      -6.2667      1.00000
    140      -6.2450      1.00000
    141      -6.2001      1.00000
    142      -6.1741      1.00000
    143      -5.8871      1.00000
    144      -5.8723      1.00000
    145      -5.8610      1.00000
    146      -5.8384      1.00000
    147      -5.8140      1.00000
    148      -5.7990      1.00000
    149      -5.7518      1.00000
    150      -5.7265      1.00000
    151      -5.7169      1.00000
    152      -5.6892      1.00000
    153      -5.6873      1.00000
    154      -5.6806      1.00000
    155      -5.6460      1.00000
    156      -5.6282      1.00000
    157      -5.5633      1.00000
    158      -5.5434      1.00000
    159      -5.5018      1.00000
    160      -5.4966      1.00000
    161      -5.4829      1.00000
    162      -5.4796      1.00000
    163      -5.4506      1.00000
    164      -5.4376      1.00000
    165      -5.3956      1.00000
    166      -5.3589      1.00000
    167      -5.3469      1.00000
    168      -5.3253      1.00000
    169      -5.3150      1.00000
    170      -5.2973      1.00000
    171      -5.2365      1.00000
    172      -5.2076      1.00000
    173      -5.2027      1.00000
    174      -5.1714      1.00000
    175      -5.1385      1.00000
    176      -5.0957      1.00000
    177      -5.0642      1.00000
    178      -5.0575      1.00000
    179      -4.9613      1.00000
    180      -4.9608      1.00000
    181      -4.9582      1.00000
    182      -4.8828      1.00000
    183      -4.8771      1.00000
    184      -4.8643      1.00000
    185      -4.8445      1.00000
    186      -4.7648      1.00000
    187      -4.6720      1.00000
    188      -4.6553      1.00000
    189      -4.6399      1.00000
    190      -4.5898      1.00000
    191      -4.5790      1.00000
    192      -4.5391      1.00000
    193      -4.5282      1.00000
    194      -4.5088      1.00000
    195      -4.4931      1.00000
    196      -4.4756      1.00000
    197      -4.4091      1.00000
    198      -4.3303      1.00000
    199      -4.1173      1.00000
    200      -4.0603      1.00000
    201      -4.0362      1.00000
    202      -3.9969      1.00000
    203      -3.9884      1.00000
    204      -3.9806      1.00000
    205      -3.9648      1.00000
    206      -3.9429      1.00000
    207      -3.9128      1.00000
    208      -3.8617      1.00000
    209      -3.6569      1.00000
    210      -3.5103      1.00000
    211      -3.3462      1.00000
    212      -3.2851      1.00000
    213      -3.1895      1.00000
    214      -3.1463      1.00000
    215      -3.0691      1.00000
    216      -2.9607      1.00000
    217      -2.6848      1.00000
    218      -2.6444      1.00000
    219      -2.6252      1.00000
    220      -2.6161      1.00000
    221      -2.5326      1.00000
    222      -2.4066      1.00000
    223      -2.3797      1.00000
    224      -2.3469      1.00000
    225      -2.3428      1.00000
    226      -2.2745      1.00000
    227      -2.2326      1.00000
    228      -2.1569      1.00000
    229      -2.1376      1.00000
    230      -2.0635      1.00000
    231      -2.0502      1.00000
    232      -2.0437      1.00000
    233      -2.0294      1.00000
    234      -2.0111      1.00000
    235      -1.9836      1.00000
    236      -1.9784      1.00000
    237      -1.8187      1.00000
    238      -1.7502      1.00000
    239      -1.7347      1.00000
    240      -1.6039      1.00000
    241      -1.5996      1.00000
    242      -1.5874      1.00000
    243      -1.5859      1.00000
    244      -1.5599      1.00000
    245      -1.5538      1.00000
    246      -1.5390      1.00000
    247      -1.4516      1.00000
    248      -1.4079      1.00000
    249      -1.3715      1.00000
    250      -1.3550      1.00000
    251      -1.3463      1.00000
    252      -1.3238      1.00000
    253      -1.2657      1.00000
    254      -1.2611      1.00000
    255      -1.2495      1.00000
    256      -1.2396      1.00000
    257      -1.2280      1.00000
    258      -1.1712      1.00000
    259      -1.1569      1.00000
    260      -1.1507      1.00000
    261      -1.1314      1.00000
    262      -1.0709      1.00000
    263      -1.0439      1.00000
    264      -1.0205      1.00000
    265      -0.2846      0.00000
    266      -0.2803      0.00000
    267      -0.1168      0.00000
    268      -0.1071      0.00000
    269      -0.0964      0.00000
    270      -0.0789      0.00000
    271       0.2735      0.00000
    272       0.2940      0.00000
    273       0.3024      0.00000
    274       0.3133      0.00000
    275       0.3263      0.00000
    276       0.3397      0.00000
    277       0.4232      0.00000
    278       0.4391      0.00000
    279       0.4471      0.00000
    280       0.4564      0.00000
    281       0.4746      0.00000
    282       0.4827      0.00000
    283       0.6464      0.00000
    284       0.6829      0.00000
    285       0.6871      0.00000
    286       0.7098      0.00000
    287       0.7451      0.00000
    288       0.8026      0.00000
    289       2.1583      0.00000
    290       2.1860      0.00000
    291       2.1909      0.00000
    292       2.2349      0.00000
    293       2.2375      0.00000
    294       2.2845      0.00000
    295       2.7356      0.00000
    296       2.8159      0.00000
    297       2.8379      0.00000
    298       2.9150      0.00000
    299       2.9232      0.00000
    300       2.9400      0.00000
    301       2.9794      0.00000
    302       3.0996      0.00000
    303       3.1767      0.00000
    304       3.1800      0.00000
    305       3.1815      0.00000
    306       3.1896      0.00000
    307       3.2049      0.00000
    308       3.2409      0.00000
    309       3.4486      0.00000
    310       3.4768      0.00000
    311       3.5049      0.00000
    312       3.5927      0.00000
    313       3.7586      0.00000
    314       3.8056      0.00000
    315       3.8202      0.00000
    316       3.8773      0.00000
    317       4.0988      0.00000
    318       4.1393      0.00000
    319       4.1709      0.00000
    320       4.2040      0.00000
    321       4.3038      0.00000
    322       4.3396      0.00000
    323       4.3677      0.00000
    324       4.4609      0.00000
    325       4.6334      0.00000
    326       4.6806      0.00000
    327       4.7586      0.00000
    328       4.7845      0.00000
    329       4.9784      0.00000
    330       5.0380      0.00000

 k-point     4 :      -0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -24.4474      1.00000
      2     -24.4394      1.00000
      3     -24.4012      1.00000
      4     -24.4004      1.00000
      5     -24.3785      1.00000
      6     -24.3762      1.00000
      7     -24.3000      1.00000
      8     -24.2950      1.00000
      9     -24.2844      1.00000
     10     -24.2761      1.00000
     11     -24.2750      1.00000
     12     -24.2482      1.00000
     13     -19.3026      1.00000
     14     -19.2869      1.00000
     15     -19.2666      1.00000
     16     -19.2640      1.00000
     17     -19.2587      1.00000
     18     -19.2527      1.00000
     19     -19.2160      1.00000
     20     -19.1792      1.00000
     21     -19.1785      1.00000
     22     -19.1668      1.00000
     23     -19.1097      1.00000
     24     -19.0820      1.00000
     25     -18.4889      1.00000
     26     -18.4853      1.00000
     27     -18.4821      1.00000
     28     -18.4719      1.00000
     29     -18.4574      1.00000
     30     -18.4329      1.00000
     31     -16.7894      1.00000
     32     -16.7858      1.00000
     33     -16.7828      1.00000
     34     -16.7638      1.00000
     35     -16.7308      1.00000
     36     -16.5995      1.00000
     37     -16.5580      1.00000
     38     -16.5300      1.00000
     39     -16.5186      1.00000
     40     -16.5011      1.00000
     41     -16.4996      1.00000
     42     -16.4823      1.00000
     43     -16.4194      1.00000
     44     -16.3943      1.00000
     45     -16.3938      1.00000
     46     -16.3902      1.00000
     47     -16.3110      1.00000
     48     -16.2460      1.00000
     49     -15.5057      1.00000
     50     -15.4948      1.00000
     51     -15.4877      1.00000
     52     -15.4873      1.00000
     53     -15.4790      1.00000
     54     -15.4264      1.00000
     55     -14.1953      1.00000
     56     -14.1856      1.00000
     57     -14.1837      1.00000
     58     -14.1450      1.00000
     59     -14.1208      1.00000
     60     -14.1036      1.00000
     61     -12.7387      1.00000
     62     -12.7244      1.00000
     63     -12.6836      1.00000
     64     -12.6316      1.00000
     65     -12.6300      1.00000
     66     -12.6164      1.00000
     67     -11.8883      1.00000
     68     -11.7698      1.00000
     69     -11.7694      1.00000
     70     -11.7542      1.00000
     71     -11.7353      1.00000
     72     -11.7100      1.00000
     73     -11.3634      1.00000
     74     -11.0990      1.00000
     75     -11.0777      1.00000
     76     -11.0723      1.00000
     77     -11.0511      1.00000
     78     -11.0202      1.00000
     79     -10.9956      1.00000
     80     -10.9951      1.00000
     81     -10.9365      1.00000
     82     -10.9004      1.00000
     83     -10.8984      1.00000
     84     -10.8621      1.00000
     85     -10.1350      1.00000
     86     -10.0893      1.00000
     87     -10.0809      1.00000
     88     -10.0261      1.00000
     89      -9.7879      1.00000
     90      -9.7141      1.00000
     91      -9.2215      1.00000
     92      -9.0925      1.00000
     93      -9.0906      1.00000
     94      -9.0693      1.00000
     95      -9.0157      1.00000
     96      -8.9643      1.00000
     97      -8.9577      1.00000
     98      -8.7887      1.00000
     99      -8.7757      1.00000
    100      -8.7555      1.00000
    101      -8.6417      1.00000
    102      -8.6408      1.00000
    103      -8.5134      1.00000
    104      -8.5116      1.00000
    105      -8.2142      1.00000
    106      -8.1701      1.00000
    107      -8.1683      1.00000
    108      -8.1025      1.00000
    109      -7.9761      1.00000
    110      -7.9519      1.00000
    111      -7.9382      1.00000
    112      -7.9075      1.00000
    113      -7.9065      1.00000
    114      -7.8725      1.00000
    115      -7.7928      1.00000
    116      -7.7477      1.00000
    117      -7.7012      1.00000
    118      -7.6580      1.00000
    119      -7.6485      1.00000
    120      -7.6478      1.00000
    121      -7.1379      1.00000
    122      -7.1372      1.00000
    123      -7.0903      1.00000
    124      -7.0772      1.00000
    125      -7.0109      1.00000
    126      -6.9898      1.00000
    127      -6.8339      1.00000
    128      -6.8243      1.00000
    129      -6.7254      1.00000
    130      -6.7145      1.00000
    131      -6.6835      1.00000
    132      -6.6234      1.00000
    133      -6.5108      1.00000
    134      -6.4354      1.00000
    135      -6.4277      1.00000
    136      -6.3365      1.00000
    137      -6.3277      1.00000
    138      -6.2818      1.00000
    139      -6.2606      1.00000
    140      -6.2189      1.00000
    141      -6.1840      1.00000
    142      -6.1576      1.00000
    143      -5.8788      1.00000
    144      -5.8740      1.00000
    145      -5.8607      1.00000
    146      -5.8603      1.00000
    147      -5.8407      1.00000
    148      -5.8258      1.00000
    149      -5.7535      1.00000
    150      -5.7503      1.00000
    151      -5.7223      1.00000
    152      -5.6902      1.00000
    153      -5.6726      1.00000
    154      -5.6439      1.00000
    155      -5.6293      1.00000
    156      -5.5926      1.00000
    157      -5.5893      1.00000
    158      -5.5312      1.00000
    159      -5.5279      1.00000
    160      -5.5179      1.00000
    161      -5.4897      1.00000
    162      -5.4796      1.00000
    163      -5.4696      1.00000
    164      -5.4371      1.00000
    165      -5.3872      1.00000
    166      -5.3794      1.00000
    167      -5.3157      1.00000
    168      -5.2899      1.00000
    169      -5.2500      1.00000
    170      -5.2360      1.00000
    171      -5.2049      1.00000
    172      -5.2042      1.00000
    173      -5.1988      1.00000
    174      -5.1931      1.00000
    175      -5.1684      1.00000
    176      -5.0988      1.00000
    177      -5.0861      1.00000
    178      -5.0383      1.00000
    179      -5.0266      1.00000
    180      -4.9719      1.00000
    181      -4.9366      1.00000
    182      -4.8830      1.00000
    183      -4.8704      1.00000
    184      -4.8394      1.00000
    185      -4.8384      1.00000
    186      -4.7697      1.00000
    187      -4.6672      1.00000
    188      -4.6495      1.00000
    189      -4.6481      1.00000
    190      -4.6201      1.00000
    191      -4.5925      1.00000
    192      -4.5659      1.00000
    193      -4.5473      1.00000
    194      -4.5466      1.00000
    195      -4.5277      1.00000
    196      -4.4871      1.00000
    197      -4.2635      1.00000
    198      -4.2620      1.00000
    199      -4.1171      1.00000
    200      -4.0631      1.00000
    201      -4.0359      1.00000
    202      -4.0058      1.00000
    203      -3.9949      1.00000
    204      -3.9845      1.00000
    205      -3.9494      1.00000
    206      -3.9091      1.00000
    207      -3.9060      1.00000
    208      -3.8620      1.00000
    209      -3.8241      1.00000
    210      -3.3724      1.00000
    211      -3.3638      1.00000
    212      -3.2958      1.00000
    213      -3.2816      1.00000
    214      -3.2795      1.00000
    215      -3.0615      1.00000
    216      -2.9637      1.00000
    217      -2.6651      1.00000
    218      -2.6630      1.00000
    219      -2.5309      1.00000
    220      -2.4858      1.00000
    221      -2.4737      1.00000
    222      -2.4281      1.00000
    223      -2.4218      1.00000
    224      -2.3942      1.00000
    225      -2.2798      1.00000
    226      -2.2778      1.00000
    227      -2.2238      1.00000
    228      -2.1831      1.00000
    229      -2.0820      1.00000
    230      -2.0800      1.00000
    231      -2.0714      1.00000
    232      -2.0405      1.00000
    233      -2.0375      1.00000
    234      -2.0300      1.00000
    235      -2.0224      1.00000
    236      -1.9609      1.00000
    237      -1.8147      1.00000
    238      -1.7600      1.00000
    239      -1.7268      1.00000
    240      -1.6353      1.00000
    241      -1.6028      1.00000
    242      -1.5953      1.00000
    243      -1.5835      1.00000
    244      -1.5663      1.00000
    245      -1.5595      1.00000
    246      -1.5355      1.00000
    247      -1.4741      1.00000
    248      -1.3993      1.00000
    249      -1.3567      1.00000
    250      -1.3480      1.00000
    251      -1.3417      1.00000
    252      -1.3326      1.00000
    253      -1.2849      1.00000
    254      -1.2717      1.00000
    255      -1.2390      1.00000
    256      -1.2249      1.00000
    257      -1.1967      1.00000
    258      -1.1576      1.00000
    259      -1.1486      1.00000
    260      -1.1477      1.00000
    261      -1.1171      1.00000
    262      -1.0927      1.00000
    263      -1.0829      1.00000
    264      -1.0098      1.00000
    265      -0.3209      0.00000
    266      -0.2420      0.00000
    267      -0.1359      0.00000
    268      -0.1150      0.00000
    269      -0.0892      0.00000
    270      -0.0620      0.00000
    271       0.2742      0.00000
    272       0.2804      0.00000
    273       0.2875      0.00000
    274       0.3270      0.00000
    275       0.3276      0.00000
    276       0.3527      0.00000
    277       0.3973      0.00000
    278       0.4337      0.00000
    279       0.4587      0.00000
    280       0.4707      0.00000
    281       0.4806      0.00000
    282       0.5027      0.00000
    283       0.5700      0.00000
    284       0.6877      0.00000
    285       0.6879      0.00000
    286       0.6946      0.00000
    287       0.7988      0.00000
    288       0.8008      0.00000
    289       2.1609      0.00000
    290       2.1648      0.00000
    291       2.1868      0.00000
    292       2.2371      0.00000
    293       2.2797      0.00000
    294       2.2855      0.00000
    295       2.7547      0.00000
    296       2.7691      0.00000
    297       2.8104      0.00000
    298       2.9221      0.00000
    299       2.9426      0.00000
    300       2.9681      0.00000
    301       2.9769      0.00000
    302       3.0967      0.00000
    303       3.1715      0.00000
    304       3.1745      0.00000
    305       3.1861      0.00000
    306       3.1973      0.00000
    307       3.2078      0.00000
    308       3.2409      0.00000
    309       3.4970      0.00000
    310       3.5130      0.00000
    311       3.6420      0.00000
    312       3.6476      0.00000
    313       3.6547      0.00000
    314       3.6557      0.00000
    315       3.6795      0.00000
    316       3.8117      0.00000
    317       4.0443      0.00000
    318       4.0726      0.00000
    319       4.1258      0.00000
    320       4.2680      0.00000
    321       4.2725      0.00000
    322       4.4059      0.00000
    323       4.6170      0.00000
    324       4.6249      0.00000
    325       4.6617      0.00000
    326       4.6781      0.00000
    327       4.7539      0.00000
    328       4.7847      0.00000
    329       4.7905      0.00000
    330       4.9336      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
 13.677  16.418  -0.000   0.003   0.005  -0.001   0.010   0.016
 16.418  19.711  -0.000   0.004   0.006  -0.001   0.012   0.019
 -0.000  -0.000  -7.064  -0.016   0.020  -9.737  -0.025   0.031
  0.003   0.004  -0.016  -7.025  -0.005  -0.025  -9.676  -0.008
  0.005   0.006   0.020  -0.005  -7.044   0.031  -0.008  -9.706
 -0.001  -0.001  -9.737  -0.025   0.031 -12.761  -0.039   0.047
  0.010   0.012  -0.025  -9.676  -0.008  -0.039 -12.668  -0.013
  0.016   0.019   0.031  -0.008  -9.706   0.047  -0.013 -12.714
 pseudopotential strength for first ion, spin component:           2
 13.678  16.421  -0.000   0.003   0.005  -0.001   0.010   0.016
 16.421  19.714  -0.000   0.004   0.006  -0.001   0.012   0.019
 -0.000  -0.000  -7.065  -0.017   0.021  -9.739  -0.028   0.032
  0.003   0.004  -0.017  -7.023  -0.007  -0.028  -9.673  -0.012
  0.005   0.006   0.021  -0.007  -7.049   0.032  -0.012  -9.713
 -0.001  -0.001  -9.739  -0.028   0.032 -12.764  -0.043   0.049
  0.010   0.012  -0.028  -9.673  -0.012  -0.043 -12.663  -0.019
  0.016   0.019   0.032  -0.012  -9.713   0.049  -0.019 -12.725
 total augmentation occupancy for first ion, spin component:           1
  7.233  -3.493   0.125  -0.693  -1.195  -0.089   0.226   0.450
 -3.493   1.967  -0.130   0.582   1.019   0.081  -0.152  -0.325
  0.125  -0.130   2.670   0.270  -0.186  -0.620  -0.121   0.129
 -0.693   0.582   0.270   2.281   0.210  -0.121  -0.375  -0.069
 -1.195   1.019  -0.186   0.210   2.564   0.129  -0.069  -0.528
 -0.089   0.081  -0.620  -0.121   0.129   0.164   0.037  -0.049
  0.226  -0.152  -0.121  -0.375  -0.069   0.037   0.078   0.019
  0.450  -0.325   0.129  -0.069  -0.528  -0.049   0.019   0.132
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.003   0.006   0.003  -0.002  -0.000  -0.001  -0.002
  0.003  -0.007  -0.008  -0.004  -0.001  -0.000   0.001   0.003
  0.006  -0.008  -0.001  -0.004   0.000  -0.000  -0.000   0.001
  0.003  -0.004  -0.004   0.004  -0.006  -0.000   0.001  -0.000
 -0.002  -0.001   0.000  -0.006  -0.009   0.001  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.001  -0.000   0.000   0.000
 -0.001   0.001  -0.000   0.001  -0.000   0.000  -0.000   0.000
 -0.002   0.003   0.001  -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        1.240   2.626   0.000   3.866
  2        1.240   2.626   0.000   3.866
  3        1.240   2.626   0.000   3.866
  4        1.240   2.626   0.000   3.866
  5        1.240   2.626   0.000   3.866
  6        1.240   2.626   0.000   3.866
  7        1.240   2.626   0.000   3.866
  8        1.240   2.626   0.000   3.865
  9        1.240   2.626   0.000   3.866
 10        1.240   2.626   0.000   3.866
 11        1.240   2.626   0.000   3.866
 12        1.240   2.626   0.000   3.866
 13        1.260   2.578   0.000   3.838
 14        1.260   2.578   0.000   3.837
 15        1.260   2.578   0.000   3.838
 16        1.260   2.578   0.000   3.837
 17        1.260   2.578   0.000   3.837
 18        1.260   2.578   0.000   3.837
 19        1.240   2.626   0.000   3.866
 20        1.240   2.626   0.000   3.866
 21        1.240   2.626   0.000   3.866
 22        1.240   2.626   0.000   3.865
 23        1.240   2.626   0.000   3.866
 24        1.240   2.626   0.000   3.866
 25        1.240   2.626   0.000   3.866
 26        1.240   2.626   0.000   3.865
 27        1.240   2.626   0.000   3.866
 28        1.240   2.626   0.000   3.866
 29        1.240   2.626   0.000   3.866
 30        1.240   2.626   0.000   3.866
 31        1.260   2.578   0.000   3.837
 32        1.260   2.577   0.000   3.837
 33        1.260   2.578   0.000   3.837
 34        1.260   2.577   0.000   3.837
 35        1.260   2.578   0.000   3.838
 36        1.260   2.577   0.000   3.837
 37        0.865   1.782   0.000   2.646
 38        0.865   1.782   0.000   2.646
 39        0.865   1.782   0.000   2.646
 40        0.865   1.782   0.000   2.646
 41        0.865   1.782   0.000   2.647
 42        0.865   1.782   0.000   2.646
 43        0.865   1.782   0.000   2.646
 44        0.865   1.782   0.000   2.646
 45        0.865   1.782   0.000   2.646
 46        0.865   1.782   0.000   2.646
 47        0.865   1.782   0.000   2.646
 48        0.865   1.781   0.000   2.646
 49        0.861   1.790   0.000   2.651
 50        0.861   1.790   0.000   2.651
 51        0.861   1.790   0.000   2.651
 52        0.861   1.790   0.000   2.651
 53        0.861   1.790   0.000   2.651
 54        0.861   1.790   0.000   2.651
 55        0.865   1.782   0.000   2.646
 56        0.865   1.781   0.000   2.646
 57        0.865   1.782   0.000   2.646
 58        0.864   1.781   0.000   2.646
 59        0.865   1.782   0.000   2.646
 60        0.865   1.782   0.000   2.646
 61        0.864   1.781   0.000   2.646
 62        0.865   1.782   0.000   2.647
 63        0.865   1.782   0.000   2.647
 64        0.864   1.781   0.000   2.646
 65        0.865   1.782   0.000   2.647
 66        0.865   1.782   0.000   2.646
 67        0.861   1.790   0.000   2.651
 68        0.861   1.790   0.000   2.651
 69        0.861   1.790   0.000   2.651
 70        0.861   1.790   0.000   2.651
 71        0.861   1.790   0.000   2.651
 72        0.861   1.790   0.000   2.651
 73        0.387   0.545   7.340   8.272
 74        0.387   0.544   7.340   8.271
 75        0.387   0.544   7.340   8.271
 76        0.387   0.545   7.340   8.272
 77        0.387   0.544   7.340   8.272
 78        0.387   0.543   7.340   8.270
 79        0.387   0.544   7.340   8.271
 80        0.386   0.543   7.339   8.268
 81        0.387   0.544   7.340   8.271
 82        0.387   0.544   7.340   8.270
 83        0.387   0.544   7.340   8.272
 84        0.387   0.544   7.340   8.270
 85        1.600   3.509   0.000   5.110
 86        1.600   3.509   0.000   5.109
 87        1.600   3.509   0.000   5.109
 88        1.600   3.509   0.000   5.109
 89        1.600   3.509   0.000   5.109
 90        1.600   3.509   0.000   5.109
 91        1.600   3.509   0.000   5.109
 92        1.600   3.509   0.000   5.109
 93        1.600   3.509   0.000   5.109
 94        1.600   3.509   0.000   5.109
 95        1.600   3.509   0.000   5.109
 96        1.600   3.509   0.000   5.109
 97        0.635   0.049   0.000   0.684
 98        0.635   0.049   0.000   0.684
 99        0.635   0.049   0.000   0.684
100        0.635   0.049   0.000   0.684
101        0.635   0.049   0.000   0.684
102        0.635   0.049   0.000   0.684
103        0.635   0.049   0.000   0.684
104        0.635   0.049   0.000   0.684
105        0.635   0.049   0.000   0.684
106        0.635   0.049   0.000   0.684
107        0.635   0.049   0.000   0.684
108        0.635   0.049   0.000   0.684
------------------------------------------------
tot      107.417 207.418  88.080 402.915
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.002  -0.003   0.000  -0.005
  2       -0.002  -0.003   0.000  -0.005
  3        0.002   0.003   0.000   0.005
  4        0.002   0.003   0.000   0.005
  5        0.002   0.003   0.000   0.005
  6        0.002   0.003   0.000   0.005
  7       -0.002  -0.003   0.000  -0.005
  8       -0.002  -0.003   0.000  -0.005
  9        0.002   0.003   0.000   0.005
 10        0.002   0.003   0.000   0.005
 11        0.002   0.003   0.000   0.005
 12        0.002   0.003   0.000   0.005
 13       -0.022  -0.058   0.000  -0.080
 14       -0.022  -0.058   0.000  -0.080
 15        0.022   0.054   0.000   0.076
 16        0.022   0.054   0.000   0.076
 17       -0.022  -0.058   0.000  -0.080
 18       -0.022  -0.058   0.000  -0.080
 19        0.002   0.003   0.000   0.005
 20        0.002   0.003   0.000   0.005
 21       -0.002  -0.003   0.000  -0.005
 22       -0.002  -0.003   0.000  -0.005
 23       -0.002  -0.003   0.000  -0.005
 24       -0.002  -0.003   0.000  -0.005
 25        0.002   0.003   0.000   0.005
 26        0.002   0.003   0.000   0.005
 27       -0.002  -0.003   0.000  -0.005
 28       -0.002  -0.003   0.000  -0.005
 29       -0.002  -0.003   0.000  -0.005
 30       -0.002  -0.003   0.000  -0.005
 31        0.022   0.058   0.000   0.080
 32        0.022   0.058   0.000   0.080
 33       -0.022  -0.054   0.000  -0.076
 34       -0.022  -0.054   0.000  -0.075
 35        0.022   0.058   0.000   0.080
 36        0.022   0.058   0.000   0.080
 37       -0.001  -0.002   0.000  -0.002
 38       -0.001  -0.002   0.000  -0.002
 39        0.001   0.001   0.000   0.002
 40        0.001   0.001   0.000   0.002
 41        0.001   0.002   0.000   0.002
 42        0.001   0.002   0.000   0.002
 43       -0.001  -0.002   0.000  -0.002
 44       -0.001  -0.002   0.000  -0.002
 45        0.001   0.001   0.000   0.002
 46        0.001   0.001   0.000   0.002
 47        0.001   0.002   0.000   0.002
 48        0.001   0.002   0.000   0.002
 49       -0.000  -0.000   0.000  -0.000
 50       -0.000  -0.000   0.000  -0.000
 51        0.000  -0.002   0.000  -0.002
 52        0.000  -0.002   0.000  -0.002
 53       -0.000  -0.000   0.000  -0.000
 54       -0.000   0.000   0.000   0.000
 55        0.001   0.002   0.000   0.002
 56        0.001   0.002   0.000   0.002
 57       -0.001  -0.001   0.000  -0.002
 58       -0.001  -0.001   0.000  -0.002
 59       -0.001  -0.002   0.000  -0.002
 60       -0.001  -0.002   0.000  -0.002
 61        0.001   0.002   0.000   0.002
 62        0.001   0.002   0.000   0.002
 63       -0.001  -0.001   0.000  -0.002
 64       -0.001  -0.001   0.000  -0.002
 65       -0.001  -0.002   0.000  -0.002
 66       -0.001  -0.002   0.000  -0.002
 67        0.000   0.000   0.000   0.000
 68        0.000   0.000   0.000   0.000
 69       -0.000   0.002   0.000   0.002
 70       -0.000   0.002   0.000   0.002
 71        0.000  -0.000   0.000  -0.000
 72        0.000   0.000   0.000   0.000
 73        0.011   0.027   0.916   0.954
 74        0.010   0.027   0.917   0.955
 75       -0.010  -0.027  -0.918  -0.955
 76       -0.010  -0.027  -0.918  -0.955
 77       -0.010  -0.027  -0.918  -0.956
 78       -0.010  -0.027  -0.919  -0.956
 79       -0.011  -0.027  -0.917  -0.955
 80       -0.010  -0.027  -0.918  -0.955
 81        0.010   0.027   0.918   0.956
 82        0.010   0.027   0.918   0.956
 83        0.010   0.027   0.918   0.956
 84        0.010   0.027   0.919   0.956
 85       -0.000   0.000   0.000   0.000
 86       -0.000   0.000   0.000   0.000
 87        0.000   0.000   0.000   0.000
 88        0.000  -0.000   0.000  -0.000
 89       -0.000   0.000   0.000   0.000
 90        0.000  -0.000   0.000  -0.000
 91        0.000  -0.000   0.000  -0.000
 92       -0.000  -0.000   0.000  -0.000
 93        0.000  -0.000   0.000  -0.000
 94       -0.000   0.000   0.000   0.000
 95        0.000  -0.000   0.000  -0.000
 96       -0.000   0.000   0.000   0.000
 97        0.000   0.000   0.000   0.000
 98        0.000   0.000   0.000   0.000
 99        0.000  -0.000   0.000   0.000
100        0.000  -0.000   0.000   0.000
101        0.000  -0.000   0.000   0.000
102        0.000  -0.000   0.000  -0.000
103       -0.000   0.000   0.000  -0.000
104       -0.000   0.000   0.000   0.000
105       -0.000   0.000   0.000  -0.000
106       -0.000   0.000   0.000  -0.000
107       -0.000   0.000   0.000  -0.000
108       -0.000   0.000   0.000  -0.000
------------------------------------------------
tot       -0.000   0.000  -0.000  -0.000
 
    FORLOC:  cpu time    0.0587: real time    0.0588
    FORNL :  cpu time   16.1201: real time   16.1487
    STRESS:  cpu time   18.7220: real time   18.7547
    FORCOR:  cpu time    0.4079: real time    0.4081
    OFIELD:  cpu time    0.0012: real time    0.0012

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

         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)  -10.47952

 E6    (eV) :    -7.0258
 E8    (eV) :    -3.4537
 % E8        : 32.96
    FORVDW:  cpu time    0.6645: real time    0.6670

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   494.25779   494.25779   494.25779
  Ewald   38956.46049 -7841.62134 -7825.48300    -4.24362    51.23952    -7.14172
  Hartree 44764.04067  2921.01188  2934.19629    -3.95085    43.38622    -4.50583
  E(xc)   -2211.13729 -2221.76666 -2221.75355    -0.00084     0.02207    -0.01230
  Local  -92044.11388 -3612.09735 -3641.07086     8.24460   -94.17975    11.35150
  n-local   302.54108   294.42772   294.39449     0.03399     0.03408     0.00209
  augment  1634.36412  1677.03923  1677.04318    -0.04458     0.00148     0.02298
  Kinetic  8112.52164  8293.72679  8293.35520    -0.05196    -0.50424     0.30746
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.67704    -4.66611    -4.66441     0.00016    -0.00207    -0.00106
  -------------------------------------------------------------------------------------
  Total       0.25759     0.31196     0.27512    -0.01311    -0.00268     0.02311
  in kB       0.15634     0.18934     0.16698    -0.00796    -0.00163     0.01402
  external pressure =        0.17 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     2639.85
      direct lattice vectors                 reciprocal lattice vectors
    15.496660355 -0.001189580 -0.000988217     0.064532257  0.011876196  0.020581939
    -2.583760058 14.025276671  0.008207979     0.000008094  0.071277265  0.041124815
    -2.583407792 -7.005406413 12.142233865     0.000005247 -0.000047216  0.082331044

  length of vectors
    15.496660432 14.261285675 14.254247019     0.068768251  0.082290333  0.082331057


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.934E+02 0.253E+03 -.612E+02   0.114E+03 -.255E+03 0.741E+02   -.210E+02 0.199E+01 -.130E+02
   0.932E+02 -.252E+03 0.613E+02   -.114E+03 0.255E+03 -.743E+02   0.210E+02 -.200E+01 0.130E+02
   -.933E+02 -.731E+02 0.249E+03   0.114E+03 0.628E+02 -.258E+03   -.210E+02 0.102E+02 0.825E+01
   0.934E+02 0.734E+02 -.249E+03   -.114E+03 -.632E+02 0.257E+03   0.210E+02 -.102E+02 -.821E+01
   -.931E+02 -.179E+03 -.188E+03   0.114E+03 0.191E+03 0.183E+03   -.210E+02 -.122E+02 0.476E+01
   0.932E+02 0.180E+03 0.187E+03   -.114E+03 -.192E+03 -.183E+03   0.210E+02 0.123E+02 -.478E+01
   0.931E+02 0.180E+03 -.188E+03   -.114E+03 -.192E+03 0.183E+03   0.210E+02 0.123E+02 0.473E+01
   -.931E+02 -.181E+03 0.188E+03   0.114E+03 0.193E+03 -.183E+03   -.210E+02 -.123E+02 -.476E+01
   0.933E+02 -.253E+03 -.623E+02   -.114E+03 0.255E+03 0.753E+02   0.210E+02 -.202E+01 -.130E+02
   -.935E+02 0.252E+03 0.617E+02   0.114E+03 -.254E+03 -.746E+02   -.210E+02 0.198E+01 0.130E+02
   0.934E+02 0.734E+02 0.249E+03   -.114E+03 -.632E+02 -.257E+03   0.210E+02 -.102E+02 0.822E+01
   -.932E+02 -.733E+02 -.249E+03   0.114E+03 0.631E+02 0.257E+03   -.210E+02 0.102E+02 -.822E+01
   -.124E+00 0.248E+02 0.149E+02   0.148E+00 0.364E+00 -.351E+00   -.197E-01 -.253E+02 -.146E+02
   -.344E+00 -.255E+02 -.136E+02   0.364E+00 0.352E+00 -.102E+01   -.200E-01 0.252E+02 0.146E+02
   0.584E-02 -.250E+02 0.140E+02   -.266E-02 -.213E+00 0.542E+00   -.812E-02 0.253E+02 -.146E+02
   0.117E-01 0.249E+02 -.139E+02   -.161E-01 0.262E+00 -.579E+00   0.431E-02 -.253E+02 0.146E+02
   -.356E+00 0.863E+00 -.287E+02   0.384E+00 -.935E+00 -.393E+00   -.267E-01 0.746E-01 0.292E+02
   0.296E+00 -.200E+01 0.288E+02   -.326E+00 0.211E+01 0.307E+00   0.381E-01 -.105E+00 -.292E+02
   -.934E+02 0.253E+03 -.617E+02   0.114E+03 -.255E+03 0.746E+02   -.210E+02 0.202E+01 -.130E+02
   0.935E+02 -.253E+03 0.620E+02   -.114E+03 0.255E+03 -.750E+02   0.210E+02 -.203E+01 0.130E+02
   -.934E+02 -.725E+02 0.250E+03   0.114E+03 0.622E+02 -.258E+03   -.210E+02 0.103E+02 0.826E+01
   0.935E+02 0.730E+02 -.249E+03   -.114E+03 -.628E+02 0.257E+03   0.210E+02 -.102E+02 -.821E+01
   -.936E+02 -.179E+03 -.188E+03   0.115E+03 0.192E+03 0.183E+03   -.210E+02 -.122E+02 0.476E+01
   0.935E+02 0.179E+03 0.188E+03   -.114E+03 -.191E+03 -.183E+03   0.210E+02 0.122E+02 -.475E+01
   0.938E+02 0.179E+03 -.188E+03   -.115E+03 -.191E+03 0.183E+03   0.210E+02 0.122E+02 0.474E+01
   -.933E+02 -.180E+03 0.188E+03   0.114E+03 0.192E+03 -.183E+03   -.210E+02 -.123E+02 -.475E+01
   0.930E+02 -.252E+03 -.613E+02   -.114E+03 0.254E+03 0.742E+02   0.210E+02 -.200E+01 -.130E+02
   -.933E+02 0.252E+03 0.613E+02   0.114E+03 -.254E+03 -.743E+02   -.210E+02 0.200E+01 0.130E+02
   0.935E+02 0.733E+02 0.249E+03   -.114E+03 -.631E+02 -.257E+03   0.210E+02 -.102E+02 0.822E+01
   -.937E+02 -.734E+02 -.249E+03   0.115E+03 0.632E+02 0.257E+03   -.210E+02 0.102E+02 -.819E+01
   0.362E-01 0.254E+02 0.139E+02   -.341E-01 -.259E+00 0.665E+00   -.816E-03 -.253E+02 -.146E+02
   -.112E-01 -.255E+02 -.136E+02   0.406E-01 0.346E+00 -.979E+00   -.266E-01 0.252E+02 0.146E+02
   -.319E-01 -.241E+02 0.153E+02   0.241E-01 -.114E+01 -.825E+00   0.123E-01 0.253E+02 -.145E+02
   0.119E+00 0.245E+02 -.143E+02   -.129E+00 0.706E+00 -.194E+00   0.800E-02 -.253E+02 0.146E+02
   0.407E+00 -.302E+00 -.287E+02   -.437E+00 0.315E+00 -.395E+00   0.289E-01 -.165E-01 0.292E+02
   0.187E-01 -.249E+00 0.286E+02   -.246E-01 0.275E+00 0.428E+00   0.223E-02 -.303E-01 -.292E+02
   -.463E+02 0.157E+03 0.414E+01   0.459E+02 -.160E+03 -.665E+01   0.375E+00 0.361E+01 0.250E+01
   0.465E+02 -.156E+03 -.491E+01   -.461E+02 0.160E+03 0.742E+01   -.362E+00 -.360E+01 -.251E+01
   -.465E+02 -.822E+02 0.133E+03   0.461E+02 0.862E+02 -.135E+03   0.376E+00 -.397E+01 0.187E+01
   0.465E+02 0.824E+02 -.133E+03   -.461E+02 -.864E+02 0.135E+03   -.374E+00 0.397E+01 -.187E+01
   -.464E+02 -.737E+02 -.138E+03   0.460E+02 0.733E+02 0.142E+03   0.371E+00 0.363E+00 -.437E+01
   0.463E+02 0.742E+02 0.137E+03   -.459E+02 -.739E+02 -.142E+03   -.364E+00 -.353E+00 0.438E+01
   -.465E+02 -.743E+02 0.138E+03   0.461E+02 0.739E+02 -.142E+03   0.355E+00 0.368E+00 0.437E+01
   0.466E+02 0.737E+02 -.138E+03   -.462E+02 -.733E+02 0.142E+03   -.366E+00 -.378E+00 -.437E+01
   0.464E+02 -.157E+03 0.419E+01   -.460E+02 0.160E+03 -.669E+01   -.373E+00 -.361E+01 0.250E+01
   -.463E+02 0.157E+03 -.427E+01   0.459E+02 -.160E+03 0.678E+01   0.373E+00 0.361E+01 -.250E+01
   0.464E+02 0.822E+02 0.133E+03   -.460E+02 -.862E+02 -.135E+03   -.373E+00 0.397E+01 0.187E+01
   -.465E+02 -.820E+02 -.133E+03   0.460E+02 0.860E+02 0.135E+03   0.365E+00 -.397E+01 -.188E+01
   -.110E+03 0.795E+02 -.137E+03   0.113E+03 -.804E+02 0.139E+03   -.300E+01 0.861E+00 -.149E+01
   0.110E+03 -.790E+02 0.137E+03   -.113E+03 0.799E+02 -.138E+03   0.300E+01 -.861E+00 0.148E+01
   0.110E+03 -.790E+02 -.137E+03   -.113E+03 0.798E+02 0.138E+03   0.300E+01 -.857E+00 -.149E+01
   -.110E+03 0.791E+02 0.137E+03   0.113E+03 -.800E+02 -.139E+03   -.300E+01 0.861E+00 0.148E+01
   -.110E+03 -.158E+03 0.207E-01   0.113E+03 0.159E+03 -.236E-01   -.301E+01 -.171E+01 0.992E-02
   0.110E+03 0.158E+03 -.176E+00   -.113E+03 -.159E+03 0.175E+00   0.300E+01 0.171E+01 0.605E-02
   -.466E+02 0.156E+03 0.463E+01   0.462E+02 -.160E+03 -.713E+01   0.366E+00 0.360E+01 0.251E+01
   0.465E+02 -.156E+03 -.464E+01   -.461E+02 0.160E+03 0.715E+01   -.366E+00 -.359E+01 -.251E+01
   -.466E+02 -.822E+02 0.133E+03   0.462E+02 0.861E+02 -.135E+03   0.370E+00 -.397E+01 0.187E+01
   0.465E+02 0.820E+02 -.133E+03   -.461E+02 -.860E+02 0.135E+03   -.364E+00 0.397E+01 -.187E+01
   -.464E+02 -.747E+02 -.138E+03   0.460E+02 0.743E+02 0.142E+03   0.377E+00 0.355E+00 -.438E+01
   0.462E+02 0.745E+02 0.138E+03   -.458E+02 -.742E+02 -.142E+03   -.391E+00 -.349E+00 0.437E+01
   -.464E+02 -.743E+02 0.138E+03   0.460E+02 0.739E+02 -.142E+03   0.378E+00 0.368E+00 0.436E+01
   0.465E+02 0.746E+02 -.138E+03   -.461E+02 -.742E+02 0.142E+03   -.375E+00 -.361E+00 -.437E+01
   0.462E+02 -.157E+03 0.452E+01   -.458E+02 0.160E+03 -.703E+01   -.383E+00 -.360E+01 0.249E+01
   -.465E+02 0.156E+03 -.478E+01   0.460E+02 -.160E+03 0.728E+01   0.375E+00 0.360E+01 -.251E+01
   0.466E+02 0.827E+02 0.133E+03   -.462E+02 -.867E+02 -.135E+03   -.369E+00 0.397E+01 0.186E+01
   -.464E+02 -.821E+02 -.133E+03   0.460E+02 0.861E+02 0.135E+03   0.378E+00 -.397E+01 -.188E+01
   -.110E+03 0.791E+02 -.137E+03   0.113E+03 -.800E+02 0.139E+03   -.300E+01 0.856E+00 -.149E+01
   0.110E+03 -.789E+02 0.137E+03   -.113E+03 0.797E+02 -.138E+03   0.300E+01 -.857E+00 0.149E+01
   0.110E+03 -.792E+02 -.137E+03   -.113E+03 0.801E+02 0.138E+03   0.300E+01 -.851E+00 -.149E+01
   -.110E+03 0.788E+02 0.137E+03   0.113E+03 -.796E+02 -.138E+03   -.301E+01 0.850E+00 0.149E+01
   -.110E+03 -.158E+03 0.276E-01   0.113E+03 0.160E+03 -.259E-01   -.301E+01 -.171E+01 -.570E-03
   0.110E+03 0.159E+03 -.115E+00   -.113E+03 -.160E+03 0.120E+00   0.300E+01 0.171E+01 -.658E-02
   -.819E+00 0.454E+03 -.261E+03   0.827E+00 -.452E+03 0.260E+03   -.812E-03 -.252E+01 0.145E+01
   0.392E+00 -.454E+03 0.262E+03   -.396E+00 0.452E+03 -.260E+03   -.274E-02 0.253E+01 -.145E+01
   0.137E+00 0.641E+00 0.524E+03   -.138E+00 -.645E+00 -.521E+03   -.254E-02 0.419E-02 -.291E+01
   0.189E+00 -.886E-01 -.523E+03   -.186E+00 0.105E+00 0.521E+03   0.451E-02 -.117E-01 0.291E+01
   -.275E+00 -.453E+03 -.261E+03   0.273E+00 0.451E+03 0.260E+03   0.432E-02 0.252E+01 0.145E+01
   -.793E+00 0.453E+03 0.261E+03   0.798E+00 -.450E+03 -.260E+03   0.659E-03 -.253E+01 -.145E+01
   0.238E+00 0.454E+03 -.262E+03   -.236E+00 -.452E+03 0.261E+03   0.302E-02 -.252E+01 0.146E+01
   0.173E+00 -.454E+03 0.262E+03   -.180E+00 0.452E+03 -.260E+03   -.174E-02 0.253E+01 -.146E+01
   0.661E+00 0.260E+00 0.524E+03   -.665E+00 -.254E+00 -.521E+03   -.190E-02 -.897E-02 -.291E+01
   -.802E+00 -.578E+00 -.523E+03   0.807E+00 0.571E+00 0.520E+03   -.326E-02 -.562E-03 0.292E+01
   0.193E+00 -.453E+03 -.262E+03   -.196E+00 0.450E+03 0.260E+03   -.860E-03 0.252E+01 0.145E+01
   0.718E+00 0.452E+03 0.261E+03   -.718E+00 -.450E+03 -.260E+03   0.324E-02 -.253E+01 -.145E+01
   0.172E+00 0.266E+01 -.428E+03   -.184E+00 -.267E+01 0.432E+03   0.158E-01 0.205E-01 -.431E+01
   -.513E+00 -.143E+01 0.428E+03   0.514E+00 0.143E+01 -.432E+03   0.312E-02 -.281E-02 0.431E+01
   0.157E+00 0.370E+03 0.215E+03   -.167E+00 -.374E+03 -.217E+03   0.131E-01 0.373E+01 0.217E+01
   -.246E+00 -.370E+03 -.215E+03   0.262E+00 0.373E+03 0.218E+03   -.190E-01 -.372E+01 -.218E+01
   0.386E-01 -.370E+03 0.215E+03   -.335E-01 0.374E+03 -.217E+03   -.734E-02 -.373E+01 0.216E+01
   0.452E+00 0.370E+03 -.214E+03   -.454E+00 -.374E+03 0.216E+03   -.417E-02 0.373E+01 -.215E+01
   0.249E+00 0.392E+00 -.428E+03   -.251E+00 -.388E+00 0.432E+03   -.245E-02 -.301E-02 -.431E+01
   0.217E+00 -.118E+01 0.427E+03   -.217E+00 0.118E+01 -.432E+03   -.588E-02 -.170E-02 0.432E+01
   -.199E+00 0.372E+03 0.212E+03   0.210E+00 -.375E+03 -.214E+03   -.132E-01 0.374E+01 0.214E+01
   -.227E+00 -.370E+03 -.213E+03   0.233E+00 0.374E+03 0.215E+03   0.261E-02 -.374E+01 -.216E+01
   -.380E+00 -.370E+03 0.216E+03   0.389E+00 0.373E+03 -.218E+03   -.120E-01 -.372E+01 0.217E+01
   0.253E+00 0.369E+03 -.216E+03   -.271E+00 -.372E+03 0.218E+03   0.230E-01 0.372E+01 -.218E+01
   -.515E+02 0.359E+02 -.622E+02   0.568E+02 -.373E+02 0.645E+02   -.528E+01 0.135E+01 -.234E+01
   0.516E+02 -.358E+02 0.619E+02   -.569E+02 0.371E+02 -.643E+02   0.528E+01 -.135E+01 0.233E+01
   0.516E+02 -.358E+02 -.620E+02   -.569E+02 0.371E+02 0.643E+02   0.529E+01 -.134E+01 -.234E+01
   -.515E+02 0.358E+02 0.621E+02   0.568E+02 -.372E+02 -.645E+02   -.528E+01 0.134E+01 0.234E+01
   -.516E+02 -.715E+02 0.400E-01   0.568E+02 0.742E+02 -.434E-01   -.529E+01 -.269E+01 -.195E-03
   0.515E+02 0.715E+02 -.109E+00   -.568E+02 -.742E+02 0.116E+00   0.529E+01 0.269E+01 -.136E-01
   -.515E+02 0.359E+02 -.621E+02   0.568E+02 -.373E+02 0.645E+02   -.528E+01 0.136E+01 -.234E+01
   0.516E+02 -.358E+02 0.619E+02   -.568E+02 0.371E+02 -.642E+02   0.528E+01 -.135E+01 0.233E+01
   0.515E+02 -.358E+02 -.620E+02   -.568E+02 0.372E+02 0.644E+02   0.528E+01 -.135E+01 -.234E+01
   -.516E+02 0.357E+02 0.618E+02   0.569E+02 -.370E+02 -.642E+02   -.529E+01 0.134E+01 0.233E+01
   -.516E+02 -.715E+02 0.498E-01   0.569E+02 0.742E+02 -.564E-01   -.529E+01 -.269E+01 0.811E-02
   0.516E+02 0.717E+02 -.475E-01   -.568E+02 -.745E+02 0.507E-01   0.528E+01 0.270E+01 -.172E-02
 -----------------------------------------------------------------------------------------------
   0.142E-01 0.992E-01 -.107E+00   -.391E-12 -.284E-13 0.214E-12   -.142E-01 -.992E-01 0.107E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.98559      1.90720      1.68699        -0.007596     -0.010959     -0.004604
      1.59458      5.11225     10.46412         0.008652     -0.001689     -0.002829
      3.56897      4.59982      0.81296         0.002016     -0.002594     -0.004341
     -0.98889      2.41940     11.33526         0.015353     -0.003972      0.000479
     -1.59603      4.01070      3.57960        -0.005943      0.003656      0.011391
      4.17919      3.00706      8.56922         0.005605      0.005253      0.007714
      4.17814      3.00256      3.57939         0.001492     -0.006784      0.013262
     -1.59813      4.02061      8.56927        -0.004821     -0.003208     -0.001265
      1.59820      5.10517      1.68980        -0.003914      0.003433     -0.003890
      0.98408      1.91556     10.46132        -0.011654      0.000122     -0.000934
      6.76174      2.41150      0.81137        -0.005224     -0.001975     -0.006977
     -4.18011      4.60812     11.33829        -0.010374      0.001808      0.004216
     -0.00027      2.79473      1.61593         0.004805      0.001060      0.004629
      2.58161      4.22568     10.53316        -0.000381     -0.005237     -0.000602
      2.58377      4.21754      1.61775        -0.004932      0.002046     -0.002097
     -0.00247      2.80237     10.53206        -0.000073      0.006282     -0.000839
      5.16457      3.50602      2.84590         0.001016      0.002070      0.005620
     -2.58507      3.51684      9.30236         0.007364      0.002029      0.006438
      8.73336      1.90613      1.68608         0.004799     -0.005767      0.004541
      9.34487      5.11287     10.46196         0.001325      0.000989      0.004550
     11.31603      4.59685      0.81013         0.002119      0.001009      0.001407
      6.76075      2.41974     11.33628         0.006236      0.002765      0.005417
      6.14986      4.01253      3.57875         0.008957      0.005056     -0.000415
     11.92680      3.00817      8.56849         0.013809      0.000538     -0.003329
     11.92807      3.00107      3.57991        -0.006003     -0.008392      0.000205
      6.15150      4.01800      8.56839        -0.020718     -0.006134     -0.009389
      9.34470      5.10194      1.68613         0.002774      0.005690     -0.002679
      8.73331      1.91547     10.46183        -0.007868     -0.003826      0.005510
     14.50991      2.41059      0.81203         0.002080      0.006126     -0.001352
      3.56756      4.60765     11.33732        -0.010297      0.006877      0.003640
      7.74748      2.79371      1.61554         0.001250     -0.008007     -0.002524
     10.33109      4.22569     10.53197         0.002906     -0.001975      0.002627
     10.32994      4.21398      1.61380         0.004497      0.002362     -0.000474
      7.74704      2.80249     10.53270        -0.001798      0.002657      0.000060
     12.91374      3.50554      2.84607        -0.000836     -0.003056      0.004950
      5.16530      3.51324      9.30175        -0.003692     -0.004323      0.010979
      0.63766      0.84872      0.87477        -0.004212      0.003588      0.000266
      1.94105      6.16912     11.27863         0.014346      0.006314      0.000675
      3.22155      5.83309      0.30397        -0.004079      0.000465     -0.006354
     -0.64115      1.18629     11.84457         0.011422      0.001630      0.001448
     -1.94261      3.83584      4.90262        -0.004749      0.005113     -0.008554
      4.52591      3.18179      7.24634         0.021098      0.010708      0.005834
     -1.94329      3.84109      7.24636        -0.017673     -0.007022      0.011842
      4.52460      3.18076      4.90232         0.003806     -0.009295     -0.010112
      1.94467      6.16297      0.87594         0.002430     -0.008578      0.005918
      0.63663      0.85718     11.27345        -0.009547     -0.005706      0.007704
      7.10889      1.17854      0.30126         0.005252      0.005809     -0.000930
     -4.52789      5.84051     11.85000        -0.019121     -0.016096     -0.005799
      1.30353     -0.34471      0.59749         0.001185      0.000371      0.004122
      3.85914     -6.66270     11.54809        -0.002047      0.000658     -0.007579
      1.27763      7.35560      0.59867         0.001086      0.003107      0.005370
      1.30292     -0.33618     11.54988         0.000657      0.000395     -0.007389
     -1.27663      4.19463      6.07387         0.000391      0.012069      0.006988
      3.85947      2.82452      6.07492        -0.003395     -0.010129      0.004326
      8.38644      0.84873      0.87199        -0.006169     -0.001953      0.010386
      9.69113      6.16916     11.27785         0.008049      0.005477     -0.001981
     10.96945      5.83123      0.30276        -0.004769      0.001176     -0.000178
      7.10812      1.18631     11.84583         0.017563      0.004338     -0.001992
      5.80209      3.83966      4.90174         0.001962      0.003047     -0.006412
     12.27607      3.17984      7.24605        -0.003237     -0.001156     -0.011702
      5.80356      3.84145      7.24581        -0.001957      0.002604     -0.007578
     12.27638      3.17599      4.90231        -0.000506     -0.002960      0.000816
      9.69237      6.16063      0.87448         0.001776      0.010144     -0.005134
      8.38620      0.85735     11.27523        -0.008154      0.002315     -0.008641
     14.85683      1.17751      0.30302         0.007428     -0.014233     -0.014641
      3.21893      5.83949     11.84898        -0.004343      0.003445      0.003554
      6.46782     13.68005      0.60344         0.002186     -0.005691      0.002412
     11.60825     -6.66350     11.54849        -0.003604      0.005751     -0.004901
      9.02659      7.35463      0.59904        -0.001365      0.008193      0.001942
      9.05220     -0.33619     11.55136        -0.000199     -0.008830     -0.003485
      6.46888      4.19760      6.07308        -0.007980      0.002203      0.001079
     11.61065      2.81984      6.07465         0.004896     -0.003731     -0.001527
      2.58192      2.51394      2.59809         0.004771     -0.009098      0.007329
     -0.00140      4.50600      9.55191        -0.004628      0.010197     -0.004479
      5.16531      3.50533      0.88017        -0.003365      0.000722     -0.007639
     -2.58463      3.51359     11.26793         0.007361      0.004372      0.013287
      0.00052      4.49639      2.59963        -0.000130      0.009323     -0.001183
      2.58137      2.52319      9.55154         0.003286     -0.011261     -0.006779
     10.33039      2.51306      2.59896         0.005306     -0.008410      0.003592
      7.74831      4.50525      9.54932        -0.008398      0.012858      0.003372
     12.91350      3.50371      0.88128        -0.003284     -0.002822     -0.013446
      5.16442      3.51497     11.26784        -0.000960     -0.006994      0.009699
      7.74771      4.49660      2.59662        -0.001145      0.004832      0.014951
     10.32976      2.52294      9.54917         0.003724     -0.013182      0.000415
      1.28905      3.50003      4.15641         0.004107      0.007418      0.006915
      1.29040      3.51594      7.99346         0.003896     -0.001786     -0.000886
      3.87198      1.66265      0.95810         0.002749     -0.006528      0.002295
     -1.29121      5.35643     11.19427        -0.002647      0.002065     -0.008874
     -1.29020      5.34821      0.96091        -0.002044      0.010921     -0.004161
     -3.87535      1.66939     11.18771        -0.006419      0.000130     -0.002100
      9.03916      3.50548      4.15486        -0.004014      0.001630      0.008229
      9.04034      3.51450      7.98980        -0.005800      0.001050      0.011502
     11.62335      1.65726      0.96563        -0.001157     -0.000529     -0.009691
      6.45522      5.36026     11.18852         0.008006     -0.010929     -0.011417
      6.45836      5.34764      0.95672        -0.002144      0.009586      0.000228
      3.87016      1.67220     11.19491         0.004209      0.000611     -0.014122
     -0.31708     13.42954      1.04020         0.014630     -0.000052     -0.000142
      2.89470     -6.41232     11.11560        -0.006142      0.000139      0.000096
      0.31353      7.60506      1.03204        -0.011085      0.001561      0.002338
      2.26661     -0.58574     11.11540         0.008983     -0.002370      0.001727
     -0.31230      4.69431      6.07370         0.009116      0.003062     -0.003662
      2.89533      2.32460      6.07721        -0.011063     -0.003632     -0.006168
      7.43108     13.42736      1.03711         0.009555      0.007104      0.000853
     10.64372     -6.41332     11.11588        -0.003267     -0.000162      0.000082
      8.06277      7.60501      1.03271        -0.009606     -0.002770      0.002057
     10.01715     -0.58560     11.11982         0.009318      0.000470     -0.006120
      7.43359      4.69652      6.07162         0.009450      0.003374      0.001478
     10.64710      2.31856      6.07505        -0.010528      0.001632      0.001534
 -----------------------------------------------------------------------------------
    total drift:                                0.000019     -0.000052     -0.000228


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -782.40141577 eV

  energy  without entropy=     -782.40141577  energy(sigma->0) =     -782.40141577
 


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


    POTLOK:  cpu time    0.4761: real time    0.4763


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


 stress matrix after NEB project (eV)
      0.25759     -0.01311      0.02311
     -0.01311      0.31196     -0.00268
      0.02311     -0.00268      0.27512
  FORCES: max atom, RMS     0.025658    0.011360
  FORCE total and by dimension    0.118053    0.021098
  Stress total and by dimension    0.490708    0.311963
 writing wavefunctions
     LOOP+:  cpu time  124.0160: real time  124.2675
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        1.240   2.626   0.000   3.866
  2        1.240   2.626   0.000   3.866
  3        1.240   2.626   0.000   3.866
  4        1.240   2.626   0.000   3.866
  5        1.240   2.626   0.000   3.866
  6        1.240   2.626   0.000   3.866
  7        1.240   2.626   0.000   3.866
  8        1.240   2.626   0.000   3.865
  9        1.240   2.626   0.000   3.866
 10        1.240   2.626   0.000   3.866
 11        1.240   2.626   0.000   3.866
 12        1.240   2.626   0.000   3.866
 13        1.260   2.578   0.000   3.838
 14        1.260   2.578   0.000   3.837
 15        1.260   2.578   0.000   3.838
 16        1.260   2.578   0.000   3.837
 17        1.260   2.578   0.000   3.837
 18        1.260   2.578   0.000   3.837
 19        1.240   2.626   0.000   3.866
 20        1.240   2.626   0.000   3.866
 21        1.240   2.626   0.000   3.866
 22        1.240   2.626   0.000   3.865
 23        1.240   2.626   0.000   3.866
 24        1.240   2.626   0.000   3.866
 25        1.240   2.626   0.000   3.866
 26        1.240   2.626   0.000   3.865
 27        1.240   2.626   0.000   3.866
 28        1.240   2.626   0.000   3.866
 29        1.240   2.626   0.000   3.866
 30        1.240   2.626   0.000   3.866
 31        1.260   2.578   0.000   3.837
 32        1.260   2.577   0.000   3.837
 33        1.260   2.578   0.000   3.837
 34        1.260   2.577   0.000   3.837
 35        1.260   2.578   0.000   3.838
 36        1.260   2.577   0.000   3.837
 37        0.865   1.782   0.000   2.646
 38        0.865   1.782   0.000   2.646
 39        0.865   1.782   0.000   2.646
 40        0.865   1.782   0.000   2.646
 41        0.865   1.782   0.000   2.647
 42        0.865   1.782   0.000   2.646
 43        0.865   1.782   0.000   2.646
 44        0.865   1.782   0.000   2.646
 45        0.865   1.782   0.000   2.646
 46        0.865   1.782   0.000   2.646
 47        0.865   1.782   0.000   2.646
 48        0.865   1.781   0.000   2.646
 49        0.861   1.790   0.000   2.651
 50        0.861   1.790   0.000   2.651
 51        0.861   1.790   0.000   2.651
 52        0.861   1.790   0.000   2.651
 53        0.861   1.790   0.000   2.651
 54        0.861   1.790   0.000   2.651
 55        0.865   1.782   0.000   2.646
 56        0.865   1.781   0.000   2.646
 57        0.865   1.782   0.000   2.646
 58        0.864   1.781   0.000   2.646
 59        0.865   1.782   0.000   2.646
 60        0.865   1.782   0.000   2.646
 61        0.864   1.781   0.000   2.646
 62        0.865   1.782   0.000   2.647
 63        0.865   1.782   0.000   2.647
 64        0.864   1.781   0.000   2.646
 65        0.865   1.782   0.000   2.647
 66        0.865   1.782   0.000   2.646
 67        0.861   1.790   0.000   2.651
 68        0.861   1.790   0.000   2.651
 69        0.861   1.790   0.000   2.651
 70        0.861   1.790   0.000   2.651
 71        0.861   1.790   0.000   2.651
 72        0.861   1.790   0.000   2.651
 73        0.387   0.545   7.340   8.272
 74        0.387   0.544   7.340   8.271
 75        0.387   0.544   7.340   8.271
 76        0.387   0.545   7.340   8.272
 77        0.387   0.544   7.340   8.272
 78        0.387   0.543   7.340   8.270
 79        0.387   0.544   7.340   8.271
 80        0.386   0.543   7.339   8.268
 81        0.387   0.544   7.340   8.271
 82        0.387   0.544   7.340   8.270
 83        0.387   0.544   7.340   8.272
 84        0.387   0.544   7.340   8.270
 85        1.600   3.509   0.000   5.110
 86        1.600   3.509   0.000   5.109
 87        1.600   3.509   0.000   5.109
 88        1.600   3.509   0.000   5.109
 89        1.600   3.509   0.000   5.109
 90        1.600   3.509   0.000   5.109
 91        1.600   3.509   0.000   5.109
 92        1.600   3.509   0.000   5.109
 93        1.600   3.509   0.000   5.109
 94        1.600   3.509   0.000   5.109
 95        1.600   3.509   0.000   5.109
 96        1.600   3.509   0.000   5.109
 97        0.635   0.049   0.000   0.684
 98        0.635   0.049   0.000   0.684
 99        0.635   0.049   0.000   0.684
100        0.635   0.049   0.000   0.684
101        0.635   0.049   0.000   0.684
102        0.635   0.049   0.000   0.684
103        0.635   0.049   0.000   0.684
104        0.635   0.049   0.000   0.684
105        0.635   0.049   0.000   0.684
106        0.635   0.049   0.000   0.684
107        0.635   0.049   0.000   0.684
108        0.635   0.049   0.000   0.684
------------------------------------------------
tot      107.417 207.418  88.080 402.915
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.002  -0.003   0.000  -0.005
  2       -0.002  -0.003   0.000  -0.005
  3        0.002   0.003   0.000   0.005
  4        0.002   0.003   0.000   0.005
  5        0.002   0.003   0.000   0.005
  6        0.002   0.003   0.000   0.005
  7       -0.002  -0.003   0.000  -0.005
  8       -0.002  -0.003   0.000  -0.005
  9        0.002   0.003   0.000   0.005
 10        0.002   0.003   0.000   0.005
 11        0.002   0.003   0.000   0.005
 12        0.002   0.003   0.000   0.005
 13       -0.022  -0.058   0.000  -0.080
 14       -0.022  -0.058   0.000  -0.080
 15        0.022   0.054   0.000   0.076
 16        0.022   0.054   0.000   0.076
 17       -0.022  -0.058   0.000  -0.080
 18       -0.022  -0.058   0.000  -0.080
 19        0.002   0.003   0.000   0.005
 20        0.002   0.003   0.000   0.005
 21       -0.002  -0.003   0.000  -0.005
 22       -0.002  -0.003   0.000  -0.005
 23       -0.002  -0.003   0.000  -0.005
 24       -0.002  -0.003   0.000  -0.005
 25        0.002   0.003   0.000   0.005
 26        0.002   0.003   0.000   0.005
 27       -0.002  -0.003   0.000  -0.005
 28       -0.002  -0.003   0.000  -0.005
 29       -0.002  -0.003   0.000  -0.005
 30       -0.002  -0.003   0.000  -0.005
 31        0.022   0.058   0.000   0.080
 32        0.022   0.058   0.000   0.080
 33       -0.022  -0.054   0.000  -0.076
 34       -0.022  -0.054   0.000  -0.075
 35        0.022   0.058   0.000   0.080
 36        0.022   0.058   0.000   0.080
 37       -0.001  -0.002   0.000  -0.002
 38       -0.001  -0.002   0.000  -0.002
 39        0.001   0.001   0.000   0.002
 40        0.001   0.001   0.000   0.002
 41        0.001   0.002   0.000   0.002
 42        0.001   0.002   0.000   0.002
 43       -0.001  -0.002   0.000  -0.002
 44       -0.001  -0.002   0.000  -0.002
 45        0.001   0.001   0.000   0.002
 46        0.001   0.001   0.000   0.002
 47        0.001   0.002   0.000   0.002
 48        0.001   0.002   0.000   0.002
 49       -0.000  -0.000   0.000  -0.000
 50       -0.000  -0.000   0.000  -0.000
 51        0.000  -0.002   0.000  -0.002
 52        0.000  -0.002   0.000  -0.002
 53       -0.000  -0.000   0.000  -0.000
 54       -0.000   0.000   0.000   0.000
 55        0.001   0.002   0.000   0.002
 56        0.001   0.002   0.000   0.002
 57       -0.001  -0.001   0.000  -0.002
 58       -0.001  -0.001   0.000  -0.002
 59       -0.001  -0.002   0.000  -0.002
 60       -0.001  -0.002   0.000  -0.002
 61        0.001   0.002   0.000   0.002
 62        0.001   0.002   0.000   0.002
 63       -0.001  -0.001   0.000  -0.002
 64       -0.001  -0.001   0.000  -0.002
 65       -0.001  -0.002   0.000  -0.002
 66       -0.001  -0.002   0.000  -0.002
 67        0.000   0.000   0.000   0.000
 68        0.000   0.000   0.000   0.000
 69       -0.000   0.002   0.000   0.002
 70       -0.000   0.002   0.000   0.002
 71        0.000  -0.000   0.000  -0.000
 72        0.000   0.000   0.000   0.000
 73        0.011   0.027   0.916   0.954
 74        0.010   0.027   0.917   0.955
 75       -0.010  -0.027  -0.918  -0.955
 76       -0.010  -0.027  -0.918  -0.955
 77       -0.010  -0.027  -0.918  -0.956
 78       -0.010  -0.027  -0.919  -0.956
 79       -0.011  -0.027  -0.917  -0.955
 80       -0.010  -0.027  -0.918  -0.955
 81        0.010   0.027   0.918   0.956
 82        0.010   0.027   0.918   0.956
 83        0.010   0.027   0.918   0.956
 84        0.010   0.027   0.919   0.956
 85       -0.000   0.000   0.000   0.000
 86       -0.000   0.000   0.000   0.000
 87        0.000   0.000   0.000   0.000
 88        0.000  -0.000   0.000  -0.000
 89       -0.000   0.000   0.000   0.000
 90        0.000  -0.000   0.000  -0.000
 91        0.000  -0.000   0.000  -0.000
 92       -0.000  -0.000   0.000  -0.000
 93        0.000  -0.000   0.000  -0.000
 94       -0.000   0.000   0.000   0.000
 95        0.000  -0.000   0.000  -0.000
 96       -0.000   0.000   0.000   0.000
 97        0.000   0.000   0.000   0.000
 98        0.000   0.000   0.000   0.000
 99        0.000  -0.000   0.000   0.000
100        0.000  -0.000   0.000   0.000
101        0.000  -0.000   0.000   0.000
102        0.000  -0.000   0.000  -0.000
103       -0.000   0.000   0.000  -0.000
104       -0.000   0.000   0.000   0.000
105       -0.000   0.000   0.000  -0.000
106       -0.000   0.000   0.000  -0.000
107       -0.000   0.000   0.000  -0.000
108       -0.000   0.000   0.000  -0.000
------------------------------------------------
tot       -0.000   0.000  -0.000  -0.000
 

 total amount of memory used by VASP on root node   189540. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      32855. kBytes
   fftplans  :       8691. kBytes
   grid      :      25909. kBytes
   one-center:        342. kBytes
   wavefun   :      91743. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      209.911
                            User time (sec):      206.957
                          System time (sec):        2.954
                         Elapsed time (sec):      212.586
  
                   Maximum memory used (kb):      426384.
                   Average memory used (kb):           0.
  
                          Minor page faults:        93446
                          Major page faults:            9
                 Voluntary context switches:         6548
