 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.09.03  12:43:47
 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 Zn 06Sep2000                  
 POTCAR:    PAW_PBE Co 02Aug2007                  
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Zn 06Sep2000                  
   VRHFIN =Zn: d10 p2                                                           
   LEXCH  = PE                                                                  
   EATOM  =  1748.8345 eV,  128.5357 Ry                                         
                                                                                
   TITEL  = PAW_PBE Zn 06Sep2000                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   65.390; ZVAL   =   12.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.400; RWIGS  =    1.270    wigner-seitz radius (au A)           
   ENMAX  =  276.723; ENMIN  =  207.542 eV                                      
   RCLOC  =    1.828    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  575.892                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.347    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.324    radius for radial grids                                 
   RDEPT  =    1.788    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -9524.6913   2.0000                                         
     2  0  0.50     -1158.1882   2.0000                                         
     2  1  1.50     -1003.8506   6.0000                                         
     3  0  0.50      -129.2194   2.0000                                         
     3  1  1.50       -83.3890   6.0000                                         
     3  2  2.50       -10.1410  10.0000                                         
     4  0  0.50        -5.9785   2.0000                                         
     4  1  0.50        -4.0817   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2    -10.1410010     23  2.300                                             
     2    -11.5015836     23  2.300                                             
     0     -5.9785163     23  2.300                                             
     0      1.1858015     23  2.300                                             
     1     -2.7211652     23  2.300                                             
     1     13.2444212     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 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 H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  644.873                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508458     23  1.200                                             
     0     -8.2022199     23  1.200                                             
     1     -5.2854383     23  1.500                                             
     1     34.0145650     23  1.500                                             
     2     -5.4423304      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE O 08Apr2002                   
   VRHFIN =O: s2p4                                                              
   LEXCH  = PE                                                                  
   EATOM  =   432.3788 eV,   31.7789 Ry                                         
                                                                                
   TITEL  = PAW_PBE O 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.520    outmost cutoff radius                                   
   RWIGS  =    1.550; RWIGS  =    0.820    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  605.392                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.553    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.550    radius for radial grids                                 
   RDEPT  =    1.329    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -514.6923   2.0000                                         
     2  0  0.50       -23.9615   2.0000                                         
     2  1  0.50        -9.0305   4.0000                                         
     3  2  1.50        -9.5241   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -23.9615318     23  1.200                                             
     0     -9.5240782     23  1.200                                             
     1     -9.0304911     23  1.520                                             
     1      8.1634956     23  1.520                                             
     2     -9.5240782      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 

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

  PAW_PBE Zn 06Sep2000                  :
 energy of atom  1       EATOM=-1748.8345
 kinetic energy error for atom=    0.0029 (will be added to EATOM!!)
  PAW_PBE Co 02Aug2007                  :
 energy of atom  2       EATOM= -813.3670
 kinetic energy error for atom=    0.0028 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0014 (will be added to EATOM!!)
  PAW_PBE C 08Apr2002                   :
 energy of atom  4       EATOM= -147.1560
 kinetic energy error for atom=    0.0071 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  5       EATOM= -432.3788
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)
 
 
 POSCAR: Zn Co  H  C  O                          
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

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

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


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


 ion  position               nearest neighbor table
   1  0.290  0.126  0.291-  85 1.95  82 1.96  88 1.97  94 1.97
   2  0.291  0.296  0.120-  92 1.95  82 1.96  86 1.97  89 1.98
   3  0.292  0.295  0.291-  82 1.96  87 1.96  95 1.97  91 1.97
   4  0.707  0.884  0.704-  97 1.96 106 1.96 100 1.97  83 1.98
   5  0.707  0.708  0.705- 104 1.96 101 1.97  98 1.97  83 1.98
   6  0.708  0.708  0.879- 103 1.96 107 1.97  99 1.97  83 1.98
   7  0.109  0.315  0.286- 108 1.78  84 1.95  93 1.96  90 1.96  82 2.02
   8  0.881  0.712  0.703-  83 1.94 102 1.96 105 1.96  96 1.96
   9  0.924  0.177  0.450-  34 1.09
  10  0.160  0.946  0.447-  35 1.09
  11  0.453  0.452  0.930-  36 1.09
  12  0.453  0.452  0.164-  37 1.09
  13  0.451  0.932  0.165-  38 1.09
  14  0.451  0.167  0.932-  39 1.09
  15  0.935  0.431  0.471-  40 1.09
  16  0.167  0.443  0.462-  41 1.09
  17  0.168  0.443  0.926-  42 1.09
  18  0.936  0.430  0.161-  43 1.09
  19  0.450  0.933  0.451-  44 1.09
  20  0.450  0.167  0.451-  45 1.09
  21  0.067  0.847  0.542-  46 1.09
  22  0.831  0.077  0.546-  47 1.09
  23  0.549  0.549  0.834-  48 1.09
  24  0.549  0.549  0.068-  49 1.09
  25  0.547  0.071  0.547-  50 1.09
  26  0.547  0.837  0.547-  51 1.09
  27  0.070  0.548  0.831-  52 1.09
  28  0.839  0.537  0.067-  53 1.09
  29  0.838  0.537  0.557-  54 1.09
  30  0.070  0.547  0.550-  55 1.09
  31  0.547  0.071  0.835-  56 1.09
  32  0.547  0.836  0.068-  57 1.09
  33  0.106  0.453  0.260- 108 0.98
  34  0.955  0.105  0.470-   9 1.09  47 1.39  59 1.40
  35  0.088  0.975  0.469-  10 1.09  46 1.39  59 1.41
  36  0.474  0.474  0.960-  11 1.09  48 1.39  61 1.40
  37  0.474  0.474  0.092-  12 1.09  49 1.39  61 1.40
  38  0.473  0.962  0.093-  13 1.09  57 1.39  63 1.40
  39  0.472  0.094  0.961-  14 1.09  56 1.39  63 1.40
  40  0.964  0.457  0.489-  15 1.09  54 1.39  65 1.40
  41  0.095  0.463  0.484-  16 1.09  55 1.39  65 1.41
  42  0.095  0.463  0.956-  17 1.09  52 1.39  67 1.41
  43  0.965  0.456  0.089-  18 1.09  53 1.39  67 1.40
  44  0.472  0.963  0.472-  19 1.09  51 1.39  69 1.40
  45  0.472  0.095  0.472-  20 1.09  50 1.39  69 1.40
  46  0.036  0.919  0.522-  21 1.09  35 1.39  71 1.40
  47  0.903  0.049  0.524-  22 1.09  34 1.39  71 1.41
  48  0.528  0.527  0.906-  23 1.09  36 1.39  73 1.40
  49  0.528  0.527  0.038-  24 1.09  37 1.39  73 1.40
  50  0.525  0.041  0.526-  25 1.09  45 1.39  75 1.40
  51  0.525  0.909  0.526-  26 1.09  44 1.39  75 1.40
  52  0.041  0.522  0.904-  27 1.09  42 1.39  77 1.40
  53  0.911  0.516  0.036-  28 1.09  43 1.39  77 1.41
  54  0.910  0.516  0.537-  29 1.09  40 1.39  79 1.40
  55  0.041  0.522  0.533-  30 1.09  41 1.39  79 1.40
  56  0.525  0.041  0.907-  31 1.09  39 1.39  81 1.40
  57  0.526  0.909  0.039-  32 1.09  38 1.39  81 1.40
  58  0.107  0.125  0.384-  85 1.28  84 1.28  59 1.51
  59  0.048  0.068  0.442-  34 1.40  35 1.41  58 1.51
  60  0.389  0.390  0.110-  86 1.28  87 1.28  61 1.50
  61  0.447  0.447  0.053-  36 1.40  37 1.40  60 1.50
  62  0.388  0.113  0.112-  89 1.28  88 1.28  63 1.50
  63  0.445  0.055  0.054-  38 1.40  39 1.40  62 1.50
  64  0.116  0.373  0.404-  91 1.28  90 1.29  65 1.50
  65  0.057  0.430  0.462-  40 1.40  41 1.41  64 1.50
  66  0.118  0.369  0.105-  92 1.27  93 1.29  67 1.50
  67  0.058  0.429  0.049-  43 1.40  42 1.41  66 1.50
  68  0.387  0.113  0.388-  94 1.28  95 1.28  69 1.50
  69  0.445  0.056  0.445-  44 1.40  45 1.40  68 1.50
  70  0.887  0.897  0.608-  97 1.28  96 1.28  71 1.50
  71  0.943  0.956  0.550-  46 1.40  47 1.41  70 1.50
  72  0.612  0.612  0.888-  99 1.28  98 1.28  73 1.50
  73  0.555  0.554  0.945-  48 1.40  49 1.40  72 1.50
  74  0.610  0.891  0.610- 100 1.28 101 1.28  75 1.50
  75  0.552  0.948  0.553-  50 1.40  51 1.40  74 1.50
  76  0.890  0.612  0.887- 103 1.28 102 1.28  77 1.50
  77  0.948  0.549  0.943-  52 1.40  53 1.41  76 1.50
  78  0.890  0.612  0.611- 104 1.28 105 1.28  79 1.50
  79  0.948  0.549  0.559-  55 1.40  54 1.40  78 1.50
  80  0.610  0.891  0.888- 107 1.28 106 1.28  81 1.50
  81  0.553  0.948  0.946-  57 1.40  56 1.40  80 1.50
  82  0.242  0.256  0.250-   3 1.96   1 1.96   2 1.96   7 2.02
  83  0.753  0.752  0.747-   8 1.94   5 1.98   4 1.98   6 1.98
  84  0.071  0.210  0.359-  58 1.28   7 1.95
  85  0.190  0.082  0.364-  58 1.28   1 1.95
  86  0.367  0.367  0.071-  60 1.28   2 1.97
  87  0.366  0.368  0.194-  60 1.28   3 1.96
  88  0.365  0.073  0.196-  62 1.28   1 1.97
  89  0.367  0.197  0.072-  62 1.28   2 1.98
  90  0.082  0.334  0.394-  64 1.29   7 1.96
  91  0.197  0.370  0.365-  64 1.28   3 1.97
  92  0.199  0.365  0.064-  66 1.27   2 1.95
  93  0.084  0.328  0.188-  66 1.29   7 1.96
  94  0.365  0.074  0.365-  68 1.28   1 1.97
  95  0.365  0.198  0.366-  68 1.28   3 1.97
  96  0.927  0.812  0.630-  70 1.28   8 1.96
  97  0.803  0.935  0.631-  70 1.28   4 1.96
  98  0.634  0.635  0.803-  72 1.28   5 1.97
  99  0.634  0.635  0.927-  72 1.28   6 1.97
 100  0.632  0.931  0.632-  74 1.28   4 1.97
 101  0.632  0.807  0.633-  74 1.28   5 1.97
 102  0.928  0.638  0.802-  76 1.28   8 1.96
 103  0.806  0.634  0.928-  76 1.28   6 1.96
 104  0.806  0.634  0.632-  78 1.28   5 1.96
 105  0.928  0.638  0.631-  78 1.28   8 1.96
 106  0.632  0.931  0.804-  80 1.28   4 1.96
 107  0.633  0.807  0.927-  80 1.28   6 1.97
 108  0.103  0.428  0.225-  33 0.98   7 1.78
 

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
  0.250000  0.250000  0.250000      2.000000
 -0.250000  0.250000  0.250000      2.000000
  0.250000 -0.250000  0.250000      2.000000
 -0.250000 -0.250000  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.013583  0.007874  0.005563      2.000000
 -0.013583  0.023526  0.016623      2.000000
  0.013583 -0.023526  0.016690      2.000000
 -0.013583 -0.007874  0.027749      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      4   k-points in BZ     NKDIM =      4   number of bands    NBANDS=    300
   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=  24798
   dimension x,y,z NGX =   140 NGY =  140 NGZ =  140
   dimension x,y,z NGXF=   280 NGYF=  280 NGZF=  280
   support grid    NGXF=   280 NGYF=  280 NGZF=  280
   ions per type =               6   2  25  48  27
 NGX,Y,Z   is equivalent  to a cutoff of  12.65, 12.66, 12.66 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.29, 25.33, 25.33 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   137 NGY =  137 NGZ =  137
 SYSTEM =  unknown system                          
 POSCAR =  Zn Co  H  C  O                          

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

 Electronic Relaxation 1
   ENCUT  =  520.0 eV  38.22 Ry    6.18 a.u.  34.22 34.17 34.17*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=  -0.774E-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 =  65.39 58.93  1.00 12.01 16.00
  Ionic Valenz
   ZVAL   =  12.00  9.00  1.00  4.00  6.00
  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 =     469.0000    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 =  0.83E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      40.73       274.87
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.776271  1.466940  8.198826  0.602597
  Thomas-Fermi vector in A             =   1.878714
 
 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           65
 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 :     4399.03
      direct lattice vectors                 reciprocal lattice vectors
    18.405800000  0.000000000  0.000000000     0.054330700 -0.031304154 -0.022118545
     9.174896317 15.923718486  0.000000000     0.000000000  0.062799402 -0.022253626
     9.174896317  5.318672524 15.009214936     0.000000000  0.000000000  0.066625737

  length of vectors
    18.405800000 18.377800000 18.377800000     0.066490639  0.066625737  0.066625737


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     4399.03
      direct lattice vectors                 reciprocal lattice vectors
    18.405800000  0.000000000  0.000000000     0.054330700 -0.031304154 -0.022118545
     9.174896317 15.923718486  0.000000000     0.000000000  0.062799402 -0.022253626
     9.174896317  5.318672524 15.009214936     0.000000000  0.000000000  0.066625737

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.01358268  0.00787381  0.00556339       0.250
  -0.01358268  0.02352589  0.01662266       0.250
   0.01358268 -0.02352589  0.01669020       0.250
  -0.01358268 -0.00787381  0.02774948       0.250
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.25000000  0.25000000  0.25000000       0.250
  -0.25000000  0.25000000  0.25000000       0.250
   0.25000000 -0.25000000  0.25000000       0.250
  -0.25000000 -0.25000000  0.25000000       0.250
 
 position of ions in fractional coordinates (direct lattice) 
   0.29028831  0.12605089  0.29115180
   0.29105563  0.29619741  0.11972645
   0.29214495  0.29541207  0.29146961
   0.70665083  0.88389614  0.70440260
   0.70744621  0.70840398  0.70459581
   0.70783454  0.70813537  0.87893205
   0.10865162  0.31466804  0.28607226
   0.88147994  0.71221198  0.70297747
   0.92382847  0.17678150  0.44979101
   0.16033457  0.94630312  0.44657299
   0.45254331  0.45239061  0.93042375
   0.45268064  0.45225337  0.16405122
   0.45120400  0.93243110  0.16511257
   0.45052451  0.16675029  0.93200611
   0.93513983  0.43122985  0.47136709
   0.16716900  0.44323226  0.46214809
   0.16755229  0.44252198  0.92581458
   0.93640828  0.43024763  0.16124095
   0.45031088  0.93333966  0.45074443
   0.44993445  0.16720796  0.45083571
   0.06746394  0.84707944  0.54244276
   0.83089638  0.07726645  0.54592396
   0.54915101  0.54890267  0.83376979
   0.54931569  0.54874417  0.06757182
   0.54659836  0.07083079  0.54726447
   0.54693153  0.83689248  0.54728312
   0.06990318  0.54822231  0.83148986
   0.83872323  0.53741871  0.06684294
   0.83813635  0.53725371  0.55744421
   0.06998094  0.54747020  0.55002610
   0.54664197  0.07071950  0.83490243
   0.54744505  0.83634827  0.06802554
   0.10576979  0.45333169  0.25954855
   0.95499056  0.10457969  0.47028509
   0.08806876  0.97461982  0.46860346
   0.47418991  0.47393757  0.95961381
   0.47424180  0.47387886  0.09167635
   0.47251111  0.96192733  0.09275435
   0.47213710  0.09435423  0.96099163
   0.96423227  0.45652812  0.48923012
   0.09503547  0.46325861  0.48415657
   0.09543537  0.46273628  0.95614794
   0.96511645  0.45580681  0.08897534
   0.47174145  0.96265507  0.47237381
   0.47155293  0.09482852  0.47242378
   0.03640187  0.91930761  0.52199199
   0.90319657  0.04914481  0.52383219
   0.52768951  0.52736833  0.90612934
   0.52776290  0.52728686  0.03822052
   0.52508663  0.04144914  0.52579765
   0.52526367  0.90926424  0.52580831
   0.04123497  0.52185231  0.90370683
   0.91083319  0.51552952  0.03647959
   0.91027942  0.51553228  0.53706806
   0.04106683  0.52156351  0.53261213
   0.52532615  0.04118050  0.90725331
   0.52578010  0.90873753  0.03899271
   0.10696266  0.12483675  0.38385419
   0.04805283  0.06791105  0.44203578
   0.38910803  0.38988600  0.11019764
   0.44704890  0.44698579  0.05268497
   0.38833925  0.11261303  0.11156013
   0.44544143  0.05504128  0.05406012
   0.11637986  0.37308079  0.40373731
   0.05714247  0.43019581  0.46189025
   0.11771308  0.36945934  0.10476364
   0.05792041  0.42891740  0.04932437
   0.38714228  0.11348463  0.38776645
   0.44457824  0.05574864  0.44538639
   0.88710702  0.89676277  0.60775730
   0.94327525  0.95599164  0.55022531
   0.61191250  0.61235724  0.88754209
   0.55471894  0.55448754  0.94509607
   0.61004763  0.89096949  0.61015650
   0.55227835  0.94832276  0.55284570
   0.88974458  0.61174385  0.88695312
   0.94832536  0.54879756  0.94337113
   0.88968199  0.61160605  0.61137575
   0.94812517  0.54852930  0.55929441
   0.61012008  0.89087407  0.88803779
   0.55253249  0.94803497  0.94591423
   0.24209701  0.25636295  0.25047013
   0.75266578  0.75226386  0.74715300
   0.07119565  0.20984130  0.35896481
   0.19018830  0.08180123  0.36370923
   0.36706295  0.36734368  0.07067791
   0.36645463  0.36826077  0.19438858
   0.36515596  0.07313801  0.19585168
   0.36740121  0.19666085  0.07186718
   0.08176260  0.33406994  0.39371746
   0.19730517  0.37031527  0.36523096
   0.19879414  0.36543170  0.06443308
   0.08387246  0.32751852  0.18759142
   0.36495130  0.07440767  0.36478524
   0.36490088  0.19762952  0.36596784
   0.92707277  0.81236772  0.62985173
   0.80277507  0.93529772  0.63063525
   0.63397914  0.63486107  0.80329651
   0.63409660  0.63481369  0.92712711
   0.63235645  0.93085026  0.63213566
   0.63249244  0.80670557  0.63251076
   0.92774484  0.63808554  0.80237041
   0.80576749  0.63408212  0.92770608
   0.80574598  0.63400127  0.63214499
   0.92790436  0.63788953  0.63133549
   0.63237157  0.93089469  0.80386883
   0.63253383  0.80660255  0.92735696
   0.10318332  0.42799109  0.22545483
 
 position of ions in cartesian coordinates  (Angst):
   9.17078000  3.55574000  4.36996000
   9.17317000  5.35335000  1.79700000
  10.76174000  6.25429000  4.37473000
  27.57895000 17.82140000 10.57253000
  25.98524000 15.02794000 10.57543000
  27.58944000 15.95090000 13.19208000
   7.51155000  6.53221000  4.29372000
  29.20856000 15.07997000 10.55114000
  22.75254000  5.20731000  6.75101000
  15.73058000 17.44384000  6.70271000
  21.01660000 12.15236000 13.96493000
  13.98648000  8.07409000  2.46228000
  18.37462000 15.72595000  2.47821000
  18.37324000  7.61232000 13.98868000
  25.49323000  9.37383000  7.07485000
  11.38365000  9.51592000  6.93648000
  15.63828000 11.97070000 13.89575000
  22.66219000  7.70873000  2.42010000
  20.98716000 17.25960000  6.76532000
  13.95189000  5.06042000  6.76669000
  13.99045000 16.37373000  8.14164000
  21.01102000  4.13396000  8.19389000
  22.79344000 13.17512000 12.51423000
  15.76523000  9.09744000  1.01420000
  15.73154000  4.03861000  8.21401000
  22.76638000 16.23726000  8.21429000
  13.94534000 13.15216000 12.48001000
  20.98141000  8.91322000  1.00326000
  25.47031000 11.51994000  8.36680000
  11.35747000 11.64317000  8.25546000
  18.37037000  5.56669000 12.53123000
  18.37370000 13.67958000  1.02101000
   8.48738000  8.59918000  3.89562000
  22.85169000  4.16659000  7.05861000
  14.86240000 18.01192000  7.03337000
  21.88053000 12.65072000 14.40305000
  13.91771000  8.03351000  1.37599000
  18.37354000 15.81079000  1.39217000
  18.37275000  6.61367000 14.42373000
  26.42470000  9.87168000  7.34296000
  10.44164000  9.95187000  7.26681000
  14.77468000 12.45392000 14.35103000
  22.76206000  7.73137000  1.33545000
  21.84902000 17.84145000  7.08996000
  13.88379000  4.02269000  7.09071000
  13.89378000 17.41510000  7.83469000
  21.88106000  3.56866000  7.86231000
  22.86474000 13.21707000 13.60029000
  14.90237000  8.59965000  0.57366000
  14.86907000  3.45657000  7.89181000
  22.83454000 17.27547000  7.89197000
  13.83832000 13.11635000 13.56393000
  21.82924000  8.40317000  0.54753000
  26.41192000 11.06568000  8.06097000
  10.42782000 11.13802000  7.99409000
  18.37083000  5.48113000 13.61716000
  18.37273000 14.67787000  0.58525000
   6.63592000  4.02946000  5.76135000
   5.56316000  3.43244000  6.63461000
  11.75006000  6.79454000  1.65398000
  12.81272000  7.39789000  0.79076000
   9.20446000  2.38657000  1.67443000
   9.19970000  1.16399000  0.81140000
   9.26929000  8.08818000  6.05978000
   9.23655000  9.30696000  6.93261000
   6.51755000  6.44037000  1.57242000
   5.45389000  7.09230000  0.74032000
  11.72459000  3.86950000  5.82007000
  12.78068000  3.25659000  6.68490000
  30.13173000 17.51226000  9.12196000
  31.18112000 18.14941000  8.25845000
  25.02416000 14.47155000 13.32131000
  23.96857000 13.85616000 14.18515000
  25.00109000 17.43277000  9.15797000
  23.93819000 18.04123000  8.29778000
  30.12685000 14.45865000 13.31247000
  31.14518000 13.75638000 14.15926000
  27.59604000 12.99075000  9.17627000
  27.61517000 11.70933000  8.39457000
  27.55108000 18.90921000 13.32875000
  27.54659000 20.12725000 14.19743000
   9.10613000  5.41442000  3.75936000
  27.61041000 15.95270000 11.21418000
   6.52915000  5.25067000  5.38778000
   7.58808000  3.23703000  5.45899000
  10.77489000  6.22539000  1.06082000
  11.90714000  6.89797000  2.91762000
   9.18894000  2.20630000  2.93958000
   9.22603000  3.51381000  1.07867000
   8.18228000  7.41369000  5.90939000
  10.38012000  7.83934000  5.48183000
   7.60293000  6.16173000  0.96709000
   6.26982000  6.21305000  2.81560000
  10.74677000  3.12502000  5.47514000
  11.88724000  5.09346000  5.49289000
  30.29573000 16.28589000  9.45358000
  29.14299000 18.24756000  9.46534000
  24.86384000 14.38182000 12.05685000
  26.00170000 15.03968000 13.91545000
  25.97926000 18.18472000  9.48786000
  24.84619000 16.20987000  9.49349000
  30.29192000 14.42824000 12.04295000
  29.16004000 15.03111000 13.92414000
  26.44716000 13.45783000  9.48800000
  28.72383000 13.51544000  9.47585000
  27.55558000 19.09882000 12.06544000
  27.55119000 17.77642000 13.91890000
   7.89447000  8.01433000  3.38390000
 


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


 k-point  1 :   0.2500 0.2500 0.2500  plane waves:  118410
 k-point  2 :  -0.2500 0.2500 0.2500  plane waves:  118458
 k-point  3 :   0.2500-0.2500 0.2500  plane waves:  118458
 k-point  4 :  -0.2500-0.2500 0.2500  plane waves:  118458

 maximum and minimum number of plane-waves per node :     11865    11807

 maximum number of plane-waves:    118458
 maximum index in each direction: 
   IXMAX=   34   IYMAX=   34   IZMAX=   33
   IXMIN=  -34   IYMIN=  -34   IZMIN=  -34

 NGX is ok and might be reduce to 138
 NGY is ok and might be reduce to 138
 NGZ is ok and might be reduce to 136

 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   285515. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      54696. kBytes
   fftplans  :      15962. kBytes
   grid      :      46623. kBytes
   one-center:        342. kBytes
   wavefun   :     137892. kBytes
 
     INWAV:  cpu time   17.7576: real time   17.8371
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 69   NGY = 69   NGZ = 69
  (NGX  =280   NGY  =280   NGZ  =280)
  gives a total of 328509 points

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


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


 Maximum index for augmentation-charges          755 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.108
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0061: real time    0.0061


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


    POTLOK:  cpu time    0.7505: real time    0.7553
    SETDIJ:  cpu time    0.0283: real time    0.0284
    TRIAL :  cpu time   23.7882: real time   23.9085
    CORREC:  cpu time    8.9343: real time    8.9710
    CHARGE:  cpu time    2.5232: real time    2.5360
    --------------------------------------------
      LOOP:  cpu time   36.0772: real time   36.2531

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7381519E+03  (-0.1458598E-04)
 number of electron     469.0000008 magnetization       5.0000000
 augmentation part       81.4011514 magnetization       3.5456271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       272.66351855
  Ewald energy   TEWEN  =     32936.86219032
  -Hartree energ DENC   =    -60354.47185169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1868.85660055
  PAW double counting   =     44696.91376601   -45964.08593943
  entropy T*S    EENTRO =        -0.00018608
  eigenvalues    EBANDS =     -5363.59476534
  atomic energy  EATOM  =     31168.70472951
  ---------------------------------------------------
  free energy    TOTEN  =      -738.15193010 eV

  energy without entropy =     -738.15174402  energy(sigma->0) =     -738.15183706


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




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


    POTLOK:  cpu time    0.7567: real time    0.7582
    SETDIJ:  cpu time    0.0281: real time    0.0282
    TRIAL :  cpu time   24.1548: real time   24.2244
    CORREC:  cpu time    8.8665: real time    8.8881
    CHARGE:  cpu time    2.5391: real time    2.5466
    --------------------------------------------
      LOOP:  cpu time   36.3461: real time   36.4466

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2822330E-04  (-0.1701168E-04)
 number of electron     469.0000008 magnetization       5.0000000
 augmentation part       81.4011497 magnetization       3.5456295

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       272.66351855
  Ewald energy   TEWEN  =     32936.86219032
  -Hartree energ DENC   =    -60354.47977396
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1868.85664711
  PAW double counting   =     44696.91581260   -45964.08787377
  entropy T*S    EENTRO =        -0.00019585
  eigenvalues    EBANDS =     -5363.58702261
  atomic energy  EATOM  =     31168.70472951
  ---------------------------------------------------
  free energy    TOTEN  =      -738.15195832 eV

  energy without entropy =     -738.15176247  energy(sigma->0) =     -738.15186040


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




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


    POTLOK:  cpu time    0.7432: real time    0.7440
    SETDIJ:  cpu time    0.0268: real time    0.0268
    TRIAL :  cpu time   24.2400: real time   24.3133
    CORREC:  cpu time    8.8861: real time    8.9155
    CHARGE:  cpu time    2.5755: real time    2.5886
    --------------------------------------------
      LOOP:  cpu time   36.4725: real time   36.5892

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3235610E-04  (-0.1878815E-04)
 number of electron     469.0000008 magnetization       5.0000000
 augmentation part       81.4011471 magnetization       3.5456330

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       272.66351855
  Ewald energy   TEWEN  =     32936.86219032
  -Hartree energ DENC   =    -60354.48997861
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1868.85670806
  PAW double counting   =     44696.91849608   -45964.09040327
  entropy T*S    EENTRO =        -0.00020850
  eigenvalues    EBANDS =     -5363.57705548
  atomic energy  EATOM  =     31168.70472951
  ---------------------------------------------------
  free energy    TOTEN  =      -738.15199068 eV

  energy without entropy =     -738.15178218  energy(sigma->0) =     -738.15188643


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




----------------------------------------- Iteration    1(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7922: real time    0.7942
    SETDIJ:  cpu time    0.0266: real time    0.0266
    TRIAL :  cpu time   23.9595: real time   24.0220
    CORREC:  cpu time    8.9420: real time    8.9992
    CHARGE:  cpu time    2.5555: real time    2.5641
    --------------------------------------------
      LOOP:  cpu time   36.2766: real time   36.4068

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3468325E-04  (-0.1845905E-04)
 number of electron     469.0000008 magnetization       5.0000000
 augmentation part       81.4011429 magnetization       3.5456378

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       272.66351855
  Ewald energy   TEWEN  =     32936.86219032
  -Hartree energ DENC   =    -60354.50297638
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1868.85678734
  PAW double counting   =     44696.92199430   -45964.09368628
  entropy T*S    EENTRO =        -0.00022424
  eigenvalues    EBANDS =     -5363.56437423
  atomic energy  EATOM  =     31168.70472951
  ---------------------------------------------------
  free energy    TOTEN  =      -738.15202536 eV

  energy without entropy =     -738.15180112  energy(sigma->0) =     -738.15191324


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




----------------------------------------- Iteration    1(   5)  ---------------------------------------


    POTLOK:  cpu time    0.8438: real time    0.8456
    SETDIJ:  cpu time    0.0290: real time    0.0291
    TRIAL :  cpu time   23.9592: real time   24.1211
    CORREC:  cpu time    9.0546: real time    9.0829
    CHARGE:  cpu time    2.5367: real time    2.5428
    --------------------------------------------
      LOOP:  cpu time   36.4265: real time   36.6248

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3227264E-04  (-0.1403819E-04)
 number of electron     469.0000008 magnetization       5.0000000
 augmentation part       81.4011365 magnetization       3.5456442

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       272.66351855
  Ewald energy   TEWEN  =     32936.86219032
  -Hartree energ DENC   =    -60354.51880194
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1868.85688654
  PAW double counting   =     44696.92640005   -45964.09779124
  entropy T*S    EENTRO =        -0.00024167
  eigenvalues    EBANDS =     -5363.54896520
  atomic energy  EATOM  =     31168.70472951
  ---------------------------------------------------
  free energy    TOTEN  =      -738.15205763 eV

  energy without entropy =     -738.15181597  energy(sigma->0) =     -738.15193680


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




----------------------------------------- Iteration    1(   6)  ---------------------------------------


    POTLOK:  cpu time    0.7510: real time    0.7518
    SETDIJ:  cpu time    0.0269: real time    0.0269
    TRIAL :  cpu time   23.9853: real time   24.0477
    CORREC:  cpu time    8.8761: real time    8.8946
    CHARGE:  cpu time    2.5304: real time    2.5374
    --------------------------------------------
      LOOP:  cpu time   36.1705: real time   36.2592

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2223503E-04  (-0.6163074E-05)
 number of electron     469.0000008 magnetization       5.0000000
 augmentation part       81.4011282 magnetization       3.5456514

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       272.66351855
  Ewald energy   TEWEN  =     32936.86219032
  -Hartree energ DENC   =    -60354.53572227
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1868.85699675
  PAW double counting   =     44696.93139966   -45964.10239024
  entropy T*S    EENTRO =        -0.00025619
  eigenvalues    EBANDS =     -5363.53256049
  atomic energy  EATOM  =     31168.70472951
  ---------------------------------------------------
  free energy    TOTEN  =      -738.15207987 eV

  energy without entropy =     -738.15182368  energy(sigma->0) =     -738.15195177


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




----------------------------------------- Iteration    1(   7)  ---------------------------------------


    POTLOK:  cpu time    0.7470: real time    0.7481
    SETDIJ:  cpu time    0.0272: real time    0.0272
    TRIAL :  cpu time   24.2987: real time   24.3531
    CORREC:  cpu time    8.8983: real time    8.9161
    CHARGE:  cpu time    2.5307: real time    2.5397
    --------------------------------------------
      LOOP:  cpu time   36.5027: real time   36.5850

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8333547E-05  (-0.9636945E-06)
 number of electron     469.0000008 magnetization       5.0000000
 augmentation part       81.4011214 magnetization       3.5456577

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       272.66351855
  Ewald energy   TEWEN  =     32936.86219032
  -Hartree energ DENC   =    -60354.54881729
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1868.85708811
  PAW double counting   =     44696.93589749   -45964.10642336
  entropy T*S    EENTRO =        -0.00026316
  eigenvalues    EBANDS =     -5363.52001536
  atomic energy  EATOM  =     31168.70472951
  ---------------------------------------------------
  free energy    TOTEN  =      -738.15208820 eV

  energy without entropy =     -738.15182504  energy(sigma->0) =     -738.15195662


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




----------------------------------------- Iteration    1(   8)  ---------------------------------------


    POTLOK:  cpu time    0.7529: real time    0.7539
    SETDIJ:  cpu time    0.0267: real time    0.0267
    TRIAL :  cpu time   24.1513: real time   24.2064
    CORREC:  cpu time    8.9160: real time    8.9342
    CHARGE:  cpu time    2.5333: real time    2.5406
    --------------------------------------------
      LOOP:  cpu time   36.3810: real time   36.4628

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1137687E-05  (-0.5093013E-06)
 number of electron     469.0000008 magnetization       5.0000000
 augmentation part       81.4011030 magnetization       3.5456744

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       272.66351855
  Ewald energy   TEWEN  =     32936.86219032
  -Hartree energ DENC   =    -60354.55396589
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1868.85713332
  PAW double counting   =     44696.93867486   -45964.10884130
  entropy T*S    EENTRO =        -0.00027058
  eigenvalues    EBANDS =     -5363.51526556
  atomic energy  EATOM  =     31168.70472951
  ---------------------------------------------------
  free energy    TOTEN  =      -738.15208934 eV

  energy without entropy =     -738.15181876  energy(sigma->0) =     -738.15195405


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




----------------------------------------- Iteration    1(   9)  ---------------------------------------


    POTLOK:  cpu time    0.7559: real time    0.7573
    SETDIJ:  cpu time    0.0289: real time    0.0289
    TRIAL :  cpu time   24.1110: real time   24.1615
    CORREC:  cpu time    9.0362: real time    9.0528
    CHARGE:  cpu time    2.5344: real time    2.5402
    --------------------------------------------
      LOOP:  cpu time   36.4672: real time   36.5416

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5190850E-06  (-0.7423658E-06)
 number of electron     469.0000008 magnetization       5.0000000
 augmentation part       81.4010720 magnetization       3.5457071

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       272.66351855
  Ewald energy   TEWEN  =     32936.86219032
  -Hartree energ DENC   =    -60354.55494512
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1868.85717990
  PAW double counting   =     44696.94416323   -45964.11337979
  entropy T*S    EENTRO =        -0.00027839
  eigenvalues    EBANDS =     -5363.51527589
  atomic energy  EATOM  =     31168.70472951
  ---------------------------------------------------
  free energy    TOTEN  =      -738.15208986 eV

  energy without entropy =     -738.15181147  energy(sigma->0) =     -738.15195066


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


  average scaling for gradient   1.0233


 average (electrostatic) potential at core
  the test charge radii are     0.9521  1.0452  0.5201  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -41.6317       2 -41.5564       3 -41.6456       4 -41.7530       5 -41.7598
       6 -41.7433       7 -92.8093       8 -92.1463       9 -40.9348      10 -40.8311
      11 -40.8465      12 -40.8581      13 -40.8542      14 -40.8438      15 -41.0521
      16 -40.9932      17 -40.8186      18 -40.8661      19 -40.8830      20 -40.8807
      21 -40.8872      22 -40.8786      23 -40.8698      24 -40.8695      25 -40.8879
      26 -40.8903      27 -40.8589      28 -40.8461      29 -40.9719      30 -40.9809
      31 -40.8639      32 -40.8643      33 -43.1740      34 -57.8076      35 -57.7491
      36 -57.7418      37 -57.7452      38 -57.7436      39 -57.7361      40 -57.9370
      41 -57.9040      42 -57.7237      43 -57.7539      44 -57.7747      45 -57.7692
      46 -57.7721      47 -57.7850      48 -57.7538      49 -57.7549      50 -57.7751
      51 -57.7789      52 -57.7397      53 -57.7429      54 -57.8886      55 -57.8862
      56 -57.7479      57 -57.7508      58 -60.7460      59 -58.1264      60 -60.6506
      61 -58.0504      62 -60.6285      63 -58.0471      64 -60.8628      65 -58.2701
      66 -60.5913      67 -58.0629      68 -60.6819      69 -58.0820      70 -60.6984
      71 -58.1107      72 -60.7129      73 -58.0687      74 -60.7323      75 -58.0900
      76 -60.6769      77 -58.0759      78 -60.7410      79 -58.2168      80 -60.7135
      81 -58.0616      82 -78.7675      83 -79.0010      84 -79.6522      85 -79.4155
      86 -79.3785      87 -79.3917      88 -79.3739      89 -79.3441      90 -79.7591
      91 -79.5942      92 -79.3648      93 -79.4580      94 -79.4156      95 -79.4177
      96 -79.5284      97 -79.4411      98 -79.4478      99 -79.4448     100 -79.4622
     101 -79.4664     102 -79.5109     103 -79.4246     104 -79.4753     105 -79.5611
     106 -79.4479     107 -79.4475     108 -79.1370
 
 
 
 E-fermi :  -3.3975     XC(G=0):  -3.0325     alpha+bet : -1.9520


 spin component 1

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -26.0660      1.00000
      2     -25.9397      1.00000
      3     -25.9077      1.00000
      4     -25.9069      1.00000
      5     -25.8878      1.00000
      6     -25.8843      1.00000
      7     -25.8674      1.00000
      8     -25.8682      1.00000
      9     -25.8627      1.00000
     10     -25.8345      1.00000
     11     -25.8084      1.00000
     12     -25.7729      1.00000
     13     -23.8528      1.00000
     14     -23.7415      1.00000
     15     -23.7234      1.00000
     16     -23.7109      1.00000
     17     -23.6994      1.00000
     18     -23.6709      1.00000
     19     -23.6509      1.00000
     20     -23.6512      1.00000
     21     -23.6501      1.00000
     22     -23.6356      1.00000
     23     -23.5886      1.00000
     24     -23.5660      1.00000
     25     -22.9553      1.00000
     26     -22.1288      1.00000
     27     -21.8956      1.00000
     28     -20.4388      1.00000
     29     -20.3343      1.00000
     30     -20.3104      1.00000
     31     -20.3055      1.00000
     32     -20.3040      1.00000
     33     -20.2714      1.00000
     34     -18.1239      1.00000
     35     -18.0100      1.00000
     36     -17.9929      1.00000
     37     -17.9849      1.00000
     38     -17.9756      1.00000
     39     -17.9525      1.00000
     40     -17.5192      1.00000
     41     -17.4179      1.00000
     42     -17.3929      1.00000
     43     -17.3883      1.00000
     44     -17.3853      1.00000
     45     -17.3559      1.00000
     46     -15.4165      1.00000
     47     -15.3317      1.00000
     48     -15.2979      1.00000
     49     -15.2835      1.00000
     50     -15.2552      1.00000
     51     -15.2241      1.00000
     52     -14.0127      1.00000
     53     -13.9108      1.00000
     54     -13.8898      1.00000
     55     -13.8860      1.00000
     56     -13.8772      1.00000
     57     -13.8493      1.00000
     58     -13.5457      1.00000
     59     -13.4123      1.00000
     60     -13.3658      1.00000
     61     -13.3289      1.00000
     62     -13.2619      1.00000
     63     -13.2202      1.00000
     64     -12.7114      1.00000
     65     -12.6342      1.00000
     66     -12.6048      1.00000
     67     -12.5778      1.00000
     68     -12.5500      1.00000
     69     -12.5205      1.00000
     70     -11.8755      1.00000
     71     -11.7872      1.00000
     72     -11.7613      1.00000
     73     -11.7485      1.00000
     74     -11.7000      1.00000
     75     -11.6873      1.00000
     76     -11.6673      1.00000
     77     -11.6125      1.00000
     78     -11.5963      1.00000
     79     -11.5621      1.00000
     80     -11.5443      1.00000
     81     -11.4679      1.00000
     82     -11.4602      1.00000
     83     -11.4071      1.00000
     84     -11.3813      1.00000
     85     -11.2782      1.00000
     86     -11.2487      1.00000
     87     -11.1028      1.00000
     88     -10.8781      1.00000
     89     -10.8395      1.00000
     90     -10.7761      1.00000
     91     -10.7573      1.00000
     92     -10.7323      1.00000
     93     -10.7153      1.00000
     94     -10.6602      1.00000
     95     -10.1737      1.00000
     96     -10.1280      1.00000
     97     -10.1041      1.00000
     98     -10.0933      1.00000
     99     -10.0670      1.00000
    100     -10.0568      1.00000
    101     -10.0369      1.00000
    102      -9.9798      1.00000
    103      -9.9669      1.00000
    104      -9.9352      1.00000
    105      -9.8952      1.00000
    106      -9.8826      1.00000
    107      -9.8615      1.00000
    108      -9.8513      1.00000
    109      -9.8365      1.00000
    110      -9.8132      1.00000
    111      -9.8025      1.00000
    112      -9.7996      1.00000
    113      -9.7683      1.00000
    114      -9.7551      1.00000
    115      -9.7486      1.00000
    116      -9.7343      1.00000
    117      -9.7201      1.00000
    118      -9.7143      1.00000
    119      -9.6992      1.00000
    120      -9.6904      1.00000
    121      -9.6754      1.00000
    122      -9.6418      1.00000
    123      -9.5555      1.00000
    124      -9.4602      1.00000
    125      -9.3631      1.00000
    126      -9.3361      1.00000
    127      -9.2510      1.00000
    128      -9.2213      1.00000
    129      -9.2090      1.00000
    130      -9.1782      1.00000
    131      -9.1548      1.00000
    132      -9.1352      1.00000
    133      -9.1274      1.00000
    134      -9.1186      1.00000
    135      -9.1005      1.00000
    136      -9.0910      1.00000
    137      -9.0796      1.00000
    138      -9.0642      1.00000
    139      -9.0249      1.00000
    140      -8.9968      1.00000
    141      -8.9693      1.00000
    142      -8.9404      1.00000
    143      -8.8399      1.00000
    144      -8.7787      1.00000
    145      -8.7689      1.00000
    146      -8.7307      1.00000
    147      -8.6585      1.00000
    148      -8.6291      1.00000
    149      -8.4915      1.00000
    150      -8.4745      1.00000
    151      -8.4662      1.00000
    152      -8.4419      1.00000
    153      -8.4114      1.00000
    154      -8.3416      1.00000
    155      -8.3142      1.00000
    156      -8.2521      1.00000
    157      -8.2422      1.00000
    158      -8.2249      1.00000
    159      -8.2031      1.00000
    160      -8.0997      1.00000
    161      -8.0528      1.00000
    162      -7.9765      1.00000
    163      -7.9381      1.00000
    164      -7.8837      1.00000
    165      -7.8316      1.00000
    166      -7.8081      1.00000
    167      -7.7993      1.00000
    168      -7.7890      1.00000
    169      -7.7392      1.00000
    170      -7.6736      1.00000
    171      -7.6501      1.00000
    172      -7.5618      1.00000
    173      -7.4388      1.00000
    174      -7.2140      1.00000
    175      -7.1994      1.00000
    176      -7.1264      1.00000
    177      -7.0855      1.00000
    178      -7.0538      1.00000
    179      -7.0442      1.00000
    180      -7.0228      1.00000
    181      -7.0102      1.00000
    182      -6.9962      1.00000
    183      -6.9251      1.00000
    184      -6.9046      1.00000
    185      -6.8018      1.00000
    186      -6.6457      1.00000
    187      -6.6341      1.00000
    188      -6.5544      1.00000
    189      -6.5346      1.00000
    190      -6.4842      1.00000
    191      -6.3565      1.00000
    192      -6.3185      1.00000
    193      -6.3006      1.00000
    194      -6.2821      1.00000
    195      -6.2754      1.00000
    196      -6.2476      1.00000
    197      -6.1465      1.00000
    198      -6.1184      1.00000
    199      -6.0716      1.00000
    200      -5.9507      1.00000
    201      -5.9094      1.00000
    202      -5.8964      1.00000
    203      -5.8557      1.00000
    204      -5.7915      1.00000
    205      -5.7626      1.00000
    206      -5.7542      1.00000
    207      -5.7183      1.00000
    208      -5.7121      1.00000
    209      -5.6787      1.00000
    210      -5.6650      1.00000
    211      -5.6394      1.00000
    212      -5.6140      1.00000
    213      -5.5657      1.00000
    214      -5.5280      1.00000
    215      -5.5040      1.00000
    216      -5.4581      1.00000
    217      -5.4275      1.00000
    218      -5.4056      1.00000
    219      -5.3886      1.00000
    220      -5.3805      1.00000
    221      -5.3622      1.00000
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    223      -5.3274      1.00000
    224      -5.3038      1.00000
    225      -5.2795      1.00000
    226      -5.2762      1.00000
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    230      -5.0065      1.00000
    231      -4.8220      1.00000
    232      -4.8164      1.00000
    233      -4.7026      1.00000
    234      -4.6946      1.00000
    235      -4.6345      1.00000
    236      -4.3356      1.00000
    237      -4.2579      1.00000
    238      -3.1330      0.00000
    239      -1.7277      0.00000
    240      -1.6576      0.00000
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    242      -1.5793      0.00000
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    245      -0.2621      0.00000
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    249      -0.1153      0.00000
    250      -0.1085      0.00000
    251      -0.0871      0.00000
    252      -0.0145      0.00000
    253       0.0642      0.00000
    254       0.0948      0.00000
    255       0.1027      0.00000
    256       0.2208      0.00000
    257       0.2838      0.00000
    258       0.3133      0.00000
    259       0.7625      0.00000
    260       0.8554      0.00000
    261       0.9486      0.00000
    262       1.0015      0.00000
    263       1.0729      0.00000
    264       1.1057      0.00000
    265       1.2025      0.00000
    266       1.3391      0.00000
    267       1.3961      0.00000
    268       1.4216      0.00000
    269       1.5327      0.00000
    270       1.5889      0.00000
    271       1.6132      0.00000
    272       1.6487      0.00000
    273       1.6961      0.00000
    274       1.7339      0.00000
    275       1.7543      0.00000
    276       1.7750      0.00000
    277       1.8705      0.00000
    278       1.8815      0.00000
    279       1.9470      0.00000
    280       1.9610      0.00000
    281       2.0141      0.00000
    282       2.0276      0.00000
    283       2.0345      0.00000
    284       2.0892      0.00000
    285       2.1234      0.00000
    286       2.1925      0.00000
    287       2.2077      0.00000
    288       2.2279      0.00000
    289       2.2496      0.00000
    290       2.3542      0.00000
    291       2.3672      0.00000
    292       2.4050      0.00000
    293       2.4468      0.00000
    294       2.4891      0.00000
    295       2.5293      0.00000
    296       2.5759      0.00000
    297       2.6065      0.00000
    298       2.6158      0.00000
    299       2.6518      0.00000
    300       2.7189      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -26.0660      1.00000
      2     -25.9397      1.00000
      3     -25.9076      1.00000
      4     -25.9070      1.00000
      5     -25.8878      1.00000
      6     -25.8843      1.00000
      7     -25.8673      1.00000
      8     -25.8684      1.00000
      9     -25.8627      1.00000
     10     -25.8345      1.00000
     11     -25.8084      1.00000
     12     -25.7729      1.00000
     13     -23.8528      1.00000
     14     -23.7415      1.00000
     15     -23.7234      1.00000
     16     -23.7109      1.00000
     17     -23.6994      1.00000
     18     -23.6709      1.00000
     19     -23.6509      1.00000
     20     -23.6512      1.00000
     21     -23.6501      1.00000
     22     -23.6356      1.00000
     23     -23.5886      1.00000
     24     -23.5660      1.00000
     25     -22.9553      1.00000
     26     -22.1288      1.00000
     27     -21.8956      1.00000
     28     -20.4388      1.00000
     29     -20.3343      1.00000
     30     -20.3104      1.00000
     31     -20.3051      1.00000
     32     -20.3044      1.00000
     33     -20.2714      1.00000
     34     -18.1236      1.00000
     35     -18.0101      1.00000
     36     -17.9919      1.00000
     37     -17.9848      1.00000
     38     -17.9765      1.00000
     39     -17.9531      1.00000
     40     -17.5192      1.00000
     41     -17.4179      1.00000
     42     -17.3929      1.00000
     43     -17.3883      1.00000
     44     -17.3853      1.00000
     45     -17.3559      1.00000
     46     -15.4061      1.00000
     47     -15.3355      1.00000
     48     -15.2937      1.00000
     49     -15.2797      1.00000
     50     -15.2694      1.00000
     51     -15.2264      1.00000
     52     -14.0130      1.00000
     53     -13.9116      1.00000
     54     -13.8888      1.00000
     55     -13.8870      1.00000
     56     -13.8782      1.00000
     57     -13.8502      1.00000
     58     -13.4912      1.00000
     59     -13.4358      1.00000
     60     -13.3663      1.00000
     61     -13.3190      1.00000
     62     -13.3031      1.00000
     63     -13.2253      1.00000
     64     -12.6976      1.00000
     65     -12.6247      1.00000
     66     -12.6118      1.00000
     67     -12.5730      1.00000
     68     -12.5583      1.00000
     69     -12.5233      1.00000
     70     -11.8857      1.00000
     71     -11.7904      1.00000
     72     -11.7711      1.00000
     73     -11.7354      1.00000
     74     -11.6795      1.00000
     75     -11.6734      1.00000
     76     -11.6631      1.00000
     77     -11.6211      1.00000
     78     -11.5900      1.00000
     79     -11.5743      1.00000
     80     -11.5444      1.00000
     81     -11.5099      1.00000
     82     -11.4663      1.00000
     83     -11.3773      1.00000
     84     -11.3570      1.00000
     85     -11.2780      1.00000
     86     -11.2632      1.00000
     87     -11.1072      1.00000
     88     -10.8783      1.00000
     89     -10.8393      1.00000
     90     -10.7747      1.00000
     91     -10.7570      1.00000
     92     -10.7321      1.00000
     93     -10.7165      1.00000
     94     -10.6601      1.00000
     95     -10.1742      1.00000
     96     -10.1302      1.00000
     97     -10.1030      1.00000
     98     -10.0936      1.00000
     99     -10.0679      1.00000
    100     -10.0564      1.00000
    101     -10.0332      1.00000
    102      -9.9824      1.00000
    103      -9.9756      1.00000
    104      -9.9356      1.00000
    105      -9.9009      1.00000
    106      -9.8756      1.00000
    107      -9.8673      1.00000
    108      -9.8337      1.00000
    109      -9.8265      1.00000
    110      -9.8142      1.00000
    111      -9.8040      1.00000
    112      -9.8013      1.00000
    113      -9.7662      1.00000
    114      -9.7607      1.00000
    115      -9.7483      1.00000
    116      -9.7424      1.00000
    117      -9.7300      1.00000
    118      -9.7127      1.00000
    119      -9.6950      1.00000
    120      -9.6868      1.00000
    121      -9.6676      1.00000
    122      -9.6401      1.00000
    123      -9.5584      1.00000
    124      -9.4572      1.00000
    125      -9.3685      1.00000
    126      -9.3559      1.00000
    127      -9.2555      1.00000
    128      -9.2248      1.00000
    129      -9.2070      1.00000
    130      -9.1917      1.00000
    131      -9.1496      1.00000
    132      -9.1250      1.00000
    133      -9.1181      1.00000
    134      -9.1065      1.00000
    135      -9.0999      1.00000
    136      -9.0867      1.00000
    137      -9.0827      1.00000
    138      -9.0607      1.00000
    139      -9.0304      1.00000
    140      -8.9968      1.00000
    141      -8.9657      1.00000
    142      -8.9369      1.00000
    143      -8.8372      1.00000
    144      -8.7713      1.00000
    145      -8.7650      1.00000
    146      -8.7253      1.00000
    147      -8.6631      1.00000
    148      -8.6329      1.00000
    149      -8.4929      1.00000
    150      -8.4711      1.00000
    151      -8.4579      1.00000
    152      -8.4518      1.00000
    153      -8.4146      1.00000
    154      -8.3409      1.00000
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    157      -8.2451      1.00000
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    180      -7.0238      1.00000
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    182      -6.9909      1.00000
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    184      -6.9031      1.00000
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    186      -6.6453      1.00000
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    192      -6.3191      1.00000
    193      -6.3010      1.00000
    194      -6.2789      1.00000
    195      -6.2783      1.00000
    196      -6.2473      1.00000
    197      -6.1449      1.00000
    198      -6.1202      1.00000
    199      -6.0719      1.00000
    200      -5.9461      1.00000
    201      -5.9057      1.00000
    202      -5.8973      1.00000
    203      -5.8416      1.00000
    204      -5.8067      1.00000
    205      -5.7625      1.00000
    206      -5.7437      1.00000
    207      -5.7300      1.00000
    208      -5.7133      1.00000
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    210      -5.6562      1.00000
    211      -5.6463      1.00000
    212      -5.6076      1.00000
    213      -5.5920      1.00000
    214      -5.5285      1.00000
    215      -5.5044      1.00000
    216      -5.4561      1.00000
    217      -5.4263      1.00000
    218      -5.4052      1.00000
    219      -5.3877      1.00000
    220      -5.3760      1.00000
    221      -5.3615      1.00000
    222      -5.3537      1.00000
    223      -5.3246      1.00000
    224      -5.3036      1.00000
    225      -5.2793      1.00000
    226      -5.2760      1.00000
    227      -5.2739      1.00000
    228      -5.2294      1.00000
    229      -5.0325      1.00000
    230      -5.0064      1.00000
    231      -4.8219      1.00000
    232      -4.8163      1.00000
    233      -4.7025      1.00000
    234      -4.6944      1.00000
    235      -4.6346      1.00000
    236      -4.3351      1.00000
    237      -4.2584      1.00000
    238      -3.1330      0.00000
    239      -1.7176      0.00000
    240      -1.6630      0.00000
    241      -1.6080      0.00000
    242      -1.5787      0.00000
    243      -1.5777      0.00000
    244      -1.5191      0.00000
    245      -0.2618      0.00000
    246      -0.2441      0.00000
    247      -0.1425      0.00000
    248      -0.1341      0.00000
    249      -0.1161      0.00000
    250      -0.1069      0.00000
    251      -0.0891      0.00000
    252       0.0180      0.00000
    253       0.0534      0.00000
    254       0.0956      0.00000
    255       0.1699      0.00000
    256       0.2024      0.00000
    257       0.2372      0.00000
    258       0.2896      0.00000
    259       0.7303      0.00000
    260       0.8439      0.00000
    261       0.8834      0.00000
    262       0.9597      0.00000
    263       1.0900      0.00000
    264       1.1691      0.00000
    265       1.2614      0.00000
    266       1.3126      0.00000
    267       1.4452      0.00000
    268       1.4996      0.00000
    269       1.5791      0.00000
    270       1.6081      0.00000
    271       1.6424      0.00000
    272       1.6912      0.00000
    273       1.7413      0.00000
    274       1.7780      0.00000
    275       1.7972      0.00000
    276       1.8259      0.00000
    277       1.8567      0.00000
    278       1.8948      0.00000
    279       1.9139      0.00000
    280       1.9472      0.00000
    281       1.9507      0.00000
    282       1.9619      0.00000
    283       2.0013      0.00000
    284       2.0444      0.00000
    285       2.0821      0.00000
    286       2.0955      0.00000
    287       2.1547      0.00000
    288       2.1614      0.00000
    289       2.2046      0.00000
    290       2.2181      0.00000
    291       2.3402      0.00000
    292       2.3891      0.00000
    293       2.4057      0.00000
    294       2.4170      0.00000
    295       2.4456      0.00000
    296       2.5115      0.00000
    297       2.5350      0.00000
    298       2.5831      0.00000
    299       2.6120      0.00000
    300       2.7234      0.00000

 k-point     3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -26.0660      1.00000
      2     -25.9397      1.00000
      3     -25.9077      1.00000
      4     -25.9069      1.00000
      5     -25.8878      1.00000
      6     -25.8843      1.00000
      7     -25.8674      1.00000
      8     -25.8683      1.00000
      9     -25.8627      1.00000
     10     -25.8345      1.00000
     11     -25.8084      1.00000
     12     -25.7729      1.00000
     13     -23.8528      1.00000
     14     -23.7415      1.00000
     15     -23.7234      1.00000
     16     -23.7109      1.00000
     17     -23.6994      1.00000
     18     -23.6709      1.00000
     19     -23.6510      1.00000
     20     -23.6512      1.00000
     21     -23.6501      1.00000
     22     -23.6356      1.00000
     23     -23.5886      1.00000
     24     -23.5660      1.00000
     25     -22.9553      1.00000
     26     -22.1288      1.00000
     27     -21.8956      1.00000
     28     -20.4388      1.00000
     29     -20.3343      1.00000
     30     -20.3104      1.00000
     31     -20.3055      1.00000
     32     -20.3040      1.00000
     33     -20.2714      1.00000
     34     -18.1237      1.00000
     35     -18.0094      1.00000
     36     -17.9922      1.00000
     37     -17.9856      1.00000
     38     -17.9754      1.00000
     39     -17.9536      1.00000
     40     -17.5192      1.00000
     41     -17.4179      1.00000
     42     -17.3929      1.00000
     43     -17.3883      1.00000
     44     -17.3853      1.00000
     45     -17.3559      1.00000
     46     -15.4095      1.00000
     47     -15.3296      1.00000
     48     -15.2946      1.00000
     49     -15.2862      1.00000
     50     -15.2565      1.00000
     51     -15.2344      1.00000
     52     -14.0128      1.00000
     53     -13.9114      1.00000
     54     -13.8904      1.00000
     55     -13.8862      1.00000
     56     -13.8770      1.00000
     57     -13.8513      1.00000
     58     -13.4996      1.00000
     59     -13.4299      1.00000
     60     -13.3594      1.00000
     61     -13.3292      1.00000
     62     -13.2744      1.00000
     63     -13.2487      1.00000
     64     -12.6997      1.00000
     65     -12.6296      1.00000
     66     -12.5963      1.00000
     67     -12.5815      1.00000
     68     -12.5519      1.00000
     69     -12.5288      1.00000
     70     -11.8862      1.00000
     71     -11.7880      1.00000
     72     -11.7670      1.00000
     73     -11.7165      1.00000
     74     -11.7100      1.00000
     75     -11.6754      1.00000
     76     -11.6591      1.00000
     77     -11.6154      1.00000
     78     -11.6022      1.00000
     79     -11.5764      1.00000
     80     -11.5514      1.00000
     81     -11.4968      1.00000
     82     -11.4661      1.00000
     83     -11.3758      1.00000
     84     -11.3270      1.00000
     85     -11.3005      1.00000
     86     -11.2554      1.00000
     87     -11.1239      1.00000
     88     -10.8766      1.00000
     89     -10.8369      1.00000
     90     -10.7702      1.00000
     91     -10.7550      1.00000
     92     -10.7327      1.00000
     93     -10.7149      1.00000
     94     -10.6674      1.00000
     95     -10.1727      1.00000
     96     -10.1265      1.00000
     97     -10.1044      1.00000
     98     -10.0953      1.00000
     99     -10.0756      1.00000
    100     -10.0514      1.00000
    101     -10.0373      1.00000
    102      -9.9803      1.00000
    103      -9.9675      1.00000
    104      -9.9380      1.00000
    105      -9.8962      1.00000
    106      -9.8812      1.00000
    107      -9.8610      1.00000
    108      -9.8481      1.00000
    109      -9.8339      1.00000
    110      -9.8160      1.00000
    111      -9.7985      1.00000
    112      -9.7887      1.00000
    113      -9.7687      1.00000
    114      -9.7635      1.00000
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    120      -9.6911      1.00000
    121      -9.6726      1.00000
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    123      -9.5741      1.00000
    124      -9.4508      1.00000
    125      -9.3614      1.00000
    126      -9.3484      1.00000
    127      -9.2743      1.00000
    128      -9.2230      1.00000
    129      -9.2112      1.00000
    130      -9.1781      1.00000
    131      -9.1532      1.00000
    132      -9.1318      1.00000
    133      -9.1179      1.00000
    134      -9.1076      1.00000
    135      -9.1007      1.00000
    136      -9.0810      1.00000
    137      -9.0758      1.00000
    138      -9.0576      1.00000
    139      -9.0394      1.00000
    140      -8.9968      1.00000
    141      -8.9640      1.00000
    142      -8.9404      1.00000
    143      -8.8187      1.00000
    144      -8.7824      1.00000
    145      -8.7652      1.00000
    146      -8.7406      1.00000
    147      -8.6672      1.00000
    148      -8.6293      1.00000
    149      -8.4921      1.00000
    150      -8.4791      1.00000
    151      -8.4624      1.00000
    152      -8.4346      1.00000
    153      -8.4037      1.00000
    154      -8.3605      1.00000
    155      -8.3166      1.00000
    156      -8.2718      1.00000
    157      -8.2404      1.00000
    158      -8.2307      1.00000
    159      -8.2106      1.00000
    160      -8.0988      1.00000
    161      -8.0554      1.00000
    162      -7.9645      1.00000
    163      -7.8930      1.00000
    164      -7.8637      1.00000
    165      -7.8472      1.00000
    166      -7.8170      1.00000
    167      -7.8075      1.00000
    168      -7.7764      1.00000
    169      -7.7387      1.00000
    170      -7.6871      1.00000
    171      -7.6599      1.00000
    172      -7.5687      1.00000
    173      -7.4336      1.00000
    174      -7.2138      1.00000
    175      -7.2004      1.00000
    176      -7.1191      1.00000
    177      -7.0835      1.00000
    178      -7.0712      1.00000
    179      -7.0431      1.00000
    180      -7.0250      1.00000
    181      -7.0118      1.00000
    182      -6.9828      1.00000
    183      -6.9260      1.00000
    184      -6.9050      1.00000
    185      -6.8018      1.00000
    186      -6.6463      1.00000
    187      -6.6329      1.00000
    188      -6.5533      1.00000
    189      -6.5356      1.00000
    190      -6.4843      1.00000
    191      -6.3562      1.00000
    192      -6.3187      1.00000
    193      -6.3008      1.00000
    194      -6.2793      1.00000
    195      -6.2792      1.00000
    196      -6.2469      1.00000
    197      -6.1448      1.00000
    198      -6.1198      1.00000
    199      -6.0717      1.00000
    200      -5.9499      1.00000
    201      -5.9058      1.00000
    202      -5.9012      1.00000
    203      -5.8380      1.00000
    204      -5.8058      1.00000
    205      -5.7583      1.00000
    206      -5.7453      1.00000
    207      -5.7243      1.00000
    208      -5.7183      1.00000
    209      -5.6853      1.00000
    210      -5.6578      1.00000
    211      -5.6432      1.00000
    212      -5.5972      1.00000
    213      -5.5877      1.00000
    214      -5.5245      1.00000
    215      -5.5161      1.00000
    216      -5.4520      1.00000
    217      -5.4226      1.00000
    218      -5.4106      1.00000
    219      -5.3940      1.00000
    220      -5.3754      1.00000
    221      -5.3600      1.00000
    222      -5.3546      1.00000
    223      -5.3277      1.00000
    224      -5.3032      1.00000
    225      -5.2793      1.00000
    226      -5.2768      1.00000
    227      -5.2745      1.00000
    228      -5.2294      1.00000
    229      -5.0278      1.00000
    230      -5.0063      1.00000
    231      -4.8220      1.00000
    232      -4.8164      1.00000
    233      -4.7024      1.00000
    234      -4.6957      1.00000
    235      -4.6345      1.00000
    236      -4.3349      1.00000
    237      -4.2585      1.00000
    238      -3.1332      0.00000
    239      -1.7224      0.00000
    240      -1.6401      0.00000
    241      -1.6317      0.00000
    242      -1.5984      0.00000
    243      -1.5514      0.00000
    244      -1.5186      0.00000
    245      -0.2620      0.00000
    246      -0.2445      0.00000
    247      -0.1414      0.00000
    248      -0.1350      0.00000
    249      -0.1158      0.00000
    250      -0.1067      0.00000
    251      -0.0897      0.00000
    252      -0.0056      0.00000
    253       0.0813      0.00000
    254       0.1210      0.00000
    255       0.1268      0.00000
    256       0.1862      0.00000
    257       0.2545      0.00000
    258       0.3011      0.00000
    259       0.7320      0.00000
    260       0.8392      0.00000
    261       0.8799      0.00000
    262       0.9554      0.00000
    263       1.1306      0.00000
    264       1.1927      0.00000
    265       1.2644      0.00000
    266       1.3040      0.00000
    267       1.3997      0.00000
    268       1.4853      0.00000
    269       1.5415      0.00000
    270       1.5928      0.00000
    271       1.6264      0.00000
    272       1.7056      0.00000
    273       1.7376      0.00000
    274       1.7725      0.00000
    275       1.7867      0.00000
    276       1.8563      0.00000
    277       1.8743      0.00000
    278       1.8976      0.00000
    279       1.9337      0.00000
    280       1.9420      0.00000
    281       1.9684      0.00000
    282       1.9747      0.00000
    283       1.9974      0.00000
    284       2.0469      0.00000
    285       2.0813      0.00000
    286       2.0966      0.00000
    287       2.1266      0.00000
    288       2.1985      0.00000
    289       2.2225      0.00000
    290       2.2651      0.00000
    291       2.3284      0.00000
    292       2.3523      0.00000
    293       2.3896      0.00000
    294       2.4366      0.00000
    295       2.4694      0.00000
    296       2.4965      0.00000
    297       2.5296      0.00000
    298       2.5913      0.00000
    299       2.6454      0.00000
    300       2.7166      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -26.0660      1.00000
      2     -25.9397      1.00000
      3     -25.9077      1.00000
      4     -25.9070      1.00000
      5     -25.8878      1.00000
      6     -25.8843      1.00000
      7     -25.8673      1.00000
      8     -25.8684      1.00000
      9     -25.8627      1.00000
     10     -25.8345      1.00000
     11     -25.8084      1.00000
     12     -25.7729      1.00000
     13     -23.8528      1.00000
     14     -23.7415      1.00000
     15     -23.7234      1.00000
     16     -23.7109      1.00000
     17     -23.6994      1.00000
     18     -23.6709      1.00000
     19     -23.6510      1.00000
     20     -23.6512      1.00000
     21     -23.6501      1.00000
     22     -23.6356      1.00000
     23     -23.5886      1.00000
     24     -23.5660      1.00000
     25     -22.9553      1.00000
     26     -22.1288      1.00000
     27     -21.8956      1.00000
     28     -20.4388      1.00000
     29     -20.3343      1.00000
     30     -20.3104      1.00000
     31     -20.3051      1.00000
     32     -20.3044      1.00000
     33     -20.2714      1.00000
     34     -18.1238      1.00000
     35     -18.0091      1.00000
     36     -17.9914      1.00000
     37     -17.9862      1.00000
     38     -17.9767      1.00000
     39     -17.9528      1.00000
     40     -17.5192      1.00000
     41     -17.4178      1.00000
     42     -17.3929      1.00000
     43     -17.3883      1.00000
     44     -17.3853      1.00000
     45     -17.3559      1.00000
     46     -15.4106      1.00000
     47     -15.3188      1.00000
     48     -15.3042      1.00000
     49     -15.2837      1.00000
     50     -15.2664      1.00000
     51     -15.2273      1.00000
     52     -14.0129      1.00000
     53     -13.9106      1.00000
     54     -13.8886      1.00000
     55     -13.8882      1.00000
     56     -13.8787      1.00000
     57     -13.8504      1.00000
     58     -13.4991      1.00000
     59     -13.4106      1.00000
     60     -13.3719      1.00000
     61     -13.3402      1.00000
     62     -13.2930      1.00000
     63     -13.2264      1.00000
     64     -12.7008      1.00000
     65     -12.6195      1.00000
     66     -12.5957      1.00000
     67     -12.5917      1.00000
     68     -12.5564      1.00000
     69     -12.5236      1.00000
     70     -11.8810      1.00000
     71     -11.7930      1.00000
     72     -11.7755      1.00000
     73     -11.7158      1.00000
     74     -11.7051      1.00000
     75     -11.6704      1.00000
     76     -11.6619      1.00000
     77     -11.6177      1.00000
     78     -11.5951      1.00000
     79     -11.5858      1.00000
     80     -11.5487      1.00000
     81     -11.4909      1.00000
     82     -11.4642      1.00000
     83     -11.3758      1.00000
     84     -11.3392      1.00000
     85     -11.2909      1.00000
     86     -11.2601      1.00000
     87     -11.1225      1.00000
     88     -10.8766      1.00000
     89     -10.8365      1.00000
     90     -10.7691      1.00000
     91     -10.7547      1.00000
     92     -10.7328      1.00000
     93     -10.7158      1.00000
     94     -10.6672      1.00000
     95     -10.1759      1.00000
     96     -10.1247      1.00000
     97     -10.1040      1.00000
     98     -10.0953      1.00000
     99     -10.0706      1.00000
    100     -10.0527      1.00000
    101     -10.0387      1.00000
    102      -9.9824      1.00000
    103      -9.9734      1.00000
    104      -9.9387      1.00000
    105      -9.8976      1.00000
    106      -9.8754      1.00000
    107      -9.8636      1.00000
    108      -9.8434      1.00000
    109      -9.8251      1.00000
    110      -9.8137      1.00000
    111      -9.7992      1.00000
    112      -9.7894      1.00000
    113      -9.7720      1.00000
    114      -9.7648      1.00000
    115      -9.7513      1.00000
    116      -9.7400      1.00000
    117      -9.7267      1.00000
    118      -9.7141      1.00000
    119      -9.6939      1.00000
    120      -9.6850      1.00000
    121      -9.6674      1.00000
    122      -9.6361      1.00000
    123      -9.5729      1.00000
    124      -9.4562      1.00000
    125      -9.3626      1.00000
    126      -9.3542      1.00000
    127      -9.2684      1.00000
    128      -9.2227      1.00000
    129      -9.2031      1.00000
    130      -9.1797      1.00000
    131      -9.1488      1.00000
    132      -9.1335      1.00000
    133      -9.1190      1.00000
    134      -9.1130      1.00000
    135      -9.1001      1.00000
    136      -9.0821      1.00000
    137      -9.0716      1.00000
    138      -9.0582      1.00000
    139      -9.0405      1.00000
    140      -8.9906      1.00000
    141      -8.9641      1.00000
    142      -8.9463      1.00000
    143      -8.8308      1.00000
    144      -8.7781      1.00000
    145      -8.7641      1.00000
    146      -8.7353      1.00000
    147      -8.6633      1.00000
    148      -8.6343      1.00000
    149      -8.4959      1.00000
    150      -8.4723      1.00000
    151      -8.4604      1.00000
    152      -8.4460      1.00000
    153      -8.4005      1.00000
    154      -8.3589      1.00000
    155      -8.3239      1.00000
    156      -8.2638      1.00000
    157      -8.2434      1.00000
    158      -8.2272      1.00000
    159      -8.2068      1.00000
    160      -8.0995      1.00000
    161      -8.0515      1.00000
    162      -7.9505      1.00000
    163      -7.9030      1.00000
    164      -7.8682      1.00000
    165      -7.8410      1.00000
    166      -7.8308      1.00000
    167      -7.7978      1.00000
    168      -7.7880      1.00000
    169      -7.7379      1.00000
    170      -7.6915      1.00000
    171      -7.6620      1.00000
    172      -7.5607      1.00000
    173      -7.4318      1.00000
    174      -7.2158      1.00000
    175      -7.2009      1.00000
    176      -7.1197      1.00000
    177      -7.0804      1.00000
    178      -7.0656      1.00000
    179      -7.0440      1.00000
    180      -7.0263      1.00000
    181      -7.0129      1.00000
    182      -6.9826      1.00000
    183      -6.9259      1.00000
    184      -6.9065      1.00000
    185      -6.8019      1.00000
    186      -6.6456      1.00000
    187      -6.6344      1.00000
    188      -6.5541      1.00000
    189      -6.5347      1.00000
    190      -6.4840      1.00000
    191      -6.3561      1.00000
    192      -6.3187      1.00000
    193      -6.3010      1.00000
    194      -6.2810      1.00000
    195      -6.2776      1.00000
    196      -6.2463      1.00000
    197      -6.1446      1.00000
    198      -6.1209      1.00000
    199      -6.0713      1.00000
    200      -5.9475      1.00000
    201      -5.9070      1.00000
    202      -5.8995      1.00000
    203      -5.8408      1.00000
    204      -5.8065      1.00000
    205      -5.7533      1.00000
    206      -5.7448      1.00000
    207      -5.7333      1.00000
    208      -5.7130      1.00000
    209      -5.6879      1.00000
    210      -5.6614      1.00000
    211      -5.6418      1.00000
    212      -5.6102      1.00000
    213      -5.5719      1.00000
    214      -5.5261      1.00000
    215      -5.5153      1.00000
    216      -5.4473      1.00000
    217      -5.4268      1.00000
    218      -5.4099      1.00000
    219      -5.3903      1.00000
    220      -5.3788      1.00000
    221      -5.3586      1.00000
    222      -5.3522      1.00000
    223      -5.3300      1.00000
    224      -5.3035      1.00000
    225      -5.2788      1.00000
    226      -5.2764      1.00000
    227      -5.2745      1.00000
    228      -5.2309      1.00000
    229      -5.0279      1.00000
    230      -5.0061      1.00000
    231      -4.8221      1.00000
    232      -4.8163      1.00000
    233      -4.7026      1.00000
    234      -4.6959      1.00000
    235      -4.6343      1.00000
    236      -4.3349      1.00000
    237      -4.2584      1.00000
    238      -3.1332      0.00000
    239      -1.7264      0.00000
    240      -1.6390      0.00000
    241      -1.6146      0.00000
    242      -1.5978      0.00000
    243      -1.5811      0.00000
    244      -1.5034      0.00000
    245      -0.2620      0.00000
    246      -0.2439      0.00000
    247      -0.1416      0.00000
    248      -0.1335      0.00000
    249      -0.1158      0.00000
    250      -0.1097      0.00000
    251      -0.0880      0.00000
    252      -0.0089      0.00000
    253       0.0791      0.00000
    254       0.1290      0.00000
    255       0.1549      0.00000
    256       0.1682      0.00000
    257       0.2204      0.00000
    258       0.3198      0.00000
    259       0.7373      0.00000
    260       0.8444      0.00000
    261       0.8738      0.00000
    262       0.9565      0.00000
    263       1.1172      0.00000
    264       1.1674      0.00000
    265       1.2841      0.00000
    266       1.3119      0.00000
    267       1.4113      0.00000
    268       1.4792      0.00000
    269       1.5630      0.00000
    270       1.6026      0.00000
    271       1.6165      0.00000
    272       1.7088      0.00000
    273       1.7214      0.00000
    274       1.7791      0.00000
    275       1.8022      0.00000
    276       1.8480      0.00000
    277       1.8685      0.00000
    278       1.9041      0.00000
    279       1.9322      0.00000
    280       1.9415      0.00000
    281       1.9650      0.00000
    282       1.9742      0.00000
    283       2.0015      0.00000
    284       2.0421      0.00000
    285       2.0543      0.00000
    286       2.0855      0.00000
    287       2.1254      0.00000
    288       2.1962      0.00000
    289       2.2161      0.00000
    290       2.2475      0.00000
    291       2.3432      0.00000
    292       2.3641      0.00000
    293       2.3931      0.00000
    294       2.4498      0.00000
    295       2.4685      0.00000
    296       2.5160      0.00000
    297       2.5361      0.00000
    298       2.5765      0.00000
    299       2.6815      0.00000
    300       2.7207      0.00000

 spin component 2

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -26.0715      1.00000
      2     -25.9151      1.00000
      3     -25.8919      1.00000
      4     -25.8822      1.00000
      5     -25.8809      1.00000
      6     -25.8689      1.00000
      7     -25.8625      1.00000
      8     -25.8398      1.00000
      9     -25.8307      1.00000
     10     -25.8197      1.00000
     11     -25.8051      1.00000
     12     -25.7769      1.00000
     13     -23.8544      1.00000
     14     -23.7087      1.00000
     15     -23.7048      1.00000
     16     -23.6942      1.00000
     17     -23.6726      1.00000
     18     -23.6506      1.00000
     19     -23.6455      1.00000
     20     -23.6313      1.00000
     21     -23.6189      1.00000
     22     -23.5980      1.00000
     23     -23.5855      1.00000
     24     -23.5659      1.00000
     25     -22.7410      1.00000
     26     -21.9448      1.00000
     27     -21.6662      1.00000
     28     -20.4379      1.00000
     29     -20.3340      1.00000
     30     -20.3099      1.00000
     31     -20.3044      1.00000
     32     -20.3027      1.00000
     33     -20.2701      1.00000
     34     -18.1203      1.00000
     35     -18.0090      1.00000
     36     -17.9876      1.00000
     37     -17.9837      1.00000
     38     -17.9744      1.00000
     39     -17.9481      1.00000
     40     -17.5197      1.00000
     41     -17.4178      1.00000
     42     -17.3928      1.00000
     43     -17.3882      1.00000
     44     -17.3852      1.00000
     45     -17.3561      1.00000
     46     -15.4074      1.00000
     47     -15.3271      1.00000
     48     -15.2909      1.00000
     49     -15.2799      1.00000
     50     -15.2494      1.00000
     51     -15.2131      1.00000
     52     -14.0098      1.00000
     53     -13.9104      1.00000
     54     -13.8874      1.00000
     55     -13.8839      1.00000
     56     -13.8765      1.00000
     57     -13.8458      1.00000
     58     -13.5285      1.00000
     59     -13.3935      1.00000
     60     -13.3502      1.00000
     61     -13.3214      1.00000
     62     -13.2498      1.00000
     63     -13.1984      1.00000
     64     -12.7007      1.00000
     65     -12.6257      1.00000
     66     -12.5966      1.00000
     67     -12.5753      1.00000
     68     -12.5462      1.00000
     69     -12.5118      1.00000
     70     -11.8424      1.00000
     71     -11.7728      1.00000
     72     -11.7512      1.00000
     73     -11.7385      1.00000
     74     -11.6883      1.00000
     75     -11.6722      1.00000
     76     -11.6395      1.00000
     77     -11.5951      1.00000
     78     -11.5872      1.00000
     79     -11.5442      1.00000
     80     -11.5136      1.00000
     81     -11.4454      1.00000
     82     -11.4015      1.00000
     83     -11.3656      1.00000
     84     -11.3149      1.00000
     85     -11.2711      1.00000
     86     -11.1612      1.00000
     87     -11.0218      1.00000
     88     -10.8235      1.00000
     89     -10.7847      1.00000
     90     -10.7534      1.00000
     91     -10.7387      1.00000
     92     -10.7260      1.00000
     93     -10.7100      1.00000
     94     -10.6245      1.00000
     95     -10.1628      1.00000
     96     -10.1257      1.00000
     97     -10.0688      1.00000
     98     -10.0660      1.00000
     99     -10.0419      1.00000
    100     -10.0271      1.00000
    101     -10.0202      1.00000
    102      -9.9578      1.00000
    103      -9.9288      1.00000
    104      -9.9056      1.00000
    105      -9.8811      1.00000
    106      -9.8677      1.00000
    107      -9.8477      1.00000
    108      -9.8313      1.00000
    109      -9.8124      1.00000
    110      -9.8006      1.00000
    111      -9.7902      1.00000
    112      -9.7822      1.00000
    113      -9.7505      1.00000
    114      -9.7446      1.00000
    115      -9.7314      1.00000
    116      -9.7166      1.00000
    117      -9.7144      1.00000
    118      -9.7001      1.00000
    119      -9.6929      1.00000
    120      -9.6771      1.00000
    121      -9.6265      1.00000
    122      -9.5721      1.00000
    123      -9.4408      1.00000
    124      -9.4133      1.00000
    125      -9.3521      1.00000
    126      -9.3193      1.00000
    127      -9.2405      1.00000
    128      -9.2178      1.00000
    129      -9.2039      1.00000
    130      -9.1675      1.00000
    131      -9.1499      1.00000
    132      -9.1294      1.00000
    133      -9.1220      1.00000
    134      -9.1166      1.00000
    135      -9.0992      1.00000
    136      -9.0870      1.00000
    137      -9.0763      1.00000
    138      -9.0620      1.00000
    139      -9.0186      1.00000
    140      -8.9896      1.00000
    141      -8.9602      1.00000
    142      -8.9206      1.00000
    143      -8.7877      1.00000
    144      -8.7636      1.00000
    145      -8.7589      1.00000
    146      -8.7066      1.00000
    147      -8.6456      1.00000
    148      -8.6220      1.00000
    149      -8.4646      1.00000
    150      -8.4446      1.00000
    151      -8.4319      1.00000
    152      -8.3894      1.00000
    153      -8.3709      1.00000
    154      -8.3040      1.00000
    155      -8.2787      1.00000
    156      -8.2400      1.00000
    157      -8.2217      1.00000
    158      -8.2081      1.00000
    159      -8.1928      1.00000
    160      -8.0928      1.00000
    161      -8.0042      1.00000
    162      -7.8746      1.00000
    163      -7.8565      1.00000
    164      -7.8354      1.00000
    165      -7.8045      1.00000
    166      -7.7890      1.00000
    167      -7.6539      1.00000
    168      -7.6277      1.00000
    169      -7.6169      1.00000
    170      -7.5249      1.00000
    171      -7.5048      1.00000
    172      -7.4711      1.00000
    173      -7.2646      1.00000
    174      -7.1717      1.00000
    175      -7.0543      1.00000
    176      -7.0434      1.00000
    177      -7.0261      1.00000
    178      -7.0156      1.00000
    179      -7.0095      1.00000
    180      -6.8918      1.00000
    181      -6.8397      1.00000
    182      -6.8050      1.00000
    183      -6.6177      1.00000
    184      -6.6043      1.00000
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    186      -6.4804      1.00000
    187      -6.4652      1.00000
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    190      -6.2747      1.00000
    191      -6.2492      1.00000
    192      -6.1610      1.00000
    193      -6.1374      1.00000
    194      -6.1125      1.00000
    195      -6.1025      1.00000
    196      -6.0853      1.00000
    197      -6.0598      1.00000
    198      -6.0394      1.00000
    199      -5.9603      1.00000
    200      -5.8624      1.00000
    201      -5.8059      1.00000
    202      -5.7925      1.00000
    203      -5.7864      1.00000
    204      -5.7522      1.00000
    205      -5.7104      1.00000
    206      -5.6928      1.00000
    207      -5.6691      1.00000
    208      -5.6505      1.00000
    209      -5.6226      1.00000
    210      -5.6051      1.00000
    211      -5.5484      1.00000
    212      -5.5172      1.00000
    213      -5.5086      1.00000
    214      -5.5042      1.00000
    215      -5.4802      1.00000
    216      -5.4219      1.00000
    217      -5.4057      1.00000
    218      -5.3801      1.00000
    219      -5.3652      1.00000
    220      -5.3558      1.00000
    221      -5.3355      1.00000
    222      -5.3294      1.00000
    223      -5.3035      1.00000
    224      -5.2792      1.00000
    225      -5.2765      1.00000
    226      -5.2744      1.00000
    227      -5.2398      1.00000
    228      -5.1705      1.00000
    229      -4.1940      1.00000
    230      -3.8314      1.00000
    231      -3.4262      0.99977
    232      -3.4188      0.99236
    233      -3.3792      0.00714
    234      -2.6112      0.00000
    235      -2.2997      0.00000
    236      -2.2538      0.00000
    237      -2.1737      0.00000
    238      -1.9718      0.00000
    239      -1.6557      0.00000
    240      -1.6363      0.00000
    241      -1.5930      0.00000
    242      -1.5709      0.00000
    243      -1.5209      0.00000
    244      -1.4131      0.00000
    245      -0.2633      0.00000
    246      -0.1904      0.00000
    247      -0.1423      0.00000
    248      -0.1356      0.00000
    249      -0.1154      0.00000
    250      -0.1087      0.00000
    251      -0.0880      0.00000
    252       0.0169      0.00000
    253       0.0743      0.00000
    254       0.1244      0.00000
    255       0.1420      0.00000
    256       0.2281      0.00000
    257       0.2908      0.00000
    258       0.3295      0.00000
    259       0.7772      0.00000
    260       0.8634      0.00000
    261       0.9537      0.00000
    262       1.0238      0.00000
    263       1.0914      0.00000
    264       1.1135      0.00000
    265       1.2132      0.00000
    266       1.3457      0.00000
    267       1.3994      0.00000
    268       1.4270      0.00000
    269       1.5470      0.00000
    270       1.5969      0.00000
    271       1.6185      0.00000
    272       1.6570      0.00000
    273       1.7078      0.00000
    274       1.7422      0.00000
    275       1.7632      0.00000
    276       1.7856      0.00000
    277       1.8761      0.00000
    278       1.8966      0.00000
    279       1.9535      0.00000
    280       1.9689      0.00000
    281       2.0222      0.00000
    282       2.0312      0.00000
    283       2.0410      0.00000
    284       2.0999      0.00000
    285       2.1353      0.00000
    286       2.1979      0.00000
    287       2.2160      0.00000
    288       2.2430      0.00000
    289       2.2742      0.00000
    290       2.3709      0.00000
    291       2.3878      0.00000
    292       2.4147      0.00000
    293       2.4623      0.00000
    294       2.5054      0.00000
    295       2.5391      0.00000
    296       2.5846      0.00000
    297       2.6232      0.00000
    298       2.6364      0.00000
    299       2.6486      0.00000
    300       2.6983      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -26.0715      1.00000
      2     -25.9151      1.00000
      3     -25.8919      1.00000
      4     -25.8822      1.00000
      5     -25.8809      1.00000
      6     -25.8689      1.00000
      7     -25.8625      1.00000
      8     -25.8398      1.00000
      9     -25.8307      1.00000
     10     -25.8197      1.00000
     11     -25.8051      1.00000
     12     -25.7769      1.00000
     13     -23.8544      1.00000
     14     -23.7088      1.00000
     15     -23.7047      1.00000
     16     -23.6942      1.00000
     17     -23.6726      1.00000
     18     -23.6506      1.00000
     19     -23.6455      1.00000
     20     -23.6313      1.00000
     21     -23.6189      1.00000
     22     -23.5980      1.00000
     23     -23.5855      1.00000
     24     -23.5659      1.00000
     25     -22.7410      1.00000
     26     -21.9449      1.00000
     27     -21.6662      1.00000
     28     -20.4379      1.00000
     29     -20.3340      1.00000
     30     -20.3099      1.00000
     31     -20.3041      1.00000
     32     -20.3030      1.00000
     33     -20.2701      1.00000
     34     -18.1200      1.00000
     35     -18.0092      1.00000
     36     -17.9861      1.00000
     37     -17.9836      1.00000
     38     -17.9758      1.00000
     39     -17.9486      1.00000
     40     -17.5197      1.00000
     41     -17.4178      1.00000
     42     -17.3928      1.00000
     43     -17.3882      1.00000
     44     -17.3852      1.00000
     45     -17.3561      1.00000
     46     -15.3961      1.00000
     47     -15.3330      1.00000
     48     -15.2845      1.00000
     49     -15.2741      1.00000
     50     -15.2671      1.00000
     51     -15.2151      1.00000
     52     -14.0101      1.00000
     53     -13.9112      1.00000
     54     -13.8870      1.00000
     55     -13.8840      1.00000
     56     -13.8779      1.00000
     57     -13.8466      1.00000
     58     -13.4666      1.00000
     59     -13.4267      1.00000
     60     -13.3426      1.00000
     61     -13.3119      1.00000
     62     -13.2985      1.00000
     63     -13.2025      1.00000
     64     -12.6854      1.00000
     65     -12.6210      1.00000
     66     -12.5974      1.00000
     67     -12.5702      1.00000
     68     -12.5569      1.00000
     69     -12.5143      1.00000
     70     -11.8554      1.00000
     71     -11.7794      1.00000
     72     -11.7643      1.00000
     73     -11.7160      1.00000
     74     -11.6630      1.00000
     75     -11.6577      1.00000
     76     -11.6455      1.00000
     77     -11.6006      1.00000
     78     -11.5809      1.00000
     79     -11.5449      1.00000
     80     -11.5177      1.00000
     81     -11.4675      1.00000
     82     -11.4326      1.00000
     83     -11.3387      1.00000
     84     -11.2991      1.00000
     85     -11.2696      1.00000
     86     -11.1682      1.00000
     87     -11.0247      1.00000
     88     -10.8233      1.00000
     89     -10.7850      1.00000
     90     -10.7535      1.00000
     91     -10.7353      1.00000
     92     -10.7248      1.00000
     93     -10.7136      1.00000
     94     -10.6245      1.00000
     95     -10.1635      1.00000
     96     -10.1266      1.00000
     97     -10.0684      1.00000
     98     -10.0649      1.00000
     99     -10.0403      1.00000
    100     -10.0306      1.00000
    101     -10.0158      1.00000
    102      -9.9712      1.00000
    103      -9.9283      1.00000
    104      -9.9072      1.00000
    105      -9.8844      1.00000
    106      -9.8599      1.00000
    107      -9.8419      1.00000
    108      -9.8217      1.00000
    109      -9.8080      1.00000
    110      -9.8005      1.00000
    111      -9.7934      1.00000
    112      -9.7873      1.00000
    113      -9.7486      1.00000
    114      -9.7443      1.00000
    115      -9.7350      1.00000
    116      -9.7220      1.00000
    117      -9.7193      1.00000
    118      -9.6989      1.00000
    119      -9.6877      1.00000
    120      -9.6744      1.00000
    121      -9.6252      1.00000
    122      -9.5685      1.00000
    123      -9.4445      1.00000
    124      -9.4113      1.00000
    125      -9.3590      1.00000
    126      -9.3395      1.00000
    127      -9.2393      1.00000
    128      -9.2227      1.00000
    129      -9.2007      1.00000
    130      -9.1856      1.00000
    131      -9.1447      1.00000
    132      -9.1197      1.00000
    133      -9.1147      1.00000
    134      -9.1017      1.00000
    135      -9.0980      1.00000
    136      -9.0835      1.00000
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    138      -9.0572      1.00000
    139      -9.0221      1.00000
    140      -8.9894      1.00000
    141      -8.9564      1.00000
    142      -8.9186      1.00000
    143      -8.7822      1.00000
    144      -8.7628      1.00000
    145      -8.7556      1.00000
    146      -8.7004      1.00000
    147      -8.6492      1.00000
    148      -8.6258      1.00000
    149      -8.4688      1.00000
    150      -8.4376      1.00000
    151      -8.4293      1.00000
    152      -8.4001      1.00000
    153      -8.3698      1.00000
    154      -8.3093      1.00000
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    158      -8.2154      1.00000
    159      -8.2018      1.00000
    160      -8.0839      1.00000
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    162      -7.8646      1.00000
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    164      -7.8352      1.00000
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    168      -7.6292      1.00000
    169      -7.6192      1.00000
    170      -7.5334      1.00000
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    180      -6.8964      1.00000
    181      -6.8390      1.00000
    182      -6.8029      1.00000
    183      -6.6167      1.00000
    184      -6.6054      1.00000
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    186      -6.4805      1.00000
    187      -6.4655      1.00000
    188      -6.3669      1.00000
    189      -6.3352      1.00000
    190      -6.2744      1.00000
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    192      -6.1600      1.00000
    193      -6.1388      1.00000
    194      -6.1116      1.00000
    195      -6.1016      1.00000
    196      -6.0876      1.00000
    197      -6.0602      1.00000
    198      -6.0403      1.00000
    199      -5.9611      1.00000
    200      -5.8530      1.00000
    201      -5.7990      1.00000
    202      -5.7855      1.00000
    203      -5.7784      1.00000
    204      -5.7666      1.00000
    205      -5.7178      1.00000
    206      -5.6924      1.00000
    207      -5.6619      1.00000
    208      -5.6430      1.00000
    209      -5.6371      1.00000
    210      -5.6007      1.00000
    211      -5.5772      1.00000
    212      -5.5284      1.00000
    213      -5.5030      1.00000
    214      -5.4960      1.00000
    215      -5.4821      1.00000
    216      -5.4189      1.00000
    217      -5.4048      1.00000
    218      -5.3783      1.00000
    219      -5.3634      1.00000
    220      -5.3550      1.00000
    221      -5.3355      1.00000
    222      -5.3243      1.00000
    223      -5.3033      1.00000
    224      -5.2789      1.00000
    225      -5.2762      1.00000
    226      -5.2737      1.00000
    227      -5.2380      1.00000
    228      -5.1706      1.00000
    229      -4.1940      1.00000
    230      -3.8313      1.00000
    231      -3.4262      0.99978
    232      -3.4188      0.99253
    233      -3.3791      0.00697
    234      -2.6112      0.00000
    235      -2.2991      0.00000
    236      -2.2533      0.00000
    237      -2.1739      0.00000
    238      -1.9719      0.00000
    239      -1.6570      0.00000
    240      -1.6276      0.00000
    241      -1.5837      0.00000
    242      -1.5738      0.00000
    243      -1.5340      0.00000
    244      -1.4205      0.00000
    245      -0.2630      0.00000
    246      -0.1823      0.00000
    247      -0.1426      0.00000
    248      -0.1345      0.00000
    249      -0.1161      0.00000
    250      -0.1069      0.00000
    251      -0.0901      0.00000
    252       0.0503      0.00000
    253       0.0664      0.00000
    254       0.1395      0.00000
    255       0.1870      0.00000
    256       0.2188      0.00000
    257       0.2437      0.00000
    258       0.3002      0.00000
    259       0.7414      0.00000
    260       0.8592      0.00000
    261       0.8879      0.00000
    262       0.9708      0.00000
    263       1.1024      0.00000
    264       1.1757      0.00000
    265       1.2823      0.00000
    266       1.3200      0.00000
    267       1.4616      0.00000
    268       1.5066      0.00000
    269       1.5908      0.00000
    270       1.6169      0.00000
    271       1.6588      0.00000
    272       1.6970      0.00000
    273       1.7513      0.00000
    274       1.7863      0.00000
    275       1.8056      0.00000
    276       1.8363      0.00000
    277       1.8674      0.00000
    278       1.9015      0.00000
    279       1.9236      0.00000
    280       1.9529      0.00000
    281       1.9624      0.00000
    282       1.9674      0.00000
    283       2.0068      0.00000
    284       2.0507      0.00000
    285       2.0872      0.00000
    286       2.1151      0.00000
    287       2.1604      0.00000
    288       2.1710      0.00000
    289       2.2093      0.00000
    290       2.2230      0.00000
    291       2.3488      0.00000
    292       2.3907      0.00000
    293       2.4163      0.00000
    294       2.4306      0.00000
    295       2.4580      0.00000
    296       2.5294      0.00000
    297       2.5463      0.00000
    298       2.6012      0.00000
    299       2.6236      0.00000
    300       2.7341      0.00000

 k-point     3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -26.0715      1.00000
      2     -25.9151      1.00000
      3     -25.8919      1.00000
      4     -25.8822      1.00000
      5     -25.8809      1.00000
      6     -25.8689      1.00000
      7     -25.8625      1.00000
      8     -25.8398      1.00000
      9     -25.8307      1.00000
     10     -25.8197      1.00000
     11     -25.8051      1.00000
     12     -25.7769      1.00000
     13     -23.8544      1.00000
     14     -23.7088      1.00000
     15     -23.7047      1.00000
     16     -23.6942      1.00000
     17     -23.6726      1.00000
     18     -23.6506      1.00000
     19     -23.6455      1.00000
     20     -23.6313      1.00000
     21     -23.6189      1.00000
     22     -23.5980      1.00000
     23     -23.5855      1.00000
     24     -23.5659      1.00000
     25     -22.7410      1.00000
     26     -21.9449      1.00000
     27     -21.6662      1.00000
     28     -20.4379      1.00000
     29     -20.3339      1.00000
     30     -20.3099      1.00000
     31     -20.3044      1.00000
     32     -20.3027      1.00000
     33     -20.2701      1.00000
     34     -18.1201      1.00000
     35     -18.0085      1.00000
     36     -17.9870      1.00000
     37     -17.9843      1.00000
     38     -17.9742      1.00000
     39     -17.9491      1.00000
     40     -17.5197      1.00000
     41     -17.4178      1.00000
     42     -17.3928      1.00000
     43     -17.3882      1.00000
     44     -17.3852      1.00000
     45     -17.3561      1.00000
     46     -15.3998      1.00000
     47     -15.3257      1.00000
     48     -15.2925      1.00000
     49     -15.2784      1.00000
     50     -15.2503      1.00000
     51     -15.2231      1.00000
     52     -14.0099      1.00000
     53     -13.9110      1.00000
     54     -13.8882      1.00000
     55     -13.8841      1.00000
     56     -13.8761      1.00000
     57     -13.8477      1.00000
     58     -13.4782      1.00000
     59     -13.4169      1.00000
     60     -13.3466      1.00000
     61     -13.3202      1.00000
     62     -13.2583      1.00000
     63     -13.2286      1.00000
     64     -12.6884      1.00000
     65     -12.6216      1.00000
     66     -12.5887      1.00000
     67     -12.5787      1.00000
     68     -12.5482      1.00000
     69     -12.5197      1.00000
     70     -11.8560      1.00000
     71     -11.7794      1.00000
     72     -11.7528      1.00000
     73     -11.7084      1.00000
     74     -11.6905      1.00000
     75     -11.6542      1.00000
     76     -11.6395      1.00000
     77     -11.5984      1.00000
     78     -11.5937      1.00000
     79     -11.5491      1.00000
     80     -11.5244      1.00000
     81     -11.4535      1.00000
     82     -11.4270      1.00000
     83     -11.3542      1.00000
     84     -11.2882      1.00000
     85     -11.2386      1.00000
     86     -11.1640      1.00000
     87     -11.0654      1.00000
     88     -10.8198      1.00000
     89     -10.7811      1.00000
     90     -10.7514      1.00000
     91     -10.7344      1.00000
     92     -10.7217      1.00000
     93     -10.7072      1.00000
     94     -10.6342      1.00000
     95     -10.1623      1.00000
     96     -10.1226      1.00000
     97     -10.0789      1.00000
     98     -10.0618      1.00000
     99     -10.0438      1.00000
    100     -10.0258      1.00000
    101     -10.0186      1.00000
    102      -9.9603      1.00000
    103      -9.9321      1.00000
    104      -9.9072      1.00000
    105      -9.8736      1.00000
    106      -9.8692      1.00000
    107      -9.8431      1.00000
    108      -9.8296      1.00000
    109      -9.8168      1.00000
    110      -9.8002      1.00000
    111      -9.7867      1.00000
    112      -9.7760      1.00000
    113      -9.7563      1.00000
    114      -9.7418      1.00000
    115      -9.7359      1.00000
    116      -9.7211      1.00000
    117      -9.7117      1.00000
    118      -9.6999      1.00000
    119      -9.6894      1.00000
    120      -9.6785      1.00000
    121      -9.6292      1.00000
    122      -9.5573      1.00000
    123      -9.4574      1.00000
    124      -9.4055      1.00000
    125      -9.3485      1.00000
    126      -9.3361      1.00000
    127      -9.2632      1.00000
    128      -9.2195      1.00000
    129      -9.2029      1.00000
    130      -9.1713      1.00000
    131      -9.1478      1.00000
    132      -9.1267      1.00000
    133      -9.1147      1.00000
    134      -9.1026      1.00000
    135      -9.0979      1.00000
    136      -9.0784      1.00000
    137      -9.0722      1.00000
    138      -9.0544      1.00000
    139      -9.0299      1.00000
    140      -8.9877      1.00000
    141      -8.9548      1.00000
    142      -8.9201      1.00000
    143      -8.7724      1.00000
    144      -8.7653      1.00000
    145      -8.7544      1.00000
    146      -8.7157      1.00000
    147      -8.6548      1.00000
    148      -8.6224      1.00000
    149      -8.4671      1.00000
    150      -8.4476      1.00000
    151      -8.4282      1.00000
    152      -8.3951      1.00000
    153      -8.3490      1.00000
    154      -8.3201      1.00000
    155      -8.3006      1.00000
    156      -8.2349      1.00000
    157      -8.2259      1.00000
    158      -8.2071      1.00000
    159      -8.2021      1.00000
    160      -8.0926      1.00000
    161      -8.0021      1.00000
    162      -7.8549      1.00000
    163      -7.8300      1.00000
    164      -7.8220      1.00000
    165      -7.8071      1.00000
    166      -7.7972      1.00000
    167      -7.6775      1.00000
    168      -7.6303      1.00000
    169      -7.6138      1.00000
    170      -7.5450      1.00000
    171      -7.4943      1.00000
    172      -7.4692      1.00000
    173      -7.2615      1.00000
    174      -7.1721      1.00000
    175      -7.0526      1.00000
    176      -7.0426      1.00000
    177      -7.0257      1.00000
    178      -7.0175      1.00000
    179      -7.0091      1.00000
    180      -6.8969      1.00000
    181      -6.8330      1.00000
    182      -6.8077      1.00000
    183      -6.6173      1.00000
    184      -6.6044      1.00000
    185      -6.5949      1.00000
    186      -6.4811      1.00000
    187      -6.4653      1.00000
    188      -6.3668      1.00000
    189      -6.3352      1.00000
    190      -6.2745      1.00000
    191      -6.2496      1.00000
    192      -6.1603      1.00000
    193      -6.1387      1.00000
    194      -6.1144      1.00000
    195      -6.1013      1.00000
    196      -6.0857      1.00000
    197      -6.0582      1.00000
    198      -6.0407      1.00000
    199      -5.9600      1.00000
    200      -5.8592      1.00000
    201      -5.7999      1.00000
    202      -5.7868      1.00000
    203      -5.7759      1.00000
    204      -5.7630      1.00000
    205      -5.7136      1.00000
    206      -5.7031      1.00000
    207      -5.6729      1.00000
    208      -5.6494      1.00000
    209      -5.6193      1.00000
    210      -5.5852      1.00000
    211      -5.5730      1.00000
    212      -5.5286      1.00000
    213      -5.5112      1.00000
    214      -5.4958      1.00000
    215      -5.4833      1.00000
    216      -5.4195      1.00000
    217      -5.4063      1.00000
    218      -5.3756      1.00000
    219      -5.3648      1.00000
    220      -5.3551      1.00000
    221      -5.3358      1.00000
    222      -5.3272      1.00000
    223      -5.3027      1.00000
    224      -5.2787      1.00000
    225      -5.2769      1.00000
    226      -5.2741      1.00000
    227      -5.2379      1.00000
    228      -5.1710      1.00000
    229      -4.1931      1.00000
    230      -3.8313      1.00000
    231      -3.4258      0.99972
    232      -3.4194      0.99409
    233      -3.3791      0.00697
    234      -2.6111      0.00000
    235      -2.2973      0.00000
    236      -2.2539      0.00000
    237      -2.1770      0.00000
    238      -1.9717      0.00000
    239      -1.6422      0.00000
    240      -1.6304      0.00000
    241      -1.6073      0.00000
    242      -1.5723      0.00000
    243      -1.5212      0.00000
    244      -1.4208      0.00000
    245      -0.2632      0.00000
    246      -0.1828      0.00000
    247      -0.1417      0.00000
    248      -0.1355      0.00000
    249      -0.1158      0.00000
    250      -0.1068      0.00000
    251      -0.0907      0.00000
    252       0.0256      0.00000
    253       0.1219      0.00000
    254       0.1352      0.00000
    255       0.1400      0.00000
    256       0.1986      0.00000
    257       0.2762      0.00000
    258       0.3079      0.00000
    259       0.7416      0.00000
    260       0.8472      0.00000
    261       0.8932      0.00000
    262       0.9648      0.00000
    263       1.1532      0.00000
    264       1.2059      0.00000
    265       1.2745      0.00000
    266       1.3090      0.00000
    267       1.4185      0.00000
    268       1.4938      0.00000
    269       1.5493      0.00000
    270       1.5991      0.00000
    271       1.6341      0.00000
    272       1.7161      0.00000
    273       1.7448      0.00000
    274       1.7813      0.00000
    275       1.7952      0.00000
    276       1.8652      0.00000
    277       1.8879      0.00000
    278       1.9030      0.00000
    279       1.9441      0.00000
    280       1.9497      0.00000
    281       1.9723      0.00000
    282       1.9833      0.00000
    283       2.0011      0.00000
    284       2.0533      0.00000
    285       2.0848      0.00000
    286       2.1045      0.00000
    287       2.1495      0.00000
    288       2.2028      0.00000
    289       2.2268      0.00000
    290       2.2856      0.00000
    291       2.3350      0.00000
    292       2.3682      0.00000
    293       2.4004      0.00000
    294       2.4484      0.00000
    295       2.4761      0.00000
    296       2.5051      0.00000
    297       2.5548      0.00000
    298       2.6121      0.00000
    299       2.6660      0.00000
    300       2.7101      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -26.0715      1.00000
      2     -25.9151      1.00000
      3     -25.8920      1.00000
      4     -25.8822      1.00000
      5     -25.8809      1.00000
      6     -25.8689      1.00000
      7     -25.8625      1.00000
      8     -25.8398      1.00000
      9     -25.8307      1.00000
     10     -25.8197      1.00000
     11     -25.8051      1.00000
     12     -25.7769      1.00000
     13     -23.8544      1.00000
     14     -23.7088      1.00000
     15     -23.7048      1.00000
     16     -23.6942      1.00000
     17     -23.6726      1.00000
     18     -23.6506      1.00000
     19     -23.6455      1.00000
     20     -23.6313      1.00000
     21     -23.6189      1.00000
     22     -23.5980      1.00000
     23     -23.5855      1.00000
     24     -23.5659      1.00000
     25     -22.7410      1.00000
     26     -21.9449      1.00000
     27     -21.6662      1.00000
     28     -20.4379      1.00000
     29     -20.3339      1.00000
     30     -20.3099      1.00000
     31     -20.3041      1.00000
     32     -20.3030      1.00000
     33     -20.2701      1.00000
     34     -18.1201      1.00000
     35     -18.0082      1.00000
     36     -17.9855      1.00000
     37     -17.9851      1.00000
     38     -17.9759      1.00000
     39     -17.9484      1.00000
     40     -17.5197      1.00000
     41     -17.4178      1.00000
     42     -17.3928      1.00000
     43     -17.3882      1.00000
     44     -17.3852      1.00000
     45     -17.3561      1.00000
     46     -15.4010      1.00000
     47     -15.3161      1.00000
     48     -15.3005      1.00000
     49     -15.2722      1.00000
     50     -15.2632      1.00000
     51     -15.2168      1.00000
     52     -14.0099      1.00000
     53     -13.9102      1.00000
     54     -13.8879      1.00000
     55     -13.8839      1.00000
     56     -13.8784      1.00000
     57     -13.8469      1.00000
     58     -13.4782      1.00000
     59     -13.4030      1.00000
     60     -13.3513      1.00000
     61     -13.3234      1.00000
     62     -13.2867      1.00000
     63     -13.2063      1.00000
     64     -12.6894      1.00000
     65     -12.6119      1.00000
     66     -12.5905      1.00000
     67     -12.5838      1.00000
     68     -12.5542      1.00000
     69     -12.5151      1.00000
     70     -11.8505      1.00000
     71     -11.7805      1.00000
     72     -11.7628      1.00000
     73     -11.7075      1.00000
     74     -11.6854      1.00000
     75     -11.6577      1.00000
     76     -11.6396      1.00000
     77     -11.6024      1.00000
     78     -11.5838      1.00000
     79     -11.5552      1.00000
     80     -11.5228      1.00000
     81     -11.4434      1.00000
     82     -11.4337      1.00000
     83     -11.3547      1.00000
     84     -11.2852      1.00000
     85     -11.2443      1.00000
     86     -11.1639      1.00000
     87     -11.0644      1.00000
     88     -10.8199      1.00000
     89     -10.7804      1.00000
     90     -10.7517      1.00000
     91     -10.7340      1.00000
     92     -10.7180      1.00000
     93     -10.7112      1.00000
     94     -10.6341      1.00000
     95     -10.1644      1.00000
     96     -10.1222      1.00000
     97     -10.0749      1.00000
     98     -10.0631      1.00000
     99     -10.0427      1.00000
    100     -10.0291      1.00000
    101     -10.0159      1.00000
    102      -9.9678      1.00000
    103      -9.9314      1.00000
    104      -9.9072      1.00000
    105      -9.8792      1.00000
    106      -9.8609      1.00000
    107      -9.8370      1.00000
    108      -9.8301      1.00000
    109      -9.8148      1.00000
    110      -9.7978      1.00000
    111      -9.7864      1.00000
    112      -9.7761      1.00000
    113      -9.7568      1.00000
    114      -9.7504      1.00000
    115      -9.7303      1.00000
    116      -9.7221      1.00000
    117      -9.7182      1.00000
    118      -9.7030      1.00000
    119      -9.6864      1.00000
    120      -9.6750      1.00000
    121      -9.6271      1.00000
    122      -9.5560      1.00000
    123      -9.4576      1.00000
    124      -9.4160      1.00000
    125      -9.3484      1.00000
    126      -9.3359      1.00000
    127      -9.2613      1.00000
    128      -9.2188      1.00000
    129      -9.1965      1.00000
    130      -9.1732      1.00000
    131      -9.1443      1.00000
    132      -9.1248      1.00000
    133      -9.1165      1.00000
    134      -9.1070      1.00000
    135      -9.0984      1.00000
    136      -9.0787      1.00000
    137      -9.0682      1.00000
    138      -9.0555      1.00000
    139      -9.0290      1.00000
    140      -8.9808      1.00000
    141      -8.9570      1.00000
    142      -8.9266      1.00000
    143      -8.7876      1.00000
    144      -8.7587      1.00000
    145      -8.7545      1.00000
    146      -8.7058      1.00000
    147      -8.6522      1.00000
    148      -8.6276      1.00000
    149      -8.4695      1.00000
    150      -8.4373      1.00000
    151      -8.4338      1.00000
    152      -8.3993      1.00000
    153      -8.3493      1.00000
    154      -8.3130      1.00000
    155      -8.3082      1.00000
    156      -8.2363      1.00000
    157      -8.2259      1.00000
    158      -8.2043      1.00000
    159      -8.1972      1.00000
    160      -8.0932      1.00000
    161      -8.0036      1.00000
    162      -7.8471      1.00000
    163      -7.8341      1.00000
    164      -7.8216      1.00000
    165      -7.8122      1.00000
    166      -7.7955      1.00000
    167      -7.6734      1.00000
    168      -7.6413      1.00000
    169      -7.6190      1.00000
    170      -7.5262      1.00000
    171      -7.5092      1.00000
    172      -7.4613      1.00000
    173      -7.2642      1.00000
    174      -7.1717      1.00000
    175      -7.0536      1.00000
    176      -7.0422      1.00000
    177      -7.0242      1.00000
    178      -7.0161      1.00000
    179      -7.0107      1.00000
    180      -6.8961      1.00000
    181      -6.8349      1.00000
    182      -6.8057      1.00000
    183      -6.6185      1.00000
    184      -6.6042      1.00000
    185      -6.5942      1.00000
    186      -6.4814      1.00000
    187      -6.4656      1.00000
    188      -6.3663      1.00000
    189      -6.3357      1.00000
    190      -6.2740      1.00000
    191      -6.2504      1.00000
    192      -6.1611      1.00000
    193      -6.1370      1.00000
    194      -6.1105      1.00000
    195      -6.1032      1.00000
    196      -6.0880      1.00000
    197      -6.0581      1.00000
    198      -6.0406      1.00000
    199      -5.9599      1.00000
    200      -5.8555      1.00000
    201      -5.7966      1.00000
    202      -5.7903      1.00000
    203      -5.7785      1.00000
    204      -5.7647      1.00000
    205      -5.7130      1.00000
    206      -5.7037      1.00000
    207      -5.6746      1.00000
    208      -5.6527      1.00000
    209      -5.6190      1.00000
    210      -5.5903      1.00000
    211      -5.5640      1.00000
    212      -5.5298      1.00000
    213      -5.5108      1.00000
    214      -5.4965      1.00000
    215      -5.4809      1.00000
    216      -5.4171      1.00000
    217      -5.4056      1.00000
    218      -5.3788      1.00000
    219      -5.3623      1.00000
    220      -5.3538      1.00000
    221      -5.3348      1.00000
    222      -5.3310      1.00000
    223      -5.3030      1.00000
    224      -5.2783      1.00000
    225      -5.2764      1.00000
    226      -5.2742      1.00000
    227      -5.2395      1.00000
    228      -5.1705      1.00000
    229      -4.1932      1.00000
    230      -3.8315      1.00000
    231      -3.4258      0.99972
    232      -3.4194      0.99395
    233      -3.3792      0.00699
    234      -2.6111      0.00000
    235      -2.2975      0.00000
    236      -2.2540      0.00000
    237      -2.1768      0.00000
    238      -1.9716      0.00000
    239      -1.6500      0.00000
    240      -1.6212      0.00000
    241      -1.6046      0.00000
    242      -1.5711      0.00000
    243      -1.5299      0.00000
    244      -1.4168      0.00000
    245      -0.2632      0.00000
    246      -0.1821      0.00000
    247      -0.1419      0.00000
    248      -0.1340      0.00000
    249      -0.1159      0.00000
    250      -0.1098      0.00000
    251      -0.0889      0.00000
    252       0.0215      0.00000
    253       0.1173      0.00000
    254       0.1461      0.00000
    255       0.1701      0.00000
    256       0.1812      0.00000
    257       0.2350      0.00000
    258       0.3317      0.00000
    259       0.7458      0.00000
    260       0.8541      0.00000
    261       0.8851      0.00000
    262       0.9664      0.00000
    263       1.1397      0.00000
    264       1.1834      0.00000
    265       1.2930      0.00000
    266       1.3172      0.00000
    267       1.4274      0.00000
    268       1.4879      0.00000
    269       1.5689      0.00000
    270       1.6098      0.00000
    271       1.6244      0.00000
    272       1.7185      0.00000
    273       1.7301      0.00000
    274       1.7857      0.00000
    275       1.8104      0.00000
    276       1.8553      0.00000
    277       1.8828      0.00000
    278       1.9081      0.00000
    279       1.9411      0.00000
    280       1.9490      0.00000
    281       1.9733      0.00000
    282       1.9866      0.00000
    283       2.0047      0.00000
    284       2.0471      0.00000
    285       2.0604      0.00000
    286       2.0931      0.00000
    287       2.1526      0.00000
    288       2.2000      0.00000
    289       2.2211      0.00000
    290       2.2648      0.00000
    291       2.3529      0.00000
    292       2.3800      0.00000
    293       2.4014      0.00000
    294       2.4642      0.00000
    295       2.4788      0.00000
    296       2.5247      0.00000
    297       2.5473      0.00000
    298       2.5911      0.00000
    299       2.6710      0.00000
    300       2.7291      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
-14.116   0.003   0.013   0.004   0.001 -14.241   0.003   0.012
  0.003 -14.117   0.005  -0.013  -0.007   0.003 -14.242   0.005
  0.013   0.005 -14.126   0.000   0.004   0.012   0.005 -14.251
  0.004  -0.013   0.000 -14.122   0.001   0.004  -0.012   0.000
  0.001  -0.007   0.004   0.001 -14.109   0.001  -0.006   0.004
-14.241   0.003   0.012   0.004   0.001 -14.305   0.002   0.012
  0.003 -14.242   0.005  -0.012  -0.006   0.002 -14.306   0.005
  0.012   0.005 -14.251   0.000   0.004   0.012   0.005 -14.314
  0.004  -0.012   0.000 -14.247   0.001   0.004  -0.011   0.000
  0.001  -0.006   0.004   0.001 -14.235   0.001  -0.006   0.004
  0.001  -0.000   0.000  -0.001   0.001   0.001  -0.000   0.000
  0.001  -0.001   0.000  -0.001   0.001   0.001  -0.001   0.000
  0.004   0.003   0.005  -0.000   0.007   0.003   0.002   0.004
 -0.000  -0.004   0.001   0.004  -0.003  -0.000  -0.004   0.001
 -0.005  -0.000  -0.002  -0.003   0.003  -0.005  -0.000  -0.002
  0.004   0.002   0.005  -0.000   0.007   0.004   0.001   0.004
 -0.000  -0.005   0.001   0.004  -0.002  -0.000  -0.005   0.001
 -0.006  -0.000  -0.002  -0.003   0.004  -0.005  -0.000  -0.002
 pseudopotential strength for first ion, spin component:           2
-14.109  -0.000   0.012   0.002  -0.000 -14.235  -0.000   0.012
 -0.000 -14.108   0.006  -0.011  -0.004  -0.000 -14.234   0.005
  0.012   0.006 -14.121  -0.000   0.005   0.012   0.005 -14.246
  0.002  -0.011  -0.000 -14.116   0.001   0.002  -0.011  -0.000
 -0.000  -0.004   0.005   0.001 -14.101  -0.000  -0.004   0.005
-14.235  -0.000   0.012   0.002  -0.000 -14.299   0.000   0.011
 -0.000 -14.234   0.005  -0.011  -0.004   0.000 -14.299   0.005
  0.012   0.005 -14.246  -0.000   0.005   0.011   0.005 -14.310
  0.002  -0.011  -0.000 -14.242   0.001   0.002  -0.010  -0.000
 -0.000  -0.004   0.005   0.001 -14.227  -0.000  -0.003   0.005
  0.001   0.000   0.001  -0.000   0.001   0.000   0.000   0.001
  0.001   0.001   0.001  -0.000   0.002   0.001   0.001   0.001
  0.003   0.003   0.005   0.000   0.008   0.003   0.003   0.004
  0.000  -0.005   0.001   0.003  -0.003   0.000  -0.005   0.001
 -0.005   0.000  -0.002  -0.003   0.004  -0.005   0.000  -0.002
  0.003   0.003   0.005   0.000   0.008   0.003   0.002   0.004
  0.000  -0.005   0.001   0.004  -0.003   0.000  -0.005   0.001
 -0.006   0.000  -0.002  -0.002   0.004  -0.006   0.000  -0.002
 total augmentation occupancy for first ion, spin component:           1
  3.180   0.095   0.045  -0.704   0.049  -1.186  -0.087  -0.041   0.684  -0.049   0.092  -0.018   0.024  -0.001   0.250  -0.001
  0.095   4.956   0.886  -0.172  -0.204  -0.087  -2.919  -0.868   0.159   0.191  -0.012  -0.020   0.732   0.454   0.007  -0.151
  0.045   0.886   3.364  -0.047   0.241  -0.041  -0.868  -1.373   0.044  -0.233   0.085  -0.033   0.414   0.146  -0.011  -0.078
 -0.704  -0.172  -0.047   5.226  -0.156   0.685   0.159   0.044  -3.193   0.159   0.071  -0.025  -0.011   0.033  -0.945   0.000
  0.049  -0.204   0.241  -0.156   5.600  -0.049   0.191  -0.233   0.159  -3.554   0.047  -0.031   0.515  -0.851   0.045  -0.095
 -1.186  -0.087  -0.041   0.685  -0.049   1.195   0.080   0.037  -0.665   0.049  -0.086   0.023  -0.021   0.001  -0.234   0.003
 -0.087  -2.919  -0.868   0.159   0.191   0.080   2.882   0.849  -0.147  -0.179   0.011   0.016  -0.708  -0.429  -0.006   0.167
 -0.041  -0.868  -1.373   0.044  -0.233   0.037   0.849   1.383  -0.042   0.225  -0.081   0.035  -0.402  -0.143   0.011   0.089
  0.684   0.159   0.044  -3.193   0.159  -0.665  -0.147  -0.042   3.160  -0.162  -0.073   0.028   0.010  -0.033   0.906  -0.000
 -0.049   0.191  -0.233   0.159  -3.554   0.049  -0.179   0.225  -0.162   3.506  -0.043   0.030  -0.503   0.817  -0.045   0.110
  0.092  -0.012   0.085   0.071   0.047  -0.086   0.011  -0.081  -0.073  -0.043   2.796  -0.852   0.024   0.005  -0.028   0.001
 -0.018  -0.020  -0.033  -0.025  -0.031   0.023   0.016   0.035   0.028   0.030  -0.852   0.290   0.012  -0.011   0.010  -0.003
  0.024   0.732   0.414  -0.011   0.515  -0.021  -0.708  -0.402   0.010  -0.503   0.024   0.012   0.438   0.003  -0.011  -0.106
 -0.001   0.454   0.146   0.033  -0.851   0.001  -0.429  -0.143  -0.033   0.817   0.005  -0.011   0.003   0.419  -0.010   0.000
  0.250   0.007  -0.011  -0.945   0.045  -0.234  -0.006   0.011   0.906  -0.045  -0.028   0.010  -0.011  -0.010   0.432   0.003
 -0.001  -0.151  -0.078   0.000  -0.095   0.003   0.167   0.089  -0.000   0.110   0.001  -0.003  -0.106   0.000   0.003   0.030
  0.000  -0.108  -0.024  -0.007   0.178  -0.000   0.112   0.028   0.008  -0.194  -0.006   0.003   0.000  -0.098   0.003  -0.000
 -0.068  -0.000   0.002   0.204  -0.010   0.069   0.000  -0.003  -0.220   0.011   0.010  -0.004   0.003   0.003  -0.102  -0.001
 total augmentation occupancy for first ion, spin component:           2
  0.042  -0.051  -0.005  -0.026  -0.025  -0.035   0.044   0.005   0.022   0.022  -0.014  -0.001  -0.014   0.007  -0.003   0.001
 -0.051   0.065   0.013   0.027   0.051   0.044  -0.055  -0.011  -0.023  -0.044   0.017   0.001   0.018  -0.009   0.005  -0.002
 -0.005   0.013   0.004   0.000   0.017   0.005  -0.011  -0.003  -0.000  -0.014   0.002  -0.001   0.003  -0.002   0.001  -0.001
 -0.026   0.027   0.000   0.017   0.005   0.022  -0.023  -0.000  -0.014  -0.004   0.007   0.001   0.006  -0.004   0.002  -0.000
 -0.025   0.051   0.017   0.005   0.058   0.022  -0.044  -0.014  -0.004  -0.048   0.011  -0.001   0.014  -0.007   0.004  -0.002
 -0.035   0.044   0.005   0.022   0.022   0.029  -0.038  -0.004  -0.019  -0.019   0.012   0.001   0.012  -0.006   0.003  -0.001
  0.044  -0.055  -0.011  -0.023  -0.044  -0.038   0.046   0.009   0.020   0.037  -0.015   0.000  -0.016   0.008  -0.005   0.002
  0.005  -0.011  -0.003  -0.000  -0.014  -0.004   0.009   0.002   0.001   0.012  -0.002   0.001  -0.003   0.002  -0.001   0.001
  0.022  -0.023  -0.000  -0.014  -0.004  -0.019   0.020   0.001   0.012   0.004  -0.006  -0.001  -0.006   0.003  -0.002   0.000
  0.022  -0.044  -0.014  -0.004  -0.048  -0.019   0.037   0.012   0.004   0.039  -0.010   0.001  -0.012   0.006  -0.003   0.002
 -0.014   0.017   0.002   0.007   0.011   0.012  -0.015  -0.002  -0.006  -0.010   0.004  -0.001   0.004  -0.003   0.002  -0.001
 -0.001   0.001  -0.001   0.001  -0.001   0.001   0.000   0.001  -0.001   0.001  -0.001   0.001  -0.000   0.000  -0.000   0.000
 -0.014   0.018   0.003   0.006   0.014   0.012  -0.016  -0.003  -0.006  -0.012   0.004  -0.000   0.005  -0.003   0.002  -0.001
  0.007  -0.009  -0.002  -0.004  -0.007  -0.006   0.008   0.002   0.003   0.006  -0.003   0.000  -0.003   0.001  -0.001   0.000
 -0.003   0.005   0.001   0.002   0.004   0.003  -0.005  -0.001  -0.002  -0.003   0.002  -0.000   0.002  -0.001   0.000  -0.000
  0.001  -0.002  -0.001  -0.000  -0.002  -0.001   0.002   0.001   0.000   0.002  -0.001   0.000  -0.001   0.000  -0.000   0.000
 -0.000   0.001   0.000   0.000   0.001   0.000  -0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.430   0.474   9.899  10.803
  2        0.429   0.470   9.899  10.798
  3        0.431   0.473   9.899  10.804
  4        0.424   0.463   9.899  10.786
  5        0.424   0.462   9.898  10.784
  6        0.424   0.462   9.898  10.785
  7        0.373   0.535   7.141   8.050
  8        0.329   0.417   7.141   7.887
  9        0.642   0.047   0.000   0.688
 10        0.641   0.047   0.000   0.689
 11        0.641   0.047   0.000   0.688
 12        0.641   0.047   0.000   0.689
 13        0.641   0.047   0.000   0.688
 14        0.641   0.047   0.000   0.688
 15        0.642   0.047   0.000   0.688
 16        0.641   0.047   0.000   0.688
 17        0.641   0.047   0.000   0.689
 18        0.642   0.047   0.000   0.689
 19        0.641   0.047   0.000   0.688
 20        0.641   0.047   0.000   0.688
 21        0.641   0.047   0.000   0.688
 22        0.642   0.047   0.000   0.689
 23        0.642   0.047   0.000   0.689
 24        0.642   0.047   0.000   0.689
 25        0.641   0.047   0.000   0.689
 26        0.641   0.047   0.000   0.689
 27        0.641   0.047   0.000   0.688
 28        0.641   0.047   0.000   0.689
 29        0.641   0.047   0.000   0.688
 30        0.641   0.047   0.000   0.688
 31        0.641   0.047   0.000   0.689
 32        0.641   0.047   0.000   0.689
 33        0.625   0.117   0.000   0.743
 34        0.870   1.766   0.000   2.636
 35        0.871   1.766   0.000   2.637
 36        0.872   1.770   0.000   2.642
 37        0.872   1.770   0.000   2.642
 38        0.872   1.770   0.000   2.641
 39        0.872   1.770   0.000   2.642
 40        0.871   1.767   0.000   2.637
 41        0.871   1.766   0.000   2.637
 42        0.871   1.766   0.000   2.638
 43        0.871   1.766   0.000   2.637
 44        0.872   1.769   0.000   2.641
 45        0.872   1.770   0.000   2.642
 46        0.871   1.768   0.000   2.639
 47        0.870   1.765   0.000   2.635
 48        0.872   1.770   0.000   2.641
 49        0.872   1.769   0.000   2.641
 50        0.872   1.770   0.000   2.641
 51        0.872   1.769   0.000   2.641
 52        0.871   1.768   0.000   2.639
 53        0.870   1.766   0.000   2.637
 54        0.871   1.767   0.000   2.637
 55        0.871   1.768   0.000   2.639
 56        0.872   1.770   0.000   2.641
 57        0.872   1.769   0.000   2.641
 58        0.859   1.685   0.000   2.543
 59        0.864   1.761   0.000   2.625
 60        0.862   1.693   0.000   2.555
 61        0.867   1.771   0.000   2.639
 62        0.863   1.693   0.000   2.556
 63        0.867   1.771   0.000   2.638
 64        0.862   1.688   0.000   2.550
 65        0.865   1.765   0.000   2.630
 66        0.861   1.686   0.000   2.548
 67        0.866   1.764   0.000   2.630
 68        0.862   1.692   0.000   2.555
 69        0.867   1.771   0.000   2.638
 70        0.860   1.686   0.000   2.546
 71        0.865   1.765   0.000   2.630
 72        0.862   1.690   0.000   2.552
 73        0.867   1.771   0.000   2.637
 74        0.862   1.690   0.000   2.552
 75        0.867   1.771   0.000   2.637
 76        0.860   1.687   0.000   2.548
 77        0.865   1.766   0.000   2.632
 78        0.860   1.689   0.000   2.549
 79        0.866   1.764   0.000   2.630
 80        0.862   1.690   0.000   2.552
 81        0.867   1.771   0.000   2.638
 82        1.551   3.454   0.000   5.005
 83        1.547   3.467   0.000   5.014
 84        1.566   3.561   0.000   5.127
 85        1.567   3.581   0.000   5.148
 86        1.567   3.575   0.000   5.142
 87        1.567   3.575   0.000   5.142
 88        1.567   3.572   0.000   5.139
 89        1.567   3.575   0.000   5.143
 90        1.572   3.539   0.000   5.111
 91        1.570   3.569   0.000   5.139
 92        1.569   3.574   0.000   5.143
 93        1.573   3.538   0.000   5.111
 94        1.567   3.573   0.000   5.140
 95        1.567   3.574   0.000   5.142
 96        1.567   3.564   0.000   5.132
 97        1.566   3.573   0.000   5.139
 98        1.566   3.575   0.000   5.141
 99        1.566   3.575   0.000   5.141
100        1.566   3.576   0.000   5.142
101        1.566   3.575   0.000   5.141
102        1.567   3.567   0.000   5.134
103        1.566   3.573   0.000   5.139
104        1.566   3.573   0.000   5.139
105        1.567   3.566   0.000   5.134
106        1.566   3.576   0.000   5.142
107        1.566   3.576   0.000   5.142
108        1.578   3.472   0.000   5.050
------------------------------------------------
tot      103.216 184.988  73.676 361.880
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.001   0.003   0.006   0.010
  2        0.000   0.001   0.004   0.005
  3        0.000   0.001   0.004   0.005
  4        0.000   0.001   0.004   0.005
  5        0.000   0.001   0.004   0.005
  6        0.000   0.001   0.004   0.005
  7        0.013   0.018   1.561   1.592
  8        0.010   0.050   2.480   2.540
  9        0.000   0.000   0.000   0.000
 10        0.000   0.000   0.000   0.000
 11        0.000   0.000   0.000   0.000
 12        0.000   0.000   0.000   0.000
 13        0.000   0.000   0.000   0.000
 14        0.000   0.000   0.000   0.000
 15        0.000  -0.000   0.000   0.000
 16        0.000  -0.000   0.000   0.000
 17        0.000  -0.000   0.000   0.000
 18        0.000  -0.000   0.000   0.000
 19        0.000   0.000   0.000   0.000
 20        0.000   0.000   0.000   0.000
 21        0.000   0.000   0.000   0.000
 22        0.000  -0.000   0.000   0.000
 23        0.000   0.000   0.000   0.000
 24        0.000   0.000   0.000   0.000
 25        0.000   0.000   0.000   0.000
 26        0.000   0.000   0.000   0.000
 27       -0.000   0.000   0.000   0.000
 28        0.000  -0.000   0.000   0.000
 29        0.000  -0.000   0.000   0.000
 30       -0.000   0.000   0.000  -0.000
 31        0.000   0.000   0.000   0.000
 32        0.000   0.000   0.000   0.000
 33       -0.003   0.002   0.000  -0.000
 34        0.000   0.000   0.000   0.000
 35       -0.000  -0.000   0.000  -0.000
 36       -0.000   0.000   0.000  -0.000
 37       -0.000   0.000   0.000   0.000
 38       -0.000   0.000   0.000  -0.000
 39       -0.000   0.000   0.000   0.000
 40        0.000  -0.000   0.000  -0.000
 41       -0.000  -0.001   0.000  -0.001
 42       -0.000  -0.000   0.000  -0.000
 43        0.000  -0.000   0.000  -0.000
 44       -0.000   0.000   0.000  -0.000
 45       -0.000   0.000   0.000   0.000
 46        0.000  -0.000   0.000  -0.000
 47        0.000   0.000   0.000   0.000
 48        0.000   0.000   0.000   0.000
 49        0.000   0.000   0.000   0.000
 50        0.000   0.000   0.000   0.000
 51        0.000   0.000   0.000   0.000
 52       -0.000  -0.000   0.000  -0.000
 53        0.000   0.000   0.000   0.000
 54        0.000   0.000   0.000   0.000
 55       -0.000  -0.000   0.000  -0.000
 56        0.000   0.000   0.000   0.000
 57        0.000   0.000   0.000   0.000
 58        0.001  -0.000   0.000   0.001
 59        0.000  -0.000   0.000  -0.000
 60       -0.000  -0.000   0.000  -0.000
 61        0.000   0.001   0.000   0.001
 62       -0.000  -0.000   0.000  -0.000
 63        0.000   0.000   0.000   0.001
 64       -0.000  -0.003   0.000  -0.003
 65       -0.000  -0.001   0.000  -0.002
 66       -0.000  -0.002   0.000  -0.002
 67       -0.000  -0.001   0.000  -0.001
 68       -0.000  -0.000   0.000  -0.000
 69        0.000   0.000   0.000   0.001
 70        0.000  -0.001   0.000  -0.001
 71        0.001   0.003   0.000   0.004
 72       -0.000  -0.000   0.000  -0.000
 73        0.000   0.000   0.000   0.000
 74       -0.000  -0.000   0.000  -0.000
 75        0.000   0.000   0.000   0.000
 76        0.000  -0.001   0.000  -0.000
 77        0.001   0.003   0.000   0.004
 78        0.000  -0.001   0.000  -0.001
 79        0.001   0.003   0.000   0.004
 80       -0.000  -0.000   0.000  -0.000
 81        0.000   0.000   0.000   0.000
 82        0.010   0.120   0.000   0.130
 83        0.005   0.093   0.000   0.099
 84        0.003   0.017   0.000   0.020
 85        0.000   0.005   0.000   0.005
 86        0.000   0.004   0.000   0.004
 87        0.000   0.003   0.000   0.004
 88        0.000   0.003   0.000   0.003
 89        0.000   0.002   0.000   0.002
 90        0.000  -0.007   0.000  -0.007
 91       -0.000  -0.002   0.000  -0.002
 92       -0.000  -0.002   0.000  -0.002
 93        0.000  -0.006   0.000  -0.006
 94        0.000   0.003   0.000   0.004
 95        0.000   0.002   0.000   0.002
 96        0.005   0.058   0.000   0.063
 97        0.000   0.001   0.000   0.001
 98        0.000   0.001   0.000   0.001
 99        0.000   0.001   0.000   0.001
100        0.000   0.001   0.000   0.001
101        0.000   0.001   0.000   0.001
102        0.005   0.060   0.000   0.065
103        0.000   0.001   0.000   0.001
104        0.000   0.001   0.000   0.001
105        0.005   0.058   0.000   0.063
106        0.000   0.001   0.000   0.001
107        0.000   0.001   0.000   0.001
108        0.002   0.128   0.000   0.131
------------------------------------------------
tot        0.063   0.627   4.067   4.757
 
    FORLOC:  cpu time    0.1421: real time    0.1421
    FORNL :  cpu time   22.6752: real time   22.7069
    STRESS:  cpu time   28.9244: real time   28.9788
    FORCOR:  cpu time    0.7545: real time    0.7555
    OFIELD:  cpu time    0.0021: real time    0.0021

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

         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)   -5.53151

 E6    (eV) :    -3.7654
 E8    (eV) :    -1.7661
 % E8        : 31.93
    FORVDW:  cpu time    0.4873: real time    0.4881

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   272.66352   272.66352   272.66352
  Ewald   10789.49327 11064.59779 11082.67593   226.26124  -115.68217   185.59631
  Hartree 19991.43037 20138.85766 20224.26115    59.89243     6.86004   245.45562
  E(xc)   -2132.40864 -2131.78508 -2132.33932     0.86402    -0.83058    -0.57050
  Local  -35889.77341-36299.89456-36415.92529  -261.49113    93.75331  -441.30242
  n-local -1097.59853 -1095.67479 -1097.86628    -1.74694    -0.49607     0.09243
  augment   715.94265   710.72704   715.00548    -2.71934     4.36501     2.59299
  Kinetic  7350.31458  7338.05471  7349.66135   -22.64614    13.27895     7.60109
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -3.19752    -3.21408    -3.21466     0.01372    -0.02027    -0.02053
  -------------------------------------------------------------------------------------
  Total      -3.13372    -5.66779    -5.07812    -1.57214     1.22823    -0.55500
  in kB      -1.14133    -2.06427    -1.84951    -0.57259     0.44733    -0.20214
  external pressure =       -1.69 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     4399.03
      direct lattice vectors                 reciprocal lattice vectors
    18.405800000  0.000000000  0.000000000     0.054330700 -0.031304154 -0.022118545
     9.174896317 15.923718486  0.000000000     0.000000000  0.062799402 -0.022253626
     9.174896317  5.318672524 15.009214936     0.000000000  0.000000000  0.066625737

  length of vectors
    18.405800000 18.377800000 18.377800000     0.066490639  0.066625737  0.066625737


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.193E+00 0.696E+03 -.250E+03   -.570E+00 -.694E+03 0.249E+03   0.769E+00 -.238E+01 0.564E+00
   -.406E+02 0.271E+02 0.731E+03   0.398E+02 -.268E+02 -.729E+03   0.800E+00 -.298E+00 -.217E+01
   -.624E+03 -.303E+03 -.235E+03   0.622E+03 0.302E+03 0.234E+03   0.222E+01 0.106E+01 0.867E+00
   -.229E+02 -.633E+03 0.239E+03   0.230E+02 0.631E+03 -.239E+03   -.103E+00 0.194E+01 -.690E+00
   0.537E+03 0.334E+03 0.249E+03   -.535E+03 -.333E+03 -.248E+03   -.174E+01 -.926E+00 -.681E+00
   -.309E+02 0.766E+01 -.678E+03   0.311E+02 -.770E+01 0.676E+03   -.162E+00 0.448E-01 0.198E+01
   0.495E+03 -.263E+03 -.217E+03   -.493E+03 0.262E+03 0.215E+03   -.262E+01 0.431E+00 0.204E+01
   -.461E+03 0.237E+03 0.199E+03   0.460E+03 -.236E+03 -.198E+03   0.113E+01 -.517E+00 -.575E+00
   0.485E+02 -.790E+02 -.209E+01   -.490E+02 0.846E+02 0.404E+00   0.487E+00 -.560E+01 0.169E+01
   -.425E+02 0.821E+02 -.325E+01   0.473E+02 -.851E+02 0.142E+01   -.475E+01 0.302E+01 0.184E+01
   0.443E+02 0.261E+02 0.773E+02   -.490E+02 -.288E+02 -.796E+02   0.471E+01 0.271E+01 0.230E+01
   -.485E+02 -.274E+02 -.743E+02   0.488E+02 0.276E+02 0.802E+02   -.304E+00 -.181E+00 -.589E+01
   -.340E+00 0.553E+02 -.753E+02   0.345E+00 -.557E+02 0.812E+02   -.483E-02 0.384E+00 -.589E+01
   -.695E+00 -.506E+02 0.768E+02   0.701E+00 0.561E+02 -.791E+02   -.440E-02 -.544E+01 0.229E+01
   0.923E+02 0.236E+01 -.105E+02   -.974E+02 -.509E+01 0.906E+01   0.500E+01 0.273E+01 0.146E+01
   -.945E+02 -.239E+01 -.376E+01   0.996E+02 -.108E-01 0.192E+01   -.507E+01 0.240E+01 0.184E+01
   -.436E+02 0.269E+02 0.801E+02   0.483E+02 -.295E+02 -.825E+02   -.472E+01 0.262E+01 0.240E+01
   0.543E+02 -.203E+02 -.728E+02   -.548E+02 0.201E+02 0.787E+02   0.488E+00 0.160E+00 -.586E+01
   0.453E+02 0.814E+02 -.889E+00   -.500E+02 -.845E+02 -.902E+00   0.469E+01 0.309E+01 0.180E+01
   -.482E+02 -.785E+02 -.132E+01   0.485E+02 0.841E+02 -.465E+00   -.303E+00 -.561E+01 0.179E+01
   -.447E+02 0.804E+02 -.102E+01   0.452E+02 -.860E+02 0.270E+01   -.464E+00 0.562E+01 -.169E+01
   0.473E+02 -.781E+02 -.144E+01   -.520E+02 0.811E+02 0.327E+01   0.474E+01 -.300E+01 -.183E+01
   0.462E+02 0.268E+02 0.753E+02   -.465E+02 -.270E+02 -.812E+02   0.325E+00 0.191E+00 0.589E+01
   -.461E+02 -.265E+02 -.755E+02   0.508E+02 0.293E+02 0.778E+02   -.470E+01 -.271E+01 -.232E+01
   -.457E+02 -.795E+02 0.223E+00   0.504E+02 0.826E+02 0.156E+01   -.470E+01 -.309E+01 -.178E+01
   0.461E+02 0.802E+02 0.363E+00   -.464E+02 -.858E+02 0.142E+01   0.307E+00 0.562E+01 -.178E+01
   -.469E+02 0.203E+02 0.771E+02   0.474E+02 -.201E+02 -.829E+02   -.520E+00 -.231E+00 0.586E+01
   0.474E+02 -.256E+02 -.746E+02   -.520E+02 0.284E+02 0.770E+02   0.461E+01 -.278E+01 -.240E+01
   0.918E+02 0.741E+00 -.219E+01   -.969E+02 0.177E+01 0.389E+01   0.507E+01 -.252E+01 -.169E+01
   -.922E+02 -.537E+01 0.247E+01   0.972E+02 0.813E+01 -.103E+01   -.499E+01 -.278E+01 -.145E+01
   0.602E-02 -.532E+02 0.748E+02   -.877E-02 0.536E+02 -.807E+02   0.166E-02 -.391E+00 0.589E+01
   -.253E+00 0.533E+02 -.756E+02   0.259E+00 -.587E+02 0.779E+02   -.540E-02 0.544E+01 -.229E+01
   -.337E+02 -.144E+03 -.113E+02   0.386E+02 0.149E+03 0.154E+02   -.493E+01 -.501E+01 -.409E+01
   0.124E+03 -.164E+03 -.193E+02   -.125E+03 0.166E+03 0.190E+02   0.459E+00 -.168E+01 0.329E+00
   -.744E+02 0.186E+03 -.214E+02   0.760E+02 -.187E+03 0.209E+02   -.153E+01 0.127E+01 0.482E+00
   0.820E+02 0.497E+02 0.182E+03   -.835E+02 -.505E+02 -.183E+03   0.145E+01 0.840E+00 0.105E+01
   -.122E+03 -.680E+02 -.151E+03   0.122E+03 0.683E+02 0.153E+03   -.366E+00 -.218E+00 -.192E+01
   -.133E+01 0.140E+03 -.155E+03   0.132E+01 -.140E+03 0.157E+03   0.119E-01 0.438E+00 -.191E+01
   -.187E+01 -.932E+02 0.179E+03   0.188E+01 0.950E+02 -.180E+03   -.136E-01 -.170E+01 0.104E+01
   0.201E+03 -.107E+02 -.456E+02   -.203E+03 0.101E+02 0.454E+02   0.176E+01 0.597E+00 0.172E+00
   -.208E+03 -.220E+02 -.303E+02   0.210E+03 0.216E+02 0.298E+02   -.188E+01 0.455E+00 0.528E+00
   -.728E+02 0.546E+02 0.192E+03   0.744E+02 -.552E+02 -.193E+03   -.154E+01 0.671E+00 0.104E+01
   0.141E+03 -.477E+02 -.143E+03   -.142E+03 0.478E+02 0.144E+03   0.438E+00 -.763E-01 -.181E+01
   0.854E+02 0.189E+03 -.137E+02   -.869E+02 -.190E+03 0.133E+02   0.144E+01 0.128E+01 0.432E+00
   -.119E+03 -.162E+03 -.147E+02   0.120E+03 0.164E+03 0.142E+02   -.371E+00 -.189E+01 0.439E+00
   -.107E+03 0.172E+03 0.401E+01   0.107E+03 -.174E+03 -.363E+01   -.447E+00 0.181E+01 -.365E+00
   0.937E+02 -.176E+03 0.403E+01   -.951E+02 0.177E+03 -.357E+01   0.144E+01 -.119E+01 -.456E+00
   0.112E+03 0.660E+02 0.157E+03   -.113E+03 -.662E+02 -.158E+03   0.396E+00 0.231E+00 0.189E+01
   -.906E+02 -.512E+02 -.175E+03   0.920E+02 0.521E+02 0.176E+03   -.141E+01 -.811E+00 -.106E+01
   -.889E+02 -.180E+03 0.970E+01   0.903E+02 0.181E+03 -.927E+01   -.142E+01 -.128E+01 -.412E+00
   0.113E+03 0.171E+03 0.101E+02   -.114E+03 -.173E+03 -.966E+01   0.390E+00 0.187E+01 -.418E+00
   -.109E+03 0.553E+02 0.165E+03   0.110E+03 -.554E+02 -.167E+03   -.458E+00 0.125E+00 0.184E+01
   0.988E+02 -.451E+02 -.168E+03   -.100E+03 0.459E+02 0.169E+03   0.139E+01 -.804E+00 -.107E+01
   0.199E+03 0.154E+02 -.478E+01   -.201E+03 -.147E+02 0.528E+01   0.183E+01 -.648E+00 -.487E+00
   -.205E+03 0.186E+01 0.682E+01   0.207E+03 -.117E+01 -.643E+01   -.181E+01 -.691E+00 -.375E+00
   -.364E+00 -.129E+03 0.154E+03   0.364E+00 0.129E+03 -.156E+03   0.181E-02 -.474E+00 0.188E+01
   -.779E+00 0.105E+03 -.177E+03   0.779E+00 -.107E+03 0.178E+03   -.233E-02 0.164E+01 -.106E+01
   0.207E+03 0.103E+03 -.167E+03   -.211E+03 -.105E+03 0.170E+03   0.413E+01 0.230E+01 -.338E+01
   0.757E+02 0.328E+02 -.602E+02   -.763E+02 -.331E+02 0.607E+02   0.605E+00 0.318E+00 -.489E+00
   -.205E+03 -.108E+03 0.163E+03   0.209E+03 0.111E+03 -.166E+03   -.396E+01 -.227E+01 0.325E+01
   -.708E+02 -.368E+02 0.564E+02   0.713E+02 0.371E+02 -.568E+02   -.526E+00 -.300E+00 0.432E+00
   -.593E+01 0.234E+03 0.155E+03   0.589E+01 -.239E+03 -.158E+03   0.465E-01 0.458E+01 0.320E+01
   -.248E+01 0.819E+02 0.510E+02   0.247E+01 -.824E+02 -.514E+02   0.544E-02 0.610E+00 0.421E+00
   -.103E+02 -.196E+03 -.223E+03   0.101E+02 0.201E+03 0.227E+03   0.193E+00 -.437E+01 -.356E+01
   -.457E+01 -.644E+02 -.951E+02   0.457E+01 0.651E+02 0.958E+02   -.123E-01 -.728E+00 -.706E+00
   0.235E+03 -.565E+02 0.178E+03   -.239E+03 0.592E+02 -.180E+03   0.401E+01 -.266E+01 0.272E+01
   0.945E+02 -.991E+01 0.679E+02   -.950E+02 0.102E+02 -.683E+02   0.539E+00 -.328E+00 0.413E+00
   -.196E+03 0.121E+03 -.160E+03   0.200E+03 -.123E+03 0.164E+03   -.394E+01 0.234E+01 -.327E+01
   -.658E+02 0.435E+02 -.548E+02   0.663E+02 -.438E+02 0.552E+02   -.549E+00 0.329E+00 -.453E+00
   -.186E+03 -.956E+02 0.148E+03   0.190E+03 0.980E+02 -.151E+03   -.399E+01 -.238E+01 0.326E+01
   -.546E+02 -.279E+02 0.428E+02   0.551E+02 0.283E+02 -.433E+02   -.590E+00 -.338E+00 0.478E+00
   0.187E+03 0.109E+03 -.153E+03   -.191E+03 -.111E+03 0.156E+03   0.403E+01 0.236E+01 -.330E+01
   0.597E+02 0.356E+02 -.492E+02   -.602E+02 -.359E+02 0.496E+02   0.587E+00 0.341E+00 -.481E+00
   0.188E+03 -.105E+03 0.154E+03   -.192E+03 0.108E+03 -.157E+03   0.406E+01 -.231E+01 0.328E+01
   0.613E+02 -.322E+02 0.495E+02   -.619E+02 0.325E+02 -.499E+02   0.581E+00 -.331E+00 0.460E+00
   -.188E+03 0.104E+03 -.136E+03   0.192E+03 -.107E+03 0.140E+03   -.389E+01 0.263E+01 -.325E+01
   -.556E+02 0.308E+02 -.397E+02   0.561E+02 -.312E+02 0.402E+02   -.590E+00 0.391E+00 -.491E+00
   -.133E+02 0.207E+03 0.149E+03   0.133E+02 -.211E+03 -.152E+03   -.566E-01 0.472E+01 0.290E+01
   -.485E+01 0.621E+02 0.425E+02   0.487E+01 -.627E+02 -.428E+02   -.103E-01 0.592E+00 0.367E+00
   -.642E-01 -.215E+03 -.155E+03   0.485E-01 0.220E+03 0.158E+03   0.175E-01 -.466E+01 -.333E+01
   -.257E-01 -.681E+02 -.512E+02   0.181E-01 0.687E+02 0.517E+02   0.938E-02 -.674E+00 -.482E+00
   0.508E+02 -.277E+01 -.370E+02   -.549E+02 0.467E+01 0.386E+02   0.418E+01 -.189E+01 -.168E+01
   -.560E+02 0.286E+02 0.249E+02   0.562E+02 -.288E+02 -.249E+02   -.144E+00 0.228E+00 -.355E-01
   0.422E+03 -.118E+03 -.223E+03   -.435E+03 0.155E+03 0.218E+03   0.132E+02 -.370E+02 0.518E+01
   0.127E+03 0.440E+03 -.237E+03   -.103E+03 -.475E+03 0.235E+03   -.238E+02 0.342E+02 0.242E+01
   -.129E+03 -.521E+02 0.499E+03   0.104E+03 0.371E+02 -.529E+03   0.250E+02 0.150E+02 0.299E+02
   -.456E+03 -.249E+03 -.379E+02   0.472E+03 0.258E+03 0.750E+02   -.161E+02 -.970E+01 -.371E+02
   -.185E+01 0.519E+03 -.534E+02   0.136E+01 -.538E+03 0.908E+02   0.483E+00 0.187E+02 -.374E+02
   -.276E+02 0.144E+03 0.487E+03   0.287E+02 -.115E+03 -.517E+03   -.112E+01 -.294E+02 0.298E+02
   0.286E+03 -.142E+03 -.414E+03   -.324E+03 0.125E+03 0.422E+03   0.378E+02 0.171E+02 -.774E+01
   -.358E+03 -.361E+03 -.186E+03   0.399E+03 0.363E+03 0.173E+03   -.408E+02 -.274E+01 0.131E+02
   0.862E+02 -.849E+02 0.535E+03   -.569E+02 0.811E+02 -.566E+03   -.293E+02 0.384E+01 0.308E+02
   0.533E+03 0.313E+02 -.234E+02   -.554E+03 -.399E+02 0.592E+02   0.207E+02 0.862E+01 -.358E+02
   -.110E+03 0.454E+03 -.223E+03   0.848E+02 -.487E+03 0.219E+03   0.253E+02 0.331E+02 0.423E+01
   -.444E+03 -.112E+03 -.228E+03   0.460E+03 0.151E+03 0.224E+03   -.162E+02 -.383E+02 0.330E+01
   -.397E+03 0.155E+03 0.190E+03   0.413E+03 -.193E+03 -.186E+03   -.156E+02 0.378E+02 -.373E+01
   -.104E+03 -.417E+03 0.212E+03   0.789E+02 0.450E+03 -.208E+03   0.251E+02 -.327E+02 -.377E+01
   0.423E+03 0.245E+03 0.466E+02   -.439E+03 -.254E+03 -.836E+02   0.162E+02 0.920E+01 0.370E+02
   0.103E+03 0.600E+02 -.475E+03   -.781E+02 -.454E+02 0.505E+03   -.249E+02 -.145E+02 -.299E+02
   0.106E+03 -.424E+03 0.217E+03   -.817E+02 0.457E+03 -.213E+03   -.247E+02 -.330E+02 -.355E+01
   0.424E+03 0.127E+03 0.217E+03   -.440E+03 -.165E+03 -.213E+03   0.161E+02 0.380E+02 -.378E+01
   -.406E+03 0.203E+03 0.893E+02   0.422E+03 -.211E+03 -.126E+03   -.157E+02 0.703E+01 0.371E+02
   -.116E+03 0.535E+02 -.466E+03   0.914E+02 -.393E+02 0.496E+03   0.242E+02 -.142E+02 -.305E+02
   0.306E+03 0.298E+03 0.224E+03   -.347E+03 -.294E+03 -.221E+03   0.411E+02 -.462E+01 -.297E+01
   -.336E+03 0.245E+03 0.205E+03   0.376E+03 -.238E+03 -.202E+03   -.404E+02 -.733E+01 -.297E+01
   -.526E+00 -.487E+03 0.411E+02   0.520E+00 0.506E+03 -.780E+02   0.684E-02 -.188E+02 0.369E+02
   0.977E+00 -.119E+03 -.477E+03   -.127E+01 0.905E+02 0.507E+03   0.301E+00 0.288E+02 -.298E+02
   0.134E+03 -.614E+03 0.194E+03   -.154E+03 0.609E+03 -.226E+03   0.202E+02 0.572E+01 0.324E+02
 -----------------------------------------------------------------------------------------------
   -.169E+02 -.710E+01 -.267E+02   -.227E-12 0.227E-12 -.173E-11   0.168E+02 0.710E+01 0.267E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.17078      3.55574      4.36996        -0.002444     -0.000317      0.002608
      9.17317      5.35335      1.79700         0.001457      0.001600     -0.001388
     10.76174      6.25429      4.37473         0.002201      0.000891     -0.000114
     27.57895     17.82140     10.57253         0.004329     -0.006598      0.000165
     25.98524     15.02794     10.57543         0.011502      0.000935     -0.003191
     27.58944     15.95090     13.19208         0.008411     -0.000800     -0.008954
      7.51155      6.53221      4.29372        -0.004113      0.008320      0.001051
     29.20856     15.07997     10.55114         0.006236     -0.002579     -0.002614
     22.75254      5.20731      6.75101        -0.005587      0.007384     -0.001081
     15.73058     17.44384      6.70271        -0.005393      0.018012     -0.002867
     21.01660     12.15236     13.96493         0.005822      0.005440     -0.002134
     13.98648      8.07409      2.46228         0.005253      0.005135     -0.004275
     18.37462     15.72595      2.47821         0.000435     -0.000897     -0.004993
     18.37324      7.61232     13.98868         0.001501     -0.006598      0.003044
     25.49323      9.37383      7.07485        -0.003721     -0.000637      0.008584
     11.38365      9.51592      6.93648        -0.013345     -0.008532     -0.002497
     15.63828     11.97070     13.89575        -0.006510     -0.004951      0.017772
     22.66219      7.70873      2.42010        -0.009689     -0.005819      0.000343
     20.98716     17.25960      6.76532         0.004415      0.002281      0.003599
     13.95189      5.06042      6.76669         0.001632     -0.006976      0.003467
     13.99045     16.37373      8.14164         0.003113      0.017656     -0.005787
     21.01102      4.13396      8.19389         0.001576      0.004527     -0.001681
     22.79344     13.17512     12.51423         0.003680      0.003081      0.002196
     15.76523      9.09744      1.01420         0.000062      0.000541     -0.005118
     15.73154      4.03861      8.21401        -0.001629     -0.003823     -0.000250
     22.76638     16.23726      8.21429        -0.000596      0.002303     -0.000081
     13.94534     13.15216     12.48001         0.003135     -0.012051      0.014613
     20.98141      8.91322      1.00326        -0.004902     -0.013226     -0.002376
     25.47031     11.51994      8.36680         0.003228     -0.008857      0.013305
     11.35747     11.64317      8.25546        -0.008367     -0.017655     -0.002581
     18.37037      5.56669     12.53123        -0.000773     -0.000404      0.005146
     18.37370     13.67958      1.02101         0.000122      0.003574     -0.000215
      8.48738      8.59918      3.89562        -0.016662      0.012999     -0.013041
     22.85169      4.16659      7.05861         0.006007      0.020868     -0.012362
     14.86240     18.01192      7.03337         0.015048      0.012513     -0.014827
     21.88053     12.65072     14.40305        -0.019905     -0.010467     -0.010130
     13.91771      8.03351      1.37599         0.002086      0.000113      0.012463
     18.37354     15.81079      1.39217         0.000031      0.005564      0.014215
     18.37275      6.61367     14.42373        -0.000396      0.005963     -0.002979
     26.42470      9.87168      7.34296        -0.017668     -0.016314      0.000189
     10.44164      9.95187      7.26681        -0.001362     -0.020171     -0.007626
     14.77468     12.45392     14.35103         0.010639     -0.014309      0.014990
     22.76206      7.73137      1.33545        -0.010813     -0.008582      0.014618
     21.84902     17.84145      7.08996        -0.009927     -0.001223     -0.006919
     13.88379      4.02269      7.09071        -0.000555      0.006117     -0.003070
     13.89378     17.41510      7.83469        -0.004404     -0.000181      0.002682
     21.88106      3.56866      7.86231        -0.010088      0.015711      0.001020
     22.86474     13.21707     13.60029         0.001609      0.003193     -0.014711
     14.90237      8.59965      0.57366         0.017204      0.012953     -0.002018
     14.86907      3.45657      7.89181         0.019340      0.001636      0.014920
     22.83454     17.27547      7.89197         0.005877     -0.014116      0.007837
     13.83832     13.11635     13.56393        -0.005649     -0.016850     -0.002253
     21.82924      8.40317      0.54753        -0.020856     -0.000400      0.004595
     26.41192     11.06568      8.06097        -0.016426      0.004957      0.015732
     10.42782     11.13802      7.99409         0.007124     -0.006594      0.012554
     18.37083      5.48113     13.61716         0.001986     -0.009545     -0.020761
     18.37273     14.67787      0.58525        -0.001908     -0.016086      0.002805
      6.63592      4.02946      5.76135        -0.005694      0.013190     -0.003828
      5.56316      3.43244      6.63461         0.003544      0.018070     -0.011215
     11.75006      6.79454      1.65398         0.003906      0.005975     -0.004182
     12.81272      7.39789      0.79076         0.000814      0.001798     -0.005996
      9.20446      2.38657      1.67443         0.002200      0.007252      0.002557
      9.19970      1.16399      0.81140         0.002429      0.005264      0.000206
      9.26929      8.08818      6.05978        -0.011067     -0.004860     -0.007048
      9.23655      9.30696      6.93261        -0.009887     -0.009977      0.002493
      6.51755      6.44037      1.57242         0.004139      0.001608      0.014387
      5.45389      7.09230      0.74032         0.000812     -0.005243      0.012416
     11.72459      3.86950      5.82007        -0.004681      0.003113     -0.003666
     12.78068      3.25659      6.68490        -0.007682      0.004615     -0.005751
     30.13173     17.51226      9.12196        -0.000288      0.000746      0.001118
     31.18112     18.14941      8.25845        -0.003120      0.004719     -0.000142
     25.02416     14.47155     13.32131         0.008637      0.004714     -0.006833
     23.96857     13.85616     14.18515         0.006263      0.004811     -0.006184
     25.00109     17.43277      9.15797         0.003162     -0.000524     -0.000624
     23.93819     18.04123      8.29778         0.003807     -0.002279      0.001763
     30.12685     14.45865     13.31247         0.003379     -0.008804     -0.008594
     31.14518     13.75638     14.15926        -0.001123     -0.003970      0.000159
     27.59604     12.99075      9.17627         0.009704     -0.006902      0.001528
     27.61517     11.70933      8.39457         0.005958     -0.002402      0.004231
     27.55108     18.90921     13.32875         0.002254     -0.002260     -0.001272
     27.54659     20.12725     14.19743         0.002290     -0.001384     -0.004364
      9.10613      5.41442      3.75936        -0.005200      0.011006      0.002461
     27.61041     15.95270     11.21418         0.012304     -0.001178     -0.005616
      6.52915      5.25067      5.38778        -0.011053      0.015148     -0.001782
      7.58808      3.23703      5.45899        -0.006706      0.026548     -0.005310
     10.77489      6.22539      1.06082         0.008945      0.004326     -0.000681
     11.90714      6.89797      2.91762         0.005024     -0.000657     -0.005271
      9.18894      2.20630      2.93958        -0.000432      0.001205     -0.003169
      9.22603      3.51381      1.07867         0.008905     -0.005222      0.002850
      8.18228      7.41369      5.90939        -0.019146      0.002681      0.000158
     10.38012      7.83934      5.48183        -0.022363     -0.012933      0.005631
      7.60293      6.16173      0.96709        -0.003996     -0.002397      0.020715
      6.26982      6.21305      2.81560        -0.007182      0.004919      0.016790
     10.74677      3.12502      5.47514         0.003667      0.004000     -0.000741
     11.88724      5.09346      5.49289         0.005558     -0.004506     -0.002411
     30.29573     16.28589      9.45358         0.005753      0.017187     -0.009099
     29.14299     18.24756      9.46534         0.007799      0.006452     -0.007350
     24.86384     14.38182     12.05685         0.008636      0.000470      0.005254
     26.00170     15.03968     13.91545         0.003086     -0.003665     -0.009562
     25.97926     18.18472      9.48786        -0.003377     -0.003172     -0.003233
     24.84619     16.20987      9.49349         0.005874      0.000380     -0.005453
     30.29192     14.42824     12.04295         0.008052     -0.010734      0.011969
     29.16004     15.03111     13.92414         0.007815     -0.011809     -0.003159
     26.44716     13.45783      9.48800         0.009902     -0.012812      0.000410
     28.72383     13.51544      9.47585        -0.003711     -0.018894     -0.004362
     27.55558     19.09882     12.06544         0.001462      0.001468      0.007067
     27.55119     17.77642     13.91890         0.006694      0.003293     -0.003658
      7.89447      8.01433      3.38390         0.002562      0.012915     -0.005220
 -----------------------------------------------------------------------------------
    total drift:                               -0.027776      0.001821      0.008840


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -743.68360468 eV

  energy  without entropy=     -743.68332629  energy(sigma->0) =     -743.68346548
 


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


    POTLOK:  cpu time    0.7806: real time    0.7819


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


 stress matrix after NEB project (eV)
     -3.13372     -1.57214     -0.55500
     -1.57214     -5.66779      1.22823
     -0.55500      1.22823     -5.07812
  FORCES: max atom, RMS     0.027892    0.014268
  FORCE total and by dimension    0.148278    0.026548
  Stress total and by dimension    8.735432    5.667794
 writing wavefunctions
     LOOP+:  cpu time  458.6067: real time  460.1117
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.430   0.474   9.899  10.803
  2        0.429   0.470   9.899  10.798
  3        0.431   0.473   9.899  10.804
  4        0.424   0.463   9.899  10.786
  5        0.424   0.462   9.898  10.784
  6        0.424   0.462   9.898  10.785
  7        0.373   0.535   7.141   8.050
  8        0.329   0.417   7.141   7.887
  9        0.642   0.047   0.000   0.688
 10        0.641   0.047   0.000   0.689
 11        0.641   0.047   0.000   0.688
 12        0.641   0.047   0.000   0.689
 13        0.641   0.047   0.000   0.688
 14        0.641   0.047   0.000   0.688
 15        0.642   0.047   0.000   0.688
 16        0.641   0.047   0.000   0.688
 17        0.641   0.047   0.000   0.689
 18        0.642   0.047   0.000   0.689
 19        0.641   0.047   0.000   0.688
 20        0.641   0.047   0.000   0.688
 21        0.641   0.047   0.000   0.688
 22        0.642   0.047   0.000   0.689
 23        0.642   0.047   0.000   0.689
 24        0.642   0.047   0.000   0.689
 25        0.641   0.047   0.000   0.689
 26        0.641   0.047   0.000   0.689
 27        0.641   0.047   0.000   0.688
 28        0.641   0.047   0.000   0.689
 29        0.641   0.047   0.000   0.688
 30        0.641   0.047   0.000   0.688
 31        0.641   0.047   0.000   0.689
 32        0.641   0.047   0.000   0.689
 33        0.625   0.117   0.000   0.743
 34        0.870   1.766   0.000   2.636
 35        0.871   1.766   0.000   2.637
 36        0.872   1.770   0.000   2.642
 37        0.872   1.770   0.000   2.642
 38        0.872   1.770   0.000   2.641
 39        0.872   1.770   0.000   2.642
 40        0.871   1.767   0.000   2.637
 41        0.871   1.766   0.000   2.637
 42        0.871   1.766   0.000   2.638
 43        0.871   1.766   0.000   2.637
 44        0.872   1.769   0.000   2.641
 45        0.872   1.770   0.000   2.642
 46        0.871   1.768   0.000   2.639
 47        0.870   1.765   0.000   2.635
 48        0.872   1.770   0.000   2.641
 49        0.872   1.769   0.000   2.641
 50        0.872   1.770   0.000   2.641
 51        0.872   1.769   0.000   2.641
 52        0.871   1.768   0.000   2.639
 53        0.870   1.766   0.000   2.637
 54        0.871   1.767   0.000   2.637
 55        0.871   1.768   0.000   2.639
 56        0.872   1.770   0.000   2.641
 57        0.872   1.769   0.000   2.641
 58        0.859   1.685   0.000   2.543
 59        0.864   1.761   0.000   2.625
 60        0.862   1.693   0.000   2.555
 61        0.867   1.771   0.000   2.639
 62        0.863   1.693   0.000   2.556
 63        0.867   1.771   0.000   2.638
 64        0.862   1.688   0.000   2.550
 65        0.865   1.765   0.000   2.630
 66        0.861   1.686   0.000   2.548
 67        0.866   1.764   0.000   2.630
 68        0.862   1.692   0.000   2.555
 69        0.867   1.771   0.000   2.638
 70        0.860   1.686   0.000   2.546
 71        0.865   1.765   0.000   2.630
 72        0.862   1.690   0.000   2.552
 73        0.867   1.771   0.000   2.637
 74        0.862   1.690   0.000   2.552
 75        0.867   1.771   0.000   2.637
 76        0.860   1.687   0.000   2.548
 77        0.865   1.766   0.000   2.632
 78        0.860   1.689   0.000   2.549
 79        0.866   1.764   0.000   2.630
 80        0.862   1.690   0.000   2.552
 81        0.867   1.771   0.000   2.638
 82        1.551   3.454   0.000   5.005
 83        1.547   3.467   0.000   5.014
 84        1.566   3.561   0.000   5.127
 85        1.567   3.581   0.000   5.148
 86        1.567   3.575   0.000   5.142
 87        1.567   3.575   0.000   5.142
 88        1.567   3.572   0.000   5.139
 89        1.567   3.575   0.000   5.143
 90        1.572   3.539   0.000   5.111
 91        1.570   3.569   0.000   5.139
 92        1.569   3.574   0.000   5.143
 93        1.573   3.538   0.000   5.111
 94        1.567   3.573   0.000   5.140
 95        1.567   3.574   0.000   5.142
 96        1.567   3.564   0.000   5.132
 97        1.566   3.573   0.000   5.139
 98        1.566   3.575   0.000   5.141
 99        1.566   3.575   0.000   5.141
100        1.566   3.576   0.000   5.142
101        1.566   3.575   0.000   5.141
102        1.567   3.567   0.000   5.134
103        1.566   3.573   0.000   5.139
104        1.566   3.573   0.000   5.139
105        1.567   3.566   0.000   5.134
106        1.566   3.576   0.000   5.142
107        1.566   3.576   0.000   5.142
108        1.578   3.472   0.000   5.050
------------------------------------------------
tot      103.216 184.988  73.676 361.880
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.001   0.003   0.006   0.010
  2        0.000   0.001   0.004   0.005
  3        0.000   0.001   0.004   0.005
  4        0.000   0.001   0.004   0.005
  5        0.000   0.001   0.004   0.005
  6        0.000   0.001   0.004   0.005
  7        0.013   0.018   1.561   1.592
  8        0.010   0.050   2.480   2.540
  9        0.000   0.000   0.000   0.000
 10        0.000   0.000   0.000   0.000
 11        0.000   0.000   0.000   0.000
 12        0.000   0.000   0.000   0.000
 13        0.000   0.000   0.000   0.000
 14        0.000   0.000   0.000   0.000
 15        0.000  -0.000   0.000   0.000
 16        0.000  -0.000   0.000   0.000
 17        0.000  -0.000   0.000   0.000
 18        0.000  -0.000   0.000   0.000
 19        0.000   0.000   0.000   0.000
 20        0.000   0.000   0.000   0.000
 21        0.000   0.000   0.000   0.000
 22        0.000  -0.000   0.000   0.000
 23        0.000   0.000   0.000   0.000
 24        0.000   0.000   0.000   0.000
 25        0.000   0.000   0.000   0.000
 26        0.000   0.000   0.000   0.000
 27       -0.000   0.000   0.000   0.000
 28        0.000  -0.000   0.000   0.000
 29        0.000  -0.000   0.000   0.000
 30       -0.000   0.000   0.000  -0.000
 31        0.000   0.000   0.000   0.000
 32        0.000   0.000   0.000   0.000
 33       -0.003   0.002   0.000  -0.000
 34        0.000   0.000   0.000   0.000
 35       -0.000  -0.000   0.000  -0.000
 36       -0.000   0.000   0.000  -0.000
 37       -0.000   0.000   0.000   0.000
 38       -0.000   0.000   0.000  -0.000
 39       -0.000   0.000   0.000   0.000
 40        0.000  -0.000   0.000  -0.000
 41       -0.000  -0.001   0.000  -0.001
 42       -0.000  -0.000   0.000  -0.000
 43        0.000  -0.000   0.000  -0.000
 44       -0.000   0.000   0.000  -0.000
 45       -0.000   0.000   0.000   0.000
 46        0.000  -0.000   0.000  -0.000
 47        0.000   0.000   0.000   0.000
 48        0.000   0.000   0.000   0.000
 49        0.000   0.000   0.000   0.000
 50        0.000   0.000   0.000   0.000
 51        0.000   0.000   0.000   0.000
 52       -0.000  -0.000   0.000  -0.000
 53        0.000   0.000   0.000   0.000
 54        0.000   0.000   0.000   0.000
 55       -0.000  -0.000   0.000  -0.000
 56        0.000   0.000   0.000   0.000
 57        0.000   0.000   0.000   0.000
 58        0.001  -0.000   0.000   0.001
 59        0.000  -0.000   0.000  -0.000
 60       -0.000  -0.000   0.000  -0.000
 61        0.000   0.001   0.000   0.001
 62       -0.000  -0.000   0.000  -0.000
 63        0.000   0.000   0.000   0.001
 64       -0.000  -0.003   0.000  -0.003
 65       -0.000  -0.001   0.000  -0.002
 66       -0.000  -0.002   0.000  -0.002
 67       -0.000  -0.001   0.000  -0.001
 68       -0.000  -0.000   0.000  -0.000
 69        0.000   0.000   0.000   0.001
 70        0.000  -0.001   0.000  -0.001
 71        0.001   0.003   0.000   0.004
 72       -0.000  -0.000   0.000  -0.000
 73        0.000   0.000   0.000   0.000
 74       -0.000  -0.000   0.000  -0.000
 75        0.000   0.000   0.000   0.000
 76        0.000  -0.001   0.000  -0.000
 77        0.001   0.003   0.000   0.004
 78        0.000  -0.001   0.000  -0.001
 79        0.001   0.003   0.000   0.004
 80       -0.000  -0.000   0.000  -0.000
 81        0.000   0.000   0.000   0.000
 82        0.010   0.120   0.000   0.130
 83        0.005   0.093   0.000   0.099
 84        0.003   0.017   0.000   0.020
 85        0.000   0.005   0.000   0.005
 86        0.000   0.004   0.000   0.004
 87        0.000   0.003   0.000   0.004
 88        0.000   0.003   0.000   0.003
 89        0.000   0.002   0.000   0.002
 90        0.000  -0.007   0.000  -0.007
 91       -0.000  -0.002   0.000  -0.002
 92       -0.000  -0.002   0.000  -0.002
 93        0.000  -0.006   0.000  -0.006
 94        0.000   0.003   0.000   0.004
 95        0.000   0.002   0.000   0.002
 96        0.005   0.058   0.000   0.063
 97        0.000   0.001   0.000   0.001
 98        0.000   0.001   0.000   0.001
 99        0.000   0.001   0.000   0.001
100        0.000   0.001   0.000   0.001
101        0.000   0.001   0.000   0.001
102        0.005   0.060   0.000   0.065
103        0.000   0.001   0.000   0.001
104        0.000   0.001   0.000   0.001
105        0.005   0.058   0.000   0.063
106        0.000   0.001   0.000   0.001
107        0.000   0.001   0.000   0.001
108        0.002   0.128   0.000   0.131
------------------------------------------------
tot        0.063   0.627   4.067   4.757
 

 total amount of memory used by VASP on root node   285515. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      54696. kBytes
   fftplans  :      15962. kBytes
   grid      :      46623. kBytes
   one-center:        342. kBytes
   wavefun   :     137892. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      607.106
                            User time (sec):      602.053
                          System time (sec):        5.053
                         Elapsed time (sec):      611.185
  
                   Maximum memory used (kb):      488680.
                   Average memory used (kb):           0.
  
                          Minor page faults:       180234
                          Major page faults:           10
                 Voluntary context switches:         7027
