 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.09.02  23:03:53
 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 Cr_pv 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 Cr_pv 02Aug2007               
   VRHFIN =Cr : p6d5s1                                                          
   LEXCH  = PE                                                                  
   EATOM  =  1647.9177 eV,  121.1185 Ry                                         
                                                                                
   TITEL  = PAW_PBE Cr_pv 02Aug2007                                             
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.080    partial core radius                                     
   POMASS =   51.996; ZVAL   =   12.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.500; RWIGS  =    1.323    wigner-seitz radius (au A)           
   ENMAX  =  265.681; ENMIN  =  199.261 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  519.424                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.356    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.447    radius for radial grids                                 
   RDEPT  =    1.882    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    8 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -5880.4963   2.0000                                         
     2  0  0.50      -667.0865   2.0000                                         
     2  1  1.50      -560.6250   6.0000                                         
     3  0  0.50       -73.9860   2.0000                                         
     3  1  1.50       -45.4378   6.0000                                         
     3  2  2.50        -2.9137   5.0000                                         
     4  0  0.50        -4.0071   1.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     1    -45.4377911     23  2.000                                             
     1      1.3605826     23  2.000                                             
     2     -2.9136672     23  2.300                                             
     2     -4.2742498     23  2.300                                             
     0     -4.0071320     23  2.300                                             
     0      9.4498803     23  2.300                                             
     3      2.7211652     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=           1  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=           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
    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 Cr_pv 02Aug2007               :
 energy of atom  2       EATOM=-1647.9177
 kinetic energy error for atom=    0.0057 (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 Cr  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 Cr  H  C  O                          
  positions in cartesian coordinates
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.288  0.123  0.295-  89 1.94  92 1.98  98 1.98  86 1.99
   2  0.288  0.295  0.122-  96 1.95  90 1.96  93 1.97  86 2.00
   3  0.291  0.294  0.295-  91 1.96  95 1.96  99 1.97  86 2.00
   4  0.707  0.880  0.707- 101 1.96 104 1.97 110 1.97  87 2.02
   5  0.704  0.705  0.708- 105 1.96 102 1.96 108 1.97  87 2.00
   6  0.703  0.706  0.883- 111 1.96 103 1.96 107 1.97  87 2.00
   7  0.109  0.318  0.289- 112 1.60  86 1.95  94 2.02  97 2.07  88 2.10
   8  0.882  0.702  0.708-  87 1.94 106 1.96 109 1.97 100 2.07
   9  0.924  0.175  0.452-  37 1.09
  10  0.159  0.942  0.449-  38 1.09
  11  0.447  0.453  0.933-  39 1.09
  12  0.448  0.451  0.165-  40 1.09
  13  0.450  0.932  0.166-  41 1.09
  14  0.451  0.165  0.933-  42 1.09
  15  0.938  0.408  0.491-  43 1.09
  16  0.163  0.456  0.454-  44 1.09
  17  0.160  0.456  0.932-  45 1.09
  18  0.934  0.411  0.166-  46 1.09
  19  0.453  0.931  0.450-  47 1.09
  20  0.451  0.164  0.452-  48 1.09
  21  0.063  0.845  0.545-  49 1.09
  22  0.829  0.078  0.548-  50 1.09
  23  0.542  0.550  0.836-  51 1.09
  24  0.543  0.549  0.069-  52 1.09
  25  0.546  0.068  0.549-  53 1.09
  26  0.548  0.835  0.548-  54 1.09
  27  0.058  0.562  0.842-  55 1.09
  28  0.832  0.519  0.076-  56 1.09
  29  0.835  0.517  0.574-  57 1.09
  30  0.060  0.563  0.537-  58 1.09
  31  0.546  0.069  0.837-  59 1.09
  32  0.545  0.836  0.070-  60 1.09
  33  0.146  0.521  0.207-  85 1.10
  34  0.144  0.633  0.143-  85 1.10
  35  0.245  0.548  0.162-  85 1.10
  36  0.152  0.584  0.251-  85 1.10
  37  0.954  0.102  0.473-   9 1.09  50 1.39  62 1.40
  38  0.086  0.971  0.471-  10 1.09  49 1.39  62 1.41
  39  0.469  0.474  0.962-  11 1.09  51 1.39  64 1.40
  40  0.469  0.474  0.093-  12 1.09  52 1.39  64 1.40
  41  0.471  0.962  0.094-  13 1.09  60 1.39  66 1.40
  42  0.472  0.093  0.962-  14 1.09  59 1.39  66 1.40
  43  0.964  0.442  0.502-  15 1.09  57 1.39  68 1.40
  44  0.091  0.469  0.481-  16 1.09  58 1.39  68 1.41
  45  0.088  0.469  0.963-  17 1.09  55 1.39  70 1.41
  46  0.960  0.444  0.095-  18 1.09  56 1.39  70 1.40
  47  0.474  0.961  0.472-  19 1.09  54 1.39  72 1.40
  48  0.473  0.092  0.473-  20 1.09  53 1.39  72 1.40
  49  0.033  0.917  0.524-  21 1.09  38 1.39  74 1.40
  50  0.901  0.049  0.526-  22 1.09  37 1.39  74 1.41
  51  0.521  0.528  0.909-  23 1.09  39 1.39  76 1.40
  52  0.522  0.528  0.040-  24 1.09  40 1.39  76 1.40
  53  0.525  0.039  0.527-  25 1.09  48 1.39  78 1.40
  54  0.526  0.907  0.526-  26 1.09  47 1.39  78 1.40
  55  0.032  0.529  0.913-  27 1.09  45 1.39  80 1.41
  56  0.904  0.504  0.045-  28 1.09  46 1.39  80 1.41
  57  0.907  0.503  0.548-  29 1.09  43 1.39  82 1.41
  58  0.034  0.529  0.527-  30 1.09  44 1.39  82 1.41
  59  0.525  0.039  0.909-  31 1.09  42 1.39  84 1.40
  60  0.524  0.908  0.040-  32 1.09  41 1.39  84 1.40
  61  0.107  0.120  0.387-  88 1.27  89 1.28  62 1.50
  62  0.048  0.064  0.445-  37 1.40  38 1.41  61 1.50
  63  0.386  0.388  0.112-  90 1.28  91 1.28  64 1.50
  64  0.442  0.446  0.055-  39 1.40  40 1.40  63 1.50
  65  0.388  0.112  0.113-  93 1.28  92 1.28  66 1.50
  66  0.445  0.054  0.055-  41 1.40  42 1.40  65 1.50
  67  0.119  0.365  0.413-  95 1.28  94 1.29  68 1.50
  68  0.057  0.425  0.468-  43 1.40  44 1.41  67 1.50
  69  0.114  0.367  0.108-  97 1.28  96 1.28  70 1.50
  70  0.053  0.427  0.054-  46 1.40  45 1.41  69 1.50
  71  0.389  0.111  0.387-  99 1.28  98 1.28  72 1.50
  72  0.446  0.053  0.445-  47 1.40  48 1.40  71 1.50
  73  0.883  0.898  0.610- 100 1.28 101 1.28  74 1.50
  74  0.940  0.956  0.552-  49 1.40  50 1.41  73 1.50
  75  0.605  0.613  0.890- 102 1.28 103 1.28  76 1.50
  76  0.548  0.556  0.947-  52 1.40  51 1.40  75 1.50
  77  0.609  0.888  0.612- 104 1.28 105 1.28  78 1.50
  78  0.553  0.946  0.554-  53 1.40  54 1.40  77 1.50
  79  0.878  0.611  0.900- 107 1.28 106 1.29  80 1.49
  80  0.939  0.547  0.953-  55 1.41  56 1.41  79 1.49
  81  0.880  0.611  0.610- 108 1.28 109 1.29  82 1.49
  82  0.941  0.547  0.561-  58 1.41  57 1.41  81 1.49
  83  0.608  0.889  0.890- 110 1.28 111 1.28  84 1.50
  84  0.551  0.947  0.948-  59 1.40  60 1.40  83 1.50
  85  0.172  0.572  0.191-  33 1.10  35 1.10  34 1.10  36 1.10
  86  0.238  0.255  0.254-   7 1.95   1 1.99   3 2.00   2 2.00
  87  0.753  0.746  0.751-   8 1.94   5 2.00   6 2.00   4 2.02
  88  0.073  0.204  0.362-  61 1.27   7 2.10
  89  0.191  0.076  0.367-  61 1.28   1 1.94
  90  0.363  0.367  0.073-  63 1.28   2 1.96
  91  0.366  0.364  0.196-  63 1.28   3 1.96
  92  0.365  0.073  0.197-  65 1.28   1 1.98
  93  0.366  0.196  0.073-  65 1.28   2 1.97
  94  0.088  0.320  0.407-  67 1.29   7 2.02
  95  0.199  0.364  0.374-  67 1.28   3 1.96
  96  0.195  0.366  0.067-  69 1.28   2 1.95
  97  0.084  0.323  0.190-  69 1.28   7 2.07
  98  0.365  0.072  0.365-  71 1.28   1 1.98
  99  0.369  0.195  0.364-  71 1.28   3 1.97
 100  0.921  0.814  0.632-  73 1.28   8 2.07
 101  0.798  0.937  0.633-  73 1.28   4 1.96
 102  0.627  0.636  0.806-  75 1.28   5 1.96
 103  0.627  0.636  0.930-  75 1.28   6 1.96
 104  0.631  0.927  0.636-  77 1.28   4 1.97
 105  0.632  0.804  0.634-  77 1.28   5 1.96
 106  0.913  0.646  0.816-  79 1.29   8 1.96
 107  0.794  0.627  0.941-  79 1.28   6 1.97
 108  0.796  0.627  0.638-  81 1.28   5 1.97
 109  0.915  0.648  0.623-  81 1.29   8 1.97
 110  0.631  0.927  0.806-  83 1.28   4 1.97
 111  0.630  0.805  0.930-  83 1.28   6 1.96
 112  0.085  0.424  0.246-   7 1.60
 

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
  0.013588  0.007767  0.005514      2.000000
 -0.013588  0.023554  0.016671      2.000000
  0.013588 -0.023554  0.016518      2.000000
 -0.013588 -0.007767  0.027675      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      4   k-points in BZ     NKDIM =      4   number of bands    NBANDS=    310
   number of dos      NEDOS =    301   number of ions     NIONS =    112
   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=  21776
   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  28  49  27
 NGX,Y,Z   is equivalent  to a cutoff of  12.65, 12.61, 12.61 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.30, 25.21, 25.22 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   137 NGY =  137 NGZ =  137
 SYSTEM =  unknown system                          
 POSCAR =  Zn Cr  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.  34.21 34.33 34.32*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 52.00  1.00 12.01 16.00
  Ionic Valenz
   ZVAL   =  12.00 12.00  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 =     482.0000    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 =  0.81E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      39.51       266.60
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.781862  1.477505  8.317352  0.611308
  Thomas-Fermi vector in A             =   1.885467
 
 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           69
 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 :     4424.67
      direct lattice vectors                 reciprocal lattice vectors
    18.398700000  0.000000000  0.000000000     0.054351666 -0.031573893 -0.022314542
     9.273388626 15.963318996  0.000000000     0.000000000  0.062643614 -0.022007686
     9.259655441  5.292592791 15.065061618     0.000000000  0.000000000  0.066378753

  length of vectors
    18.398700000 18.461400000 18.458300000     0.066700473  0.066396993  0.066378753


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     4424.67
      direct lattice vectors                 reciprocal lattice vectors
    18.398700000  0.000000000  0.000000000     0.054351666 -0.031573893 -0.022314542
     9.273388626 15.963318996  0.000000000     0.000000000  0.062643614 -0.022007686
     9.259655441  5.292592791 15.065061618     0.000000000  0.000000000  0.066378753

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.01358792  0.00776743  0.00551413       0.250
  -0.01358792  0.02355438  0.01667140       0.250
   0.01358792 -0.02355438  0.01651797       0.250
  -0.01358792 -0.00776743  0.02767525       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) 
   0.28831940  0.12306486  0.29457895
   0.28800482  0.29461050  0.12151294
   0.29078918  0.29381812  0.29532173
   0.70705056  0.87953813  0.70695828
   0.70400753  0.70520077  0.70768247
   0.70257273  0.70568037  0.88342885
   0.10948302  0.31837092  0.28903101
   0.88240887  0.70233910  0.70802100
   0.92447572  0.17454321  0.45249865
   0.15875862  0.94170546  0.44910603
   0.44710168  0.45268074  0.93275888
   0.44842372  0.45144144  0.16541917
   0.44967314  0.93228673  0.16588648
   0.45100440  0.16492218  0.93312197
   0.93806356  0.40838814  0.49088415
   0.16260179  0.45565521  0.45355473
   0.15953747  0.45577312  0.93220063
   0.93368237  0.41144123  0.16603251
   0.45282689  0.93115759  0.45029620
   0.45102006  0.16411723  0.45155076
   0.06318674  0.84539193  0.54468745
   0.82855730  0.07812699  0.54829912
   0.54193359  0.55042507  0.83642539
   0.54310278  0.54927217  0.06919919
   0.54592124  0.06816817  0.54916934
   0.54801052  0.83515480  0.54762338
   0.05848541  0.56199840  0.84199191
   0.83197373  0.51874551  0.07607802
   0.83534520  0.51693026  0.57364651
   0.06043348  0.56291201  0.53735592
   0.54618676  0.06866422  0.83686415
   0.54489695  0.83601241  0.06970632
   0.14620303  0.52119377  0.20730815
   0.14447608  0.63289234  0.14258753
   0.24505780  0.54782089  0.16232127
   0.15244582  0.58424332  0.25124690
   0.95433805  0.10241975  0.47297251
   0.08635346  0.97100694  0.47118427
   0.46856286  0.47419274  0.96187260
   0.46927988  0.47353037  0.09334247
   0.47116450  0.96152756  0.09380446
   0.47194703  0.09283118  0.96238770
   0.96428127  0.44216127  0.50179350
   0.09091664  0.46888883  0.48087357
   0.08779493  0.46934236  0.96286231
   0.96039795  0.44431297  0.09496675
   0.47363023  0.96051014  0.47220716
   0.47262820  0.09200885  0.47296919
   0.03321450  0.91747521  0.52431780
   0.90100768  0.04876412  0.52624544
   0.52104129  0.52841880  0.90850408
   0.52171516  0.52777082  0.04001178
   0.52528662  0.03876790  0.52714155
   0.52640811  0.90725395  0.52626867
   0.03153662  0.52861666  0.91284061
   0.90387997  0.50407340  0.04500546
   0.90717895  0.50261764  0.54766055
   0.03404145  0.52873329  0.52720130
   0.52476904  0.03939350  0.90894749
   0.52401652  0.90809415  0.04038351
   0.10724631  0.11974334  0.38717864
   0.04760292  0.06403349  0.44485248
   0.38593682  0.38802115  0.11220863
   0.44242430  0.44635125  0.05461644
   0.38752809  0.11203475  0.11273369
   0.44472638  0.05433757  0.05524173
   0.11864511  0.36505794  0.41304776
   0.05667277  0.42501771  0.46764163
   0.11428978  0.36716951  0.10778383
   0.05286629  0.42665670  0.05440867
   0.38920554  0.11099345  0.38716868
   0.44635343  0.05330700  0.44512463
   0.88314821  0.89764496  0.60966096
   0.93989946  0.95573217  0.55246505
   0.60473162  0.61349591  0.89003619
   0.54793753  0.55556190  0.94724803
   0.60941279  0.88826032  0.61240440
   0.55260196  0.94593107  0.55420484
   0.87823348  0.61090095  0.90031361
   0.93888016  0.54690917  0.95344847
   0.88018230  0.61105404  0.61005061
   0.94146821  0.54654866  0.56080819
   0.60820365  0.88869296  0.89032560
   0.55125002  0.94656385  0.94753545
   0.17211614  0.57151974  0.19080971
   0.23796441  0.25519079  0.25432488
   0.75310811  0.74573848  0.75074900
   0.07291122  0.20401593  0.36239679
   0.19106638  0.07558549  0.36729156
   0.36255777  0.36657276  0.07320647
   0.36576519  0.36421469  0.19596535
   0.36468132  0.07320788  0.19669551
   0.36594594  0.19588349  0.07327019
   0.08821080  0.31994312  0.40670726
   0.19930422  0.36366600  0.37415380
   0.19509687  0.36595373  0.06683942
   0.08389659  0.32293384  0.18955249
   0.36545777  0.07245349  0.36548473
   0.36856151  0.19476660  0.36383655
   0.92138789  0.81350189  0.63213814
   0.79829693  0.93659268  0.63292273
   0.62724385  0.63582638  0.80611353
   0.62651876  0.63606123  0.92954283
   0.63107237  0.92690104  0.63606311
   0.63195356  0.80438572  0.63397550
   0.91326676  0.64639486  0.81612411
   0.79430833  0.62722173  0.94065795
   0.79641032  0.62650670  0.63750486
   0.91453356  0.64766625  0.62309669
   0.63100994  0.92715600  0.80633125
   0.62970316  0.80482430  0.93021193
   0.08545280  0.42405436  0.24554032
 
 position of ions in cartesian coordinates  (Angst):
   9.17363000  3.52361000  4.43785000
   9.15612000  5.34608000  1.83060000
  10.80941000  6.25333000  4.44904000
  27.71130000 17.78199000 10.65037000
  26.04532000 15.00282000 10.66128000
  27.65072000 15.94063000 13.30891000
   7.64305000  6.61198000  4.35427000
  29.30427000 14.95893000 10.66638000
  22.81774000  5.18118000  6.81692000
  15.81232000 17.40968000  6.76581000
  21.06100000 12.16300000 14.05207000
  13.96853000  8.08200000  2.49205000
  18.45491000 15.76036000  2.49909000
  18.46767000  7.57134000 14.05754000
  25.59171000  9.11728000  7.39520000
  11.41689000  9.67425000  6.83283000
  15.79370000 12.20941000 14.04366000
  22.53140000  7.44671000  2.50129000
  21.13600000 17.24760000  6.78374000
  14.00131000  5.00973000  6.80264000
  14.04582000 16.37807000  8.20575000
  21.04594000  4.14909000  8.26016000
  22.82019000 13.21347000 12.60080000
  15.72676000  9.13445000  1.04249000
  15.76151000  3.99472000  8.27327000
  22.89820000 16.23019000  8.24998000
  14.08424000 13.42768000 12.68466000
  20.82222000  8.68355000  1.14612000
  25.47473000 11.28800000  8.64202000
  11.30773000 11.82995000  8.09530000
  18.43495000  5.52529000 12.60741000
  18.42352000 13.71446000  1.05013000
   9.44278000  9.41718000  3.12311000
   9.84754000 10.85772000  2.14809000
  11.09194000  9.60414000  2.44538000
  10.54918000 10.65621000  3.78505000
  22.88792000  4.13821000  7.12536000
  14.95632000 17.99428000  7.09842000
  21.92493000 12.66049000 14.49067000
  13.88969000  8.05314000  1.40621000
  18.45403000 15.84564000  1.41317000
  18.45545000  6.57542000 14.49843000
  26.48829000  9.71415000  7.55955000
  10.47366000 10.03009000  7.24439000
  14.88348000 12.58830000 14.50558000
  22.66972000  7.59533000  1.43068000
  21.99384000 17.83213000  7.11383000
  13.92851000  3.97200000  7.12531000
  13.97421000 17.42095000  7.89888000
  21.90243000  3.56364000  7.92792000
  22.89915000 13.24366000 13.68667000
  14.86360000  8.63674000  0.60278000
  14.90525000  3.40881000  7.94142000
  22.97161000 17.26811000  7.92827000
  13.93489000 13.26977000 13.75200000
  21.72142000  8.28488000  0.67801000
  26.42303000 10.92199000  8.25054000
  10.41117000 11.23060000  7.94232000
  18.43692000  5.43954000 13.69335000
  18.43627000 14.70993000  0.60838000
   6.66876000  3.96068000  5.83287000
   5.58882000  3.37661000  6.70173000
  11.73802000  6.78798000  1.69043000
  12.78495000  7.41431000  0.82280000
   9.21283000  2.38510000  1.69834000
   9.19780000  1.15978000  0.83222000
   9.39292000  8.01363000  6.22259000
   9.31426000  9.25973000  7.04505000
   6.50573000  6.43170000  1.62377000
   5.43303000  7.09882000  0.81967000
  11.77521000  3.82095000  5.83272000
  12.82836000  3.20682000  6.70583000
  30.21824000 17.55608000  9.18458000
  31.27144000 18.18063000  8.32292000
  25.05689000 14.50403000 13.40845000
  24.00447000 13.88201000 14.27035000
  25.12024000 17.42079000  9.22591000
  24.07089000 18.03338000  8.34913000
  30.16007000 14.51700000 13.56328000
  31.17448000 13.77670000 14.36376000
  27.50961000 12.98320000  9.19045000
  27.58304000 11.69286000  8.44861000
  27.67546000 18.89862000 13.41281000
  27.69399000 20.12522000 14.27468000
  10.23347000 10.13323000  2.87456000
   9.09968000  5.41973000  3.83142000
  27.72341000 15.87787000 11.31008000
   6.58906000  5.17479000  5.45953000
   7.61730000  3.15052000  5.53327000
  10.74783000  6.23917000  1.10286000
  11.92168000  6.85124000  2.95223000
   9.20988000  2.20967000  2.96323000
   9.22789000  3.51474000  1.10382000
   8.35589000  7.25989000  6.12707000
  10.50389000  7.78556000  5.63665000
   7.60207000  6.19559000  1.00694000
   6.29347000  6.15832000  2.85562000
  10.78010000  3.09096000  5.50605000
  11.95620000  5.03476000  5.48122000
  30.34964000 16.33184000  9.52320000
  29.23366000 18.30093000  9.53502000
  24.90107000 14.41633000 12.14415000
  26.03282000 15.07334000 14.00362000
  26.09615000 18.16284000  9.58233000
  24.95690000 16.19604000  9.55088000
  30.35422000 14.63802000 12.29496000
  29.14088000 14.99106000 14.17107000
  26.36583000 13.37518000  9.60405000
  28.60195000 13.63670000  9.38699000
  27.67399000 19.06807000 12.14743000
  27.66261000 17.77090000 14.01370000
   7.77826000  8.06886000  3.69908000
 


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


 k-point  1 :   0.2500 0.2500 0.2500  plane waves:  119132
 k-point  2 :  -0.2500 0.2500 0.2500  plane waves:  119143
 k-point  3 :   0.2500-0.2500 0.2500  plane waves:  119160
 k-point  4 :  -0.2500-0.2500 0.2500  plane waves:  119145

 maximum and minimum number of plane-waves per node :     11973    11868

 maximum number of plane-waves:    119160
 maximum index in each direction: 
   IXMAX=   34   IYMAX=   34   IZMAX=   34
   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 138

 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   292402. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      55877. kBytes
   fftplans  :      15967. kBytes
   grid      :      46623. kBytes
   one-center:        373. kBytes
   wavefun   :     143562. kBytes
 
     INWAV:  cpu time   18.8352: real time   19.7047
 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          744 (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    0.0058: real time    0.0058


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


    POTLOK:  cpu time    0.7529: real time    0.7551
    SETDIJ:  cpu time    0.0277: real time    0.0277
    TRIAL :  cpu time   25.0576: real time   25.2038
    CORREC:  cpu time    9.1491: real time    9.1965
    CHARGE:  cpu time    2.5084: real time    2.5180
    --------------------------------------------
      LOOP:  cpu time   37.5480: real time   37.7543

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7661879E+03  (-0.2198989E-04)
 number of electron     482.0000015 magnetization       6.0000000
 augmentation part       83.2020902 magnetization       3.5389973

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       290.35590156
  Ewald energy   TEWEN  =     33844.11993835
  -Hartree energ DENC   =    -62686.96134392
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1967.40959655
  PAW double counting   =     46653.06285228   -47913.41069920
  entropy T*S    EENTRO =        -0.00046796
  eigenvalues    EBANDS =     -5943.17391039
  atomic energy  EATOM  =     33022.41019054
  ---------------------------------------------------
  free energy    TOTEN  =      -766.18793323 eV

  energy without entropy =     -766.18746527  energy(sigma->0) =     -766.18769925


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




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


    POTLOK:  cpu time    0.7373: real time    0.7430
    SETDIJ:  cpu time    0.0266: real time    0.0268
    TRIAL :  cpu time   24.9375: real time   25.0847
    CORREC:  cpu time    8.9065: real time    8.9752
    CHARGE:  cpu time    2.5061: real time    2.5132
    --------------------------------------------
      LOOP:  cpu time   37.1152: real time   37.3474

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3022576E-04  (-0.3876553E-05)
 number of electron     482.0000015 magnetization       6.0000000
 augmentation part       83.2020617 magnetization       3.5389766

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       290.35590156
  Ewald energy   TEWEN  =     33844.11993835
  -Hartree energ DENC   =    -62686.97851682
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1967.40923527
  PAW double counting   =     46653.06438996   -47913.41118993
  entropy T*S    EENTRO =        -0.00047230
  eigenvalues    EBANDS =     -5943.15744443
  atomic energy  EATOM  =     33022.41019054
  ---------------------------------------------------
  free energy    TOTEN  =      -766.18796346 eV

  energy without entropy =     -766.18749115  energy(sigma->0) =     -766.18772731


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




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


    POTLOK:  cpu time    0.7475: real time    0.7490
    SETDIJ:  cpu time    0.0272: real time    0.0272
    TRIAL :  cpu time   25.1066: real time   25.2668
    CORREC:  cpu time    8.9755: real time    9.0042
    CHARGE:  cpu time    2.5424: real time    2.5530
    --------------------------------------------
      LOOP:  cpu time   37.4003: real time   37.6029

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4658825E-05  (-0.4252785E-06)
 number of electron     482.0000015 magnetization       6.0000000
 augmentation part       83.2020393 magnetization       3.5389685

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       290.35590156
  Ewald energy   TEWEN  =     33844.11993835
  -Hartree energ DENC   =    -62686.98530776
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1967.40903214
  PAW double counting   =     46653.06695058   -47913.41301906
  entropy T*S    EENTRO =        -0.00047416
  eigenvalues    EBANDS =     -5943.15118217
  atomic energy  EATOM  =     33022.41019054
  ---------------------------------------------------
  free energy    TOTEN  =      -766.18796811 eV

  energy without entropy =     -766.18749395  energy(sigma->0) =     -766.18773103


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




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


    POTLOK:  cpu time    0.8215: real time    0.8244
    SETDIJ:  cpu time    0.0261: real time    0.0262
    TRIAL :  cpu time   25.0525: real time   25.1717
    CORREC:  cpu time    8.9433: real time    8.9921
    CHARGE:  cpu time    2.5068: real time    2.5156
    --------------------------------------------
      LOOP:  cpu time   37.3511: real time   37.5310

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4227404E-06  (-0.1347742E-05)
 number of electron     482.0000015 magnetization       6.0000000
 augmentation part       83.2018946 magnetization       3.5389508

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       290.35590156
  Ewald energy   TEWEN  =     33844.11993835
  -Hartree energ DENC   =    -62686.98456289
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1967.40887756
  PAW double counting   =     46653.07203118   -47913.41725035
  entropy T*S    EENTRO =        -0.00047971
  eigenvalues    EBANDS =     -5943.15262033
  atomic energy  EATOM  =     33022.41019054
  ---------------------------------------------------
  free energy    TOTEN  =      -766.18796854 eV

  energy without entropy =     -766.18748882  energy(sigma->0) =     -766.18772868


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




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


    POTLOK:  cpu time    0.7438: real time    0.7450
    SETDIJ:  cpu time    0.0261: real time    0.0262
    TRIAL :  cpu time   25.1766: real time   25.2657
    CORREC:  cpu time    9.2106: real time    9.2559
    CHARGE:  cpu time    2.5213: real time    2.5276
    --------------------------------------------
      LOOP:  cpu time   37.6792: real time   37.8213

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1218526E-05  (-0.2886998E-05)
 number of electron     482.0000015 magnetization       6.0000000
 augmentation part       83.2016024 magnetization       3.5389414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       290.35590156
  Ewald energy   TEWEN  =     33844.11993835
  -Hartree energ DENC   =    -62686.95339523
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1967.40789005
  PAW double counting   =     46653.11920905   -47913.45772797
  entropy T*S    EENTRO =        -0.00048695
  eigenvalues    EBANDS =     -5943.18949640
  atomic energy  EATOM  =     33022.41019054
  ---------------------------------------------------
  free energy    TOTEN  =      -766.18796976 eV

  energy without entropy =     -766.18748281  energy(sigma->0) =     -766.18772628


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




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


    POTLOK:  cpu time    0.7721: real time    0.7736
    SETDIJ:  cpu time    0.0260: real time    0.0260
    TRIAL :  cpu time   25.1894: real time   25.2632
    CORREC:  cpu time    8.9657: real time    8.9993
    CHARGE:  cpu time    2.5075: real time    2.5174
    --------------------------------------------
      LOOP:  cpu time   37.4615: real time   37.5802

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2458422E-05  (-0.4656114E-06)
 number of electron     482.0000015 magnetization       6.0000000
 augmentation part       83.2015757 magnetization       3.5389510

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       290.35590156
  Ewald energy   TEWEN  =     33844.11993835
  -Hartree energ DENC   =    -62686.87162178
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1967.40587963
  PAW double counting   =     46653.23162434   -47913.55571481
  entropy T*S    EENTRO =        -0.00048707
  eigenvalues    EBANDS =     -5943.28368310
  atomic energy  EATOM  =     33022.41019054
  ---------------------------------------------------
  free energy    TOTEN  =      -766.18797221 eV

  energy without entropy =     -766.18748515  energy(sigma->0) =     -766.18772868


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




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


    POTLOK:  cpu time    0.7441: real time    0.7450
    SETDIJ:  cpu time    0.0266: real time    0.0266
    TRIAL :  cpu time   25.0956: real time   25.2568
    CORREC:  cpu time    8.9542: real time    8.9803
    CHARGE:  cpu time    2.5077: real time    2.5192
    --------------------------------------------
      LOOP:  cpu time   37.3293: real time   37.5289

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4021567E-06  (-0.3963663E-06)
 number of electron     482.0000015 magnetization       6.0000000
 augmentation part       83.2016218 magnetization       3.5389790

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       290.35590156
  Ewald energy   TEWEN  =     33844.11993835
  -Hartree energ DENC   =    -62686.85813218
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1967.40566370
  PAW double counting   =     46653.25610111   -47913.57851659
  entropy T*S    EENTRO =        -0.00048800
  eigenvalues    EBANDS =     -5943.29863206
  atomic energy  EATOM  =     33022.41019054
  ---------------------------------------------------
  free energy    TOTEN  =      -766.18797262 eV

  energy without entropy =     -766.18748461  energy(sigma->0) =     -766.18772861


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


  average scaling for gradient   0.9823


 average (electrostatic) potential at core
  the test charge radii are     0.9521  1.0025  0.5201  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -41.7118       2 -41.7304       3 -41.7645       4 -41.8789       5 -41.8706
       6 -41.8690       7 -80.5684       8 -79.0130       9 -40.8092      10 -40.7455
      11 -40.8673      12 -40.8658      13 -40.8759      14 -40.8767      15 -40.9277
      16 -40.9065      17 -40.8380      18 -40.8608      19 -40.8802      20 -40.8752
      21 -40.8446      22 -40.8043      23 -40.8895      24 -40.8840      25 -40.8952
      26 -40.8837      27 -40.9719      28 -40.8873      29 -40.9294      30 -41.0127
      31 -40.8949      32 -40.8821      33 -39.4955      34 -39.6510      35 -39.6905
      36 -39.6679      37 -57.6977      38 -57.6473      39 -57.7644      40 -57.7602
      41 -57.7743      42 -57.7772      43 -57.8410      44 -57.8151      45 -57.7455
      46 -57.7737      47 -57.7763      48 -57.7748      49 -57.6924      50 -57.7017
      51 -57.7769      52 -57.7716      53 -57.7868      54 -57.7810      55 -57.8063
      56 -57.7879      57 -57.8376      58 -57.8575      59 -57.7880      60 -57.7802
      61 -60.5024      62 -57.9742      63 -60.6839      64 -58.0758      65 -60.6931
      66 -58.0993      67 -60.6898      68 -58.1388      69 -60.5392      70 -58.0580
      71 -60.6942      72 -58.0968      73 -60.6025      74 -58.0217      75 -60.7601
      76 -58.0951      77 -60.7651      78 -58.1089      79 -60.7754      80 -58.1503
      81 -60.7934      82 -58.2010      83 -60.7666      84 -58.1108      85 -56.0003
      86 -79.1227      87 -79.2702      88 -79.1197      89 -79.2456      90 -79.4194
      91 -79.4258      92 -79.4226      93 -79.4215      94 -79.3775      95 -79.4657
      96 -79.3333      97 -79.1762      98 -79.4231      99 -79.4271     100 -79.3463
     101 -79.3790     102 -79.5058     103 -79.5033     104 -79.4961     105 -79.5080
     106 -79.7661     107 -79.5406     108 -79.5548     109 -79.7669     110 -79.4973
     111 -79.5083     112 -78.9876
 
 
 
 E-fermi :  -2.7359     XC(G=0):  -3.1018     alpha+bet : -1.9981


 spin component 1

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -48.2888      1.00000
      2     -47.9347      1.00000
      3     -47.7353      1.00000
      4     -47.2909      1.00000
      5     -47.1529      1.00000
      6     -46.8792      1.00000
      7     -26.0511      1.00000
      8     -26.0244      1.00000
      9     -25.9554      1.00000
     10     -25.9322      1.00000
     11     -25.9265      1.00000
     12     -25.9018      1.00000
     13     -25.8742      1.00000
     14     -25.8606      1.00000
     15     -25.8552      1.00000
     16     -25.7883      1.00000
     17     -25.7265      1.00000
     18     -25.6205      1.00000
     19     -23.7760      1.00000
     20     -23.7629      1.00000
     21     -23.7288      1.00000
     22     -23.7161      1.00000
     23     -23.6930      1.00000
     24     -23.6722      1.00000
     25     -23.6587      1.00000
     26     -23.6179      1.00000
     27     -23.5970      1.00000
     28     -23.5153      1.00000
     29     -23.4487      1.00000
     30     -23.3828      1.00000
     31     -22.2090      1.00000
     32     -22.1005      1.00000
     33     -20.8815      1.00000
     34     -20.3766      1.00000
     35     -20.3277      1.00000
     36     -20.3255      1.00000
     37     -20.3230      1.00000
     38     -20.3151      1.00000
     39     -20.2109      1.00000
     40     -18.0841      1.00000
     41     -18.0202      1.00000
     42     -18.0133      1.00000
     43     -18.0046      1.00000
     44     -18.0034      1.00000
     45     -17.8849      1.00000
     46     -17.4600      1.00000
     47     -17.4077      1.00000
     48     -17.4070      1.00000
     49     -17.4037      1.00000
     50     -17.4010      1.00000
     51     -17.2993      1.00000
     52     -15.4052      1.00000
     53     -15.3456      1.00000
     54     -15.3155      1.00000
     55     -15.2999      1.00000
     56     -15.2811      1.00000
     57     -15.1485      1.00000
     58     -14.9928      1.00000
     59     -13.9498      1.00000
     60     -13.9096      1.00000
     61     -13.9071      1.00000
     62     -13.8972      1.00000
     63     -13.8889      1.00000
     64     -13.7887      1.00000
     65     -13.5357      1.00000
     66     -13.4029      1.00000
     67     -13.3556      1.00000
     68     -13.3291      1.00000
     69     -13.2597      1.00000
     70     -13.1546      1.00000
     71     -12.6752      1.00000
     72     -12.6227      1.00000
     73     -12.5971      1.00000
     74     -12.5901      1.00000
     75     -12.5487      1.00000
     76     -12.4674      1.00000
     77     -11.8349      1.00000
     78     -11.8065      1.00000
     79     -11.7736      1.00000
     80     -11.7446      1.00000
     81     -11.7162      1.00000
     82     -11.6986      1.00000
     83     -11.6600      1.00000
     84     -11.6355      1.00000
     85     -11.5949      1.00000
     86     -11.5418      1.00000
     87     -11.5247      1.00000
     88     -11.4664      1.00000
     89     -11.4357      1.00000
     90     -11.3586      1.00000
     91     -11.3350      1.00000
     92     -11.2338      1.00000
     93     -11.0312      1.00000
     94     -10.9420      1.00000
     95     -10.8115      1.00000
     96     -10.7948      1.00000
     97     -10.7818      1.00000
     98     -10.7758      1.00000
     99     -10.7177      1.00000
    100     -10.5715      1.00000
    101     -10.1996      1.00000
    102     -10.1751      1.00000
    103     -10.1720      1.00000
    104     -10.1552      1.00000
    105     -10.1370      1.00000
    106     -10.1203      1.00000
    107     -10.0840      1.00000
    108     -10.0524      1.00000
    109     -10.0284      1.00000
    110     -10.0002      1.00000
    111      -9.9721      1.00000
    112      -9.9458      1.00000
    113      -9.8885      1.00000
    114      -9.8696      1.00000
    115      -9.8457      1.00000
    116      -9.8303      1.00000
    117      -9.7970      1.00000
    118      -9.7887      1.00000
    119      -9.7851      1.00000
    120      -9.7725      1.00000
    121      -9.7481      1.00000
    122      -9.7416      1.00000
    123      -9.7308      1.00000
    124      -9.7117      1.00000
    125      -9.7043      1.00000
    126      -9.6733      1.00000
    127      -9.6592      1.00000
    128      -9.6251      1.00000
    129      -9.5804      1.00000
    130      -9.5269      1.00000
    131      -9.4404      1.00000
    132      -9.4267      1.00000
    133      -9.3258      1.00000
    134      -9.3014      1.00000
    135      -9.2622      1.00000
    136      -9.2325      1.00000
    137      -9.2290      1.00000
    138      -9.2045      1.00000
    139      -9.1599      1.00000
    140      -9.1331      1.00000
    141      -9.1177      1.00000
    142      -9.1130      1.00000
    143      -9.1023      1.00000
    144      -9.0988      1.00000
    145      -9.0829      1.00000
    146      -9.0569      1.00000
    147      -9.0504      1.00000
    148      -8.9991      1.00000
    149      -8.9180      1.00000
    150      -8.8769      1.00000
    151      -8.8585      1.00000
    152      -8.7674      1.00000
    153      -8.7404      1.00000
    154      -8.7191      1.00000
    155      -8.5399      1.00000
    156      -8.5335      1.00000
    157      -8.4955      1.00000
    158      -8.4464      1.00000
    159      -8.4169      1.00000
    160      -8.3883      1.00000
    161      -8.3555      1.00000
    162      -8.3308      1.00000
    163      -8.2881      1.00000
    164      -8.2573      1.00000
    165      -8.2286      1.00000
    166      -8.1909      1.00000
    167      -8.0735      1.00000
    168      -7.9817      1.00000
    169      -7.9738      1.00000
    170      -7.9356      1.00000
    171      -7.8963      1.00000
    172      -7.8357      1.00000
    173      -7.8145      1.00000
    174      -7.8008      1.00000
    175      -7.7615      1.00000
    176      -7.7175      1.00000
    177      -7.7124      1.00000
    178      -7.6426      1.00000
    179      -7.5121      1.00000
    180      -7.4323      1.00000
    181      -7.4210      1.00000
    182      -7.2332      1.00000
    183      -7.1930      1.00000
    184      -7.1145      1.00000
    185      -7.0620      1.00000
    186      -7.0564      1.00000
    187      -7.0489      1.00000
    188      -7.0303      1.00000
    189      -6.9688      1.00000
    190      -6.9399      1.00000
    191      -6.8494      1.00000
    192      -6.7922      1.00000
    193      -6.7878      1.00000
    194      -6.6887      1.00000
    195      -6.6173      1.00000
    196      -6.5731      1.00000
    197      -6.4839      1.00000
    198      -6.4365      1.00000
    199      -6.3251      1.00000
    200      -6.3191      1.00000
    201      -6.3139      1.00000
    202      -6.1974      1.00000
    203      -6.1825      1.00000
    204      -6.1783      1.00000
    205      -6.1373      1.00000
    206      -6.0479      1.00000
    207      -6.0309      1.00000
    208      -5.9611      1.00000
    209      -5.9066      1.00000
    210      -5.8752      1.00000
    211      -5.8669      1.00000
    212      -5.8440      1.00000
    213      -5.8013      1.00000
    214      -5.7589      1.00000
    215      -5.7225      1.00000
    216      -5.7032      1.00000
    217      -5.6860      1.00000
    218      -5.6650      1.00000
    219      -5.6515      1.00000
    220      -5.6347      1.00000
    221      -5.6100      1.00000
    222      -5.5992      1.00000
    223      -5.5189      1.00000
    224      -5.4838      1.00000
    225      -5.4707      1.00000
    226      -5.4075      1.00000
    227      -5.4043      1.00000
    228      -5.3931      1.00000
    229      -5.3887      1.00000
    230      -5.3746      1.00000
    231      -5.3515      1.00000
    232      -5.3316      1.00000
    233      -5.3162      1.00000
    234      -5.2964      1.00000
    235      -5.2953      1.00000
    236      -5.2935      1.00000
    237      -5.2769      1.00000
    238      -5.1964      1.00000
    239      -3.8489      1.00000
    240      -3.6128      1.00000
    241      -3.5141      1.00000
    242      -3.0755      1.00000
    243      -3.0400      1.00000
    244      -2.7418      0.98783
    245      -2.7281      0.00696
    246      -2.1557      0.00000
    247      -1.9284      0.00000
    248      -1.7403      0.00000
    249      -1.6754      0.00000
    250      -1.6382      0.00000
    251      -1.6053      0.00000
    252      -1.5859      0.00000
    253      -1.4406      0.00000
    254      -0.8088      0.00000
    255      -0.3420      0.00000
    256      -0.1917      0.00000
    257      -0.1459      0.00000
    258      -0.1424      0.00000
    259      -0.1356      0.00000
    260      -0.1260      0.00000
    261      -0.0511      0.00000
    262       0.0470      0.00000
    263       0.0532      0.00000
    264       0.0909      0.00000
    265       0.1611      0.00000
    266       0.2301      0.00000
    267       0.3489      0.00000
    268       0.3725      0.00000
    269       0.7051      0.00000
    270       0.8554      0.00000
    271       0.9267      0.00000
    272       0.9449      0.00000
    273       1.0913      0.00000
    274       1.1515      0.00000
    275       1.2042      0.00000
    276       1.3601      0.00000
    277       1.4097      0.00000
    278       1.4275      0.00000
    279       1.5133      0.00000
    280       1.5720      0.00000
    281       1.6174      0.00000
    282       1.6594      0.00000
    283       1.7177      0.00000
    284       1.7249      0.00000
    285       1.7710      0.00000
    286       1.8332      0.00000
    287       1.8501      0.00000
    288       1.8987      0.00000
    289       1.9130      0.00000
    290       1.9598      0.00000
    291       1.9778      0.00000
    292       2.0126      0.00000
    293       2.0310      0.00000
    294       2.0563      0.00000
    295       2.0975      0.00000
    296       2.1690      0.00000
    297       2.2029      0.00000
    298       2.2401      0.00000
    299       2.2531      0.00000
    300       2.3416      0.00000
    301       2.3688      0.00000
    302       2.4176      0.00000
    303       2.4468      0.00000
    304       2.5119      0.00000
    305       2.5389      0.00000
    306       2.5808      0.00000
    307       2.6140      0.00000
    308       2.6429      0.00000
    309       2.6604      0.00000
    310       2.7467      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -48.2888      1.00000
      2     -47.9347      1.00000
      3     -47.7353      1.00000
      4     -47.2909      1.00000
      5     -47.1529      1.00000
      6     -46.8792      1.00000
      7     -26.0511      1.00000
      8     -26.0244      1.00000
      9     -25.9554      1.00000
     10     -25.9322      1.00000
     11     -25.9265      1.00000
     12     -25.9018      1.00000
     13     -25.8742      1.00000
     14     -25.8606      1.00000
     15     -25.8553      1.00000
     16     -25.7883      1.00000
     17     -25.7265      1.00000
     18     -25.6205      1.00000
     19     -23.7760      1.00000
     20     -23.7629      1.00000
     21     -23.7288      1.00000
     22     -23.7161      1.00000
     23     -23.6930      1.00000
     24     -23.6722      1.00000
     25     -23.6587      1.00000
     26     -23.6179      1.00000
     27     -23.5970      1.00000
     28     -23.5153      1.00000
     29     -23.4487      1.00000
     30     -23.3828      1.00000
     31     -22.2090      1.00000
     32     -22.1005      1.00000
     33     -20.8815      1.00000
     34     -20.3765      1.00000
     35     -20.3277      1.00000
     36     -20.3255      1.00000
     37     -20.3230      1.00000
     38     -20.3152      1.00000
     39     -20.2109      1.00000
     40     -18.0835      1.00000
     41     -18.0182      1.00000
     42     -18.0147      1.00000
     43     -18.0052      1.00000
     44     -18.0040      1.00000
     45     -17.8851      1.00000
     46     -17.4600      1.00000
     47     -17.4077      1.00000
     48     -17.4070      1.00000
     49     -17.4036      1.00000
     50     -17.4010      1.00000
     51     -17.2993      1.00000
     52     -15.3872      1.00000
     53     -15.3541      1.00000
     54     -15.3164      1.00000
     55     -15.2976      1.00000
     56     -15.2917      1.00000
     57     -15.1508      1.00000
     58     -14.9928      1.00000
     59     -13.9498      1.00000
     60     -13.9111      1.00000
     61     -13.9068      1.00000
     62     -13.8975      1.00000
     63     -13.8899      1.00000
     64     -13.7893      1.00000
     65     -13.4874      1.00000
     66     -13.3944      1.00000
     67     -13.3614      1.00000
     68     -13.3524      1.00000
     69     -13.2883      1.00000
     70     -13.1610      1.00000
     71     -12.6488      1.00000
     72     -12.6250      1.00000
     73     -12.5968      1.00000
     74     -12.5937      1.00000
     75     -12.5556      1.00000
     76     -12.4694      1.00000
     77     -11.8386      1.00000
     78     -11.8050      1.00000
     79     -11.7866      1.00000
     80     -11.7361      1.00000
     81     -11.7110      1.00000
     82     -11.6901      1.00000
     83     -11.6633      1.00000
     84     -11.6348      1.00000
     85     -11.6031      1.00000
     86     -11.5394      1.00000
     87     -11.5033      1.00000
     88     -11.4722      1.00000
     89     -11.4531      1.00000
     90     -11.3532      1.00000
     91     -11.3338      1.00000
     92     -11.2337      1.00000
     93     -11.0323      1.00000
     94     -10.9429      1.00000
     95     -10.8108      1.00000
     96     -10.7945      1.00000
     97     -10.7827      1.00000
     98     -10.7754      1.00000
     99     -10.7175      1.00000
    100     -10.5714      1.00000
    101     -10.1964      1.00000
    102     -10.1798      1.00000
    103     -10.1746      1.00000
    104     -10.1471      1.00000
    105     -10.1378      1.00000
    106     -10.1253      1.00000
    107     -10.0912      1.00000
    108     -10.0528      1.00000
    109     -10.0277      1.00000
    110     -10.0067      1.00000
    111      -9.9577      1.00000
    112      -9.9293      1.00000
    113      -9.8985      1.00000
    114      -9.8759      1.00000
    115      -9.8409      1.00000
    116      -9.8304      1.00000
    117      -9.8026      1.00000
    118      -9.7923      1.00000
    119      -9.7863      1.00000
    120      -9.7746      1.00000
    121      -9.7529      1.00000
    122      -9.7415      1.00000
    123      -9.7249      1.00000
    124      -9.7135      1.00000
    125      -9.6989      1.00000
    126      -9.6745      1.00000
    127      -9.6495      1.00000
    128      -9.6213      1.00000
    129      -9.5802      1.00000
    130      -9.5300      1.00000
    131      -9.4490      1.00000
    132      -9.4379      1.00000
    133      -9.3421      1.00000
    134      -9.2927      1.00000
    135      -9.2770      1.00000
    136      -9.2317      1.00000
    137      -9.2205      1.00000
    138      -9.1845      1.00000
    139      -9.1528      1.00000
    140      -9.1315      1.00000
    141      -9.1192      1.00000
    142      -9.1123      1.00000
    143      -9.1044      1.00000
    144      -9.1000      1.00000
    145      -9.0834      1.00000
    146      -9.0554      1.00000
    147      -9.0458      1.00000
    148      -8.9997      1.00000
    149      -8.9136      1.00000
    150      -8.8718      1.00000
    151      -8.8576      1.00000
    152      -8.7639      1.00000
    153      -8.7442      1.00000
    154      -8.7200      1.00000
    155      -8.5305      1.00000
    156      -8.5242      1.00000
    157      -8.4901      1.00000
    158      -8.4524      1.00000
    159      -8.4250      1.00000
    160      -8.3950      1.00000
    161      -8.3375      1.00000
    162      -8.3296      1.00000
    163      -8.3230      1.00000
    164      -8.2946      1.00000
    165      -8.2541      1.00000
    166      -8.1855      1.00000
    167      -8.0566      1.00000
    168      -7.9836      1.00000
    169      -7.9576      1.00000
    170      -7.8946      1.00000
    171      -7.8588      1.00000
    172      -7.8436      1.00000
    173      -7.8100      1.00000
    174      -7.7955      1.00000
    175      -7.7770      1.00000
    176      -7.7444      1.00000
    177      -7.7164      1.00000
    178      -7.6495      1.00000
    179      -7.5128      1.00000
    180      -7.4323      1.00000
    181      -7.4211      1.00000
    182      -7.2333      1.00000
    183      -7.1934      1.00000
    184      -7.1138      1.00000
    185      -7.0604      1.00000
    186      -7.0565      1.00000
    187      -7.0506      1.00000
    188      -7.0305      1.00000
    189      -6.9716      1.00000
    190      -6.9400      1.00000
    191      -6.8480      1.00000
    192      -6.7957      1.00000
    193      -6.7838      1.00000
    194      -6.6879      1.00000
    195      -6.6167      1.00000
    196      -6.5742      1.00000
    197      -6.4834      1.00000
    198      -6.4362      1.00000
    199      -6.3224      1.00000
    200      -6.3177      1.00000
    201      -6.3185      1.00000
    202      -6.1998      1.00000
    203      -6.1804      1.00000
    204      -6.1784      1.00000
    205      -6.1374      1.00000
    206      -6.0486      1.00000
    207      -6.0315      1.00000
    208      -5.9565      1.00000
    209      -5.9083      1.00000
    210      -5.8699      1.00000
    211      -5.8605      1.00000
    212      -5.8360      1.00000
    213      -5.8145      1.00000
    214      -5.7633      1.00000
    215      -5.7209      1.00000
    216      -5.7010      1.00000
    217      -5.6798      1.00000
    218      -5.6679      1.00000
    219      -5.6480      1.00000
    220      -5.6398      1.00000
    221      -5.6228      1.00000
    222      -5.6005      1.00000
    223      -5.5282      1.00000
    224      -5.4825      1.00000
    225      -5.4682      1.00000
    226      -5.4085      1.00000
    227      -5.4059      1.00000
    228      -5.3945      1.00000
    229      -5.3842      1.00000
    230      -5.3712      1.00000
    231      -5.3492      1.00000
    232      -5.3310      1.00000
    233      -5.3148      1.00000
    234      -5.2962      1.00000
    235      -5.2952      1.00000
    236      -5.2928      1.00000
    237      -5.2755      1.00000
    238      -5.1961      1.00000
    239      -3.8489      1.00000
    240      -3.6128      1.00000
    241      -3.5141      1.00000
    242      -3.0753      1.00000
    243      -3.0399      1.00000
    244      -2.7417      0.98755
    245      -2.7282      0.00710
    246      -2.1552      0.00000
    247      -1.9279      0.00000
    248      -1.7345      0.00000
    249      -1.6748      0.00000
    250      -1.6330      0.00000
    251      -1.6122      0.00000
    252      -1.5896      0.00000
    253      -1.4494      0.00000
    254      -0.8075      0.00000
    255      -0.3374      0.00000
    256      -0.1910      0.00000
    257      -0.1453      0.00000
    258      -0.1426      0.00000
    259      -0.1344      0.00000
    260      -0.1280      0.00000
    261      -0.0515      0.00000
    262       0.0427      0.00000
    263       0.0747      0.00000
    264       0.1247      0.00000
    265       0.1842      0.00000
    266       0.2089      0.00000
    267       0.3256      0.00000
    268       0.3420      0.00000
    269       0.6918      0.00000
    270       0.8329      0.00000
    271       0.8762      0.00000
    272       0.9495      0.00000
    273       1.1103      0.00000
    274       1.1563      0.00000
    275       1.2252      0.00000
    276       1.3132      0.00000
    277       1.4479      0.00000
    278       1.5024      0.00000
    279       1.5943      0.00000
    280       1.6032      0.00000
    281       1.6301      0.00000
    282       1.6940      0.00000
    283       1.7419      0.00000
    284       1.7750      0.00000
    285       1.8229      0.00000
    286       1.8474      0.00000
    287       1.8582      0.00000
    288       1.8798      0.00000
    289       1.9141      0.00000
    290       1.9456      0.00000
    291       1.9680      0.00000
    292       1.9812      0.00000
    293       2.0296      0.00000
    294       2.0548      0.00000
    295       2.0782      0.00000
    296       2.0975      0.00000
    297       2.1246      0.00000
    298       2.1584      0.00000
    299       2.2012      0.00000
    300       2.2285      0.00000
    301       2.3168      0.00000
    302       2.3705      0.00000
    303       2.3951      0.00000
    304       2.4200      0.00000
    305       2.4589      0.00000
    306       2.5143      0.00000
    307       2.5504      0.00000
    308       2.5900      0.00000
    309       2.6523      0.00000
    310       2.6678      0.00000

 k-point     3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -48.2888      1.00000
      2     -47.9347      1.00000
      3     -47.7353      1.00000
      4     -47.2909      1.00000
      5     -47.1529      1.00000
      6     -46.8792      1.00000
      7     -26.0511      1.00000
      8     -26.0244      1.00000
      9     -25.9554      1.00000
     10     -25.9322      1.00000
     11     -25.9265      1.00000
     12     -25.9018      1.00000
     13     -25.8742      1.00000
     14     -25.8606      1.00000
     15     -25.8553      1.00000
     16     -25.7883      1.00000
     17     -25.7265      1.00000
     18     -25.6205      1.00000
     19     -23.7760      1.00000
     20     -23.7629      1.00000
     21     -23.7288      1.00000
     22     -23.7161      1.00000
     23     -23.6930      1.00000
     24     -23.6722      1.00000
     25     -23.6587      1.00000
     26     -23.6179      1.00000
     27     -23.5970      1.00000
     28     -23.5153      1.00000
     29     -23.4487      1.00000
     30     -23.3828      1.00000
     31     -22.2090      1.00000
     32     -22.1005      1.00000
     33     -20.8815      1.00000
     34     -20.3766      1.00000
     35     -20.3274      1.00000
     36     -20.3259      1.00000
     37     -20.3230      1.00000
     38     -20.3152      1.00000
     39     -20.2109      1.00000
     40     -18.0838      1.00000
     41     -18.0173      1.00000
     42     -18.0126      1.00000
     43     -18.0087      1.00000
     44     -18.0033      1.00000
     45     -17.8850      1.00000
     46     -17.4600      1.00000
     47     -17.4076      1.00000
     48     -17.4072      1.00000
     49     -17.4036      1.00000
     50     -17.4010      1.00000
     51     -17.2993      1.00000
     52     -15.3947      1.00000
     53     -15.3362      1.00000
     54     -15.3221      1.00000
     55     -15.3057      1.00000
     56     -15.2895      1.00000
     57     -15.1493      1.00000
     58     -14.9928      1.00000
     59     -13.9498      1.00000
     60     -13.9099      1.00000
     61     -13.9059      1.00000
     62     -13.8996      1.00000
     63     -13.8899      1.00000
     64     -13.7890      1.00000
     65     -13.4788      1.00000
     66     -13.4324      1.00000
     67     -13.3594      1.00000
     68     -13.3224      1.00000
     69     -13.2916      1.00000
     70     -13.1584      1.00000
     71     -12.6487      1.00000
     72     -12.6282      1.00000
     73     -12.6046      1.00000
     74     -12.5880      1.00000
     75     -12.5533      1.00000
     76     -12.4687      1.00000
     77     -11.8382      1.00000
     78     -11.8056      1.00000
     79     -11.7808      1.00000
     80     -11.7458      1.00000
     81     -11.7046      1.00000
     82     -11.6888      1.00000
     83     -11.6657      1.00000
     84     -11.6447      1.00000
     85     -11.5987      1.00000
     86     -11.5441      1.00000
     87     -11.4898      1.00000
     88     -11.4733      1.00000
     89     -11.4380      1.00000
     90     -11.3805      1.00000
     91     -11.3433      1.00000
     92     -11.2118      1.00000
     93     -11.0206      1.00000
     94     -10.9609      1.00000
     95     -10.8117      1.00000
     96     -10.7937      1.00000
     97     -10.7839      1.00000
     98     -10.7754      1.00000
     99     -10.7073      1.00000
    100     -10.5806      1.00000
    101     -10.1945      1.00000
    102     -10.1770      1.00000
    103     -10.1730      1.00000
    104     -10.1509      1.00000
    105     -10.1383      1.00000
    106     -10.1315      1.00000
    107     -10.0885      1.00000
    108     -10.0551      1.00000
    109     -10.0255      1.00000
    110     -10.0072      1.00000
    111      -9.9546      1.00000
    112      -9.9246      1.00000
    113      -9.9009      1.00000
    114      -9.8738      1.00000
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    116      -9.8232      1.00000
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    118      -9.7963      1.00000
    119      -9.7836      1.00000
    120      -9.7728      1.00000
    121      -9.7467      1.00000
    122      -9.7378      1.00000
    123      -9.7211      1.00000
    124      -9.7141      1.00000
    125      -9.6993      1.00000
    126      -9.6803      1.00000
    127      -9.6560      1.00000
    128      -9.6205      1.00000
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    130      -9.5354      1.00000
    131      -9.4393      1.00000
    132      -9.4311      1.00000
    133      -9.3501      1.00000
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    135      -9.2692      1.00000
    136      -9.2337      1.00000
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    138      -9.1881      1.00000
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    140      -9.1261      1.00000
    141      -9.1210      1.00000
    142      -9.1099      1.00000
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    144      -9.0999      1.00000
    145      -9.0821      1.00000
    146      -9.0581      1.00000
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    148      -9.0030      1.00000
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    150      -8.8701      1.00000
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    159      -8.4095      1.00000
    160      -8.3975      1.00000
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    165      -8.2398      1.00000
    166      -8.1936      1.00000
    167      -8.0702      1.00000
    168      -7.9638      1.00000
    169      -7.9373      1.00000
    170      -7.9009      1.00000
    171      -7.8601      1.00000
    172      -7.8513      1.00000
    173      -7.8320      1.00000
    174      -7.7913      1.00000
    175      -7.7849      1.00000
    176      -7.7663      1.00000
    177      -7.7078      1.00000
    178      -7.6371      1.00000
    179      -7.5092      1.00000
    180      -7.4324      1.00000
    181      -7.4209      1.00000
    182      -7.2326      1.00000
    183      -7.1928      1.00000
    184      -7.1143      1.00000
    185      -7.0610      1.00000
    186      -7.0566      1.00000
    187      -7.0439      1.00000
    188      -7.0352      1.00000
    189      -6.9688      1.00000
    190      -6.9398      1.00000
    191      -6.8508      1.00000
    192      -6.7957      1.00000
    193      -6.7838      1.00000
    194      -6.6883      1.00000
    195      -6.6168      1.00000
    196      -6.5738      1.00000
    197      -6.4834      1.00000
    198      -6.4362      1.00000
    199      -6.3224      1.00000
    200      -6.3180      1.00000
    201      -6.3179      1.00000
    202      -6.1973      1.00000
    203      -6.1828      1.00000
    204      -6.1790      1.00000
    205      -6.1371      1.00000
    206      -6.0481      1.00000
    207      -6.0308      1.00000
    208      -5.9565      1.00000
    209      -5.9070      1.00000
    210      -5.8775      1.00000
    211      -5.8619      1.00000
    212      -5.8376      1.00000
    213      -5.8058      1.00000
    214      -5.7656      1.00000
    215      -5.7224      1.00000
    216      -5.6995      1.00000
    217      -5.6860      1.00000
    218      -5.6637      1.00000
    219      -5.6500      1.00000
    220      -5.6374      1.00000
    221      -5.6213      1.00000
    222      -5.5967      1.00000
    223      -5.5244      1.00000
    224      -5.4861      1.00000
    225      -5.4693      1.00000
    226      -5.4076      1.00000
    227      -5.4058      1.00000
    228      -5.3928      1.00000
    229      -5.3843      1.00000
    230      -5.3724      1.00000
    231      -5.3494      1.00000
    232      -5.3314      1.00000
    233      -5.3158      1.00000
    234      -5.2961      1.00000
    235      -5.2953      1.00000
    236      -5.2929      1.00000
    237      -5.2761      1.00000
    238      -5.1964      1.00000
    239      -3.8493      1.00000
    240      -3.6125      1.00000
    241      -3.5141      1.00000
    242      -3.0748      1.00000
    243      -3.0383      1.00000
    244      -2.7413      0.98537
    245      -2.7312      0.02022
    246      -2.1552      0.00000
    247      -1.9293      0.00000
    248      -1.7366      0.00000
    249      -1.6613      0.00000
    250      -1.6373      0.00000
    251      -1.6097      0.00000
    252      -1.5993      0.00000
    253      -1.4466      0.00000
    254      -0.8075      0.00000
    255      -0.3379      0.00000
    256      -0.1912      0.00000
    257      -0.1457      0.00000
    258      -0.1396      0.00000
    259      -0.1358      0.00000
    260      -0.1292      0.00000
    261      -0.0517      0.00000
    262       0.0554      0.00000
    263       0.0900      0.00000
    264       0.1143      0.00000
    265       0.1559      0.00000
    266       0.1874      0.00000
    267       0.3391      0.00000
    268       0.3629      0.00000
    269       0.6875      0.00000
    270       0.8372      0.00000
    271       0.8664      0.00000
    272       0.9480      0.00000
    273       1.1044      0.00000
    274       1.2263      0.00000
    275       1.2413      0.00000
    276       1.2996      0.00000
    277       1.3721      0.00000
    278       1.5174      0.00000
    279       1.5631      0.00000
    280       1.6078      0.00000
    281       1.6294      0.00000
    282       1.7293      0.00000
    283       1.7323      0.00000
    284       1.7672      0.00000
    285       1.7931      0.00000
    286       1.8629      0.00000
    287       1.8759      0.00000
    288       1.9037      0.00000
    289       1.9123      0.00000
    290       1.9199      0.00000
    291       1.9576      0.00000
    292       1.9705      0.00000
    293       2.0261      0.00000
    294       2.0369      0.00000
    295       2.0516      0.00000
    296       2.1054      0.00000
    297       2.1273      0.00000
    298       2.1865      0.00000
    299       2.2104      0.00000
    300       2.2461      0.00000
    301       2.3229      0.00000
    302       2.3699      0.00000
    303       2.4252      0.00000
    304       2.4366      0.00000
    305       2.4624      0.00000
    306       2.5260      0.00000
    307       2.5372      0.00000
    308       2.5994      0.00000
    309       2.6778      0.00000
    310       2.7334      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -48.2888      1.00000
      2     -47.9347      1.00000
      3     -47.7353      1.00000
      4     -47.2909      1.00000
      5     -47.1529      1.00000
      6     -46.8792      1.00000
      7     -26.0511      1.00000
      8     -26.0244      1.00000
      9     -25.9554      1.00000
     10     -25.9323      1.00000
     11     -25.9265      1.00000
     12     -25.9018      1.00000
     13     -25.8742      1.00000
     14     -25.8606      1.00000
     15     -25.8553      1.00000
     16     -25.7883      1.00000
     17     -25.7265      1.00000
     18     -25.6205      1.00000
     19     -23.7760      1.00000
     20     -23.7629      1.00000
     21     -23.7288      1.00000
     22     -23.7161      1.00000
     23     -23.6930      1.00000
     24     -23.6722      1.00000
     25     -23.6587      1.00000
     26     -23.6179      1.00000
     27     -23.5970      1.00000
     28     -23.5153      1.00000
     29     -23.4487      1.00000
     30     -23.3828      1.00000
     31     -22.2090      1.00000
     32     -22.1005      1.00000
     33     -20.8815      1.00000
     34     -20.3766      1.00000
     35     -20.3274      1.00000
     36     -20.3259      1.00000
     37     -20.3230      1.00000
     38     -20.3151      1.00000
     39     -20.2109      1.00000
     40     -18.0838      1.00000
     41     -18.0197      1.00000
     42     -18.0114      1.00000
     43     -18.0077      1.00000
     44     -18.0029      1.00000
     45     -17.8852      1.00000
     46     -17.4600      1.00000
     47     -17.4076      1.00000
     48     -17.4072      1.00000
     49     -17.4037      1.00000
     50     -17.4010      1.00000
     51     -17.2993      1.00000
     52     -15.3936      1.00000
     53     -15.3492      1.00000
     54     -15.3163      1.00000
     55     -15.3041      1.00000
     56     -15.2819      1.00000
     57     -15.1525      1.00000
     58     -14.9928      1.00000
     59     -13.9498      1.00000
     60     -13.9105      1.00000
     61     -13.9058      1.00000
     62     -13.8997      1.00000
     63     -13.8888      1.00000
     64     -13.7896      1.00000
     65     -13.4804      1.00000
     66     -13.4338      1.00000
     67     -13.3613      1.00000
     68     -13.3329      1.00000
     69     -13.2582      1.00000
     70     -13.1776      1.00000
     71     -12.6462      1.00000
     72     -12.6314      1.00000
     73     -12.6047      1.00000
     74     -12.5888      1.00000
     75     -12.5483      1.00000
     76     -12.4709      1.00000
     77     -11.8453      1.00000
     78     -11.8084      1.00000
     79     -11.7604      1.00000
     80     -11.7457      1.00000
     81     -11.7116      1.00000
     82     -11.6937      1.00000
     83     -11.6604      1.00000
     84     -11.6444      1.00000
     85     -11.5984      1.00000
     86     -11.5351      1.00000
     87     -11.5163      1.00000
     88     -11.4610      1.00000
     89     -11.4394      1.00000
     90     -11.3789      1.00000
     91     -11.3442      1.00000
     92     -11.2106      1.00000
     93     -11.0204      1.00000
     94     -10.9611      1.00000
     95     -10.8110      1.00000
     96     -10.7933      1.00000
     97     -10.7845      1.00000
     98     -10.7752      1.00000
     99     -10.7072      1.00000
    100     -10.5805      1.00000
    101     -10.1997      1.00000
    102     -10.1768      1.00000
    103     -10.1735      1.00000
    104     -10.1518      1.00000
    105     -10.1374      1.00000
    106     -10.1195      1.00000
    107     -10.0899      1.00000
    108     -10.0548      1.00000
    109     -10.0274      1.00000
    110     -10.0055      1.00000
    111      -9.9688      1.00000
    112      -9.9268      1.00000
    113      -9.9007      1.00000
    114      -9.8738      1.00000
    115      -9.8359      1.00000
    116      -9.8196      1.00000
    117      -9.8037      1.00000
    118      -9.7935      1.00000
    119      -9.7835      1.00000
    120      -9.7702      1.00000
    121      -9.7555      1.00000
    122      -9.7448      1.00000
    123      -9.7310      1.00000
    124      -9.7129      1.00000
    125      -9.6997      1.00000
    126      -9.6771      1.00000
    127      -9.6441      1.00000
    128      -9.6195      1.00000
    129      -9.5796      1.00000
    130      -9.5358      1.00000
    131      -9.4470      1.00000
    132      -9.4390      1.00000
    133      -9.3411      1.00000
    134      -9.2985      1.00000
    135      -9.2693      1.00000
    136      -9.2284      1.00000
    137      -9.2261      1.00000
    138      -9.1793      1.00000
    139      -9.1606      1.00000
    140      -9.1271      1.00000
    141      -9.1229      1.00000
    142      -9.1111      1.00000
    143      -9.1057      1.00000
    144      -9.1003      1.00000
    145      -9.0803      1.00000
    146      -9.0558      1.00000
    147      -9.0456      1.00000
    148      -9.0037      1.00000
    149      -8.9080      1.00000
    150      -8.8767      1.00000
    151      -8.8545      1.00000
    152      -8.7689      1.00000
    153      -8.7465      1.00000
    154      -8.7223      1.00000
    155      -8.5396      1.00000
    156      -8.5241      1.00000
    157      -8.4982      1.00000
    158      -8.4481      1.00000
    159      -8.4148      1.00000
    160      -8.3922      1.00000
    161      -8.3549      1.00000
    162      -8.3243      1.00000
    163      -8.3156      1.00000
    164      -8.2764      1.00000
    165      -8.2345      1.00000
    166      -8.1934      1.00000
    167      -8.0516      1.00000
    168      -7.9755      1.00000
    169      -7.9403      1.00000
    170      -7.9167      1.00000
    171      -7.8899      1.00000
    172      -7.8439      1.00000
    173      -7.8177      1.00000
    174      -7.8145      1.00000
    175      -7.7664      1.00000
    176      -7.7444      1.00000
    177      -7.7197      1.00000
    178      -7.6282      1.00000
    179      -7.5120      1.00000
    180      -7.4323      1.00000
    181      -7.4213      1.00000
    182      -7.2321      1.00000
    183      -7.1926      1.00000
    184      -7.1138      1.00000
    185      -7.0615      1.00000
    186      -7.0550      1.00000
    187      -7.0451      1.00000
    188      -7.0360      1.00000
    189      -6.9679      1.00000
    190      -6.9393      1.00000
    191      -6.8503      1.00000
    192      -6.7919      1.00000
    193      -6.7880      1.00000
    194      -6.6889      1.00000
    195      -6.6178      1.00000
    196      -6.5729      1.00000
    197      -6.4836      1.00000
    198      -6.4363      1.00000
    199      -6.3250      1.00000
    200      -6.3183      1.00000
    201      -6.3144      1.00000
    202      -6.1995      1.00000
    203      -6.1823      1.00000
    204      -6.1766      1.00000
    205      -6.1374      1.00000
    206      -6.0483      1.00000
    207      -6.0313      1.00000
    208      -5.9578      1.00000
    209      -5.9084      1.00000
    210      -5.8682      1.00000
    211      -5.8641      1.00000
    212      -5.8415      1.00000
    213      -5.8104      1.00000
    214      -5.7599      1.00000
    215      -5.7213      1.00000
    216      -5.7036      1.00000
    217      -5.6822      1.00000
    218      -5.6717      1.00000
    219      -5.6541      1.00000
    220      -5.6318      1.00000
    221      -5.6177      1.00000
    222      -5.5938      1.00000
    223      -5.5278      1.00000
    224      -5.4801      1.00000
    225      -5.4729      1.00000
    226      -5.4100      1.00000
    227      -5.4036      1.00000
    228      -5.3957      1.00000
    229      -5.3844      1.00000
    230      -5.3733      1.00000
    231      -5.3502      1.00000
    232      -5.3291      1.00000
    233      -5.3146      1.00000
    234      -5.2964      1.00000
    235      -5.2952      1.00000
    236      -5.2925      1.00000
    237      -5.2768      1.00000
    238      -5.1961      1.00000
    239      -3.8494      1.00000
    240      -3.6125      1.00000
    241      -3.5140      1.00000
    242      -3.0748      1.00000
    243      -3.0384      1.00000
    244      -2.7412      0.98478
    245      -2.7311      0.02018
    246      -2.1558      0.00000
    247      -1.9274      0.00000
    248      -1.7404      0.00000
    249      -1.6571      0.00000
    250      -1.6405      0.00000
    251      -1.6263      0.00000
    252      -1.5775      0.00000
    253      -1.4501      0.00000
    254      -0.8064      0.00000
    255      -0.3378      0.00000
    256      -0.1914      0.00000
    257      -0.1462      0.00000
    258      -0.1394      0.00000
    259      -0.1370      0.00000
    260      -0.1273      0.00000
    261      -0.0520      0.00000
    262       0.0454      0.00000
    263       0.0909      0.00000
    264       0.1027      0.00000
    265       0.1519      0.00000
    266       0.2277      0.00000
    267       0.3169      0.00000
    268       0.3671      0.00000
    269       0.7013      0.00000
    270       0.8119      0.00000
    271       0.8550      0.00000
    272       0.9629      0.00000
    273       1.1193      0.00000
    274       1.1988      0.00000
    275       1.2726      0.00000
    276       1.3284      0.00000
    277       1.3752      0.00000
    278       1.4959      0.00000
    279       1.5509      0.00000
    280       1.5970      0.00000
    281       1.6207      0.00000
    282       1.6947      0.00000
    283       1.7496      0.00000
    284       1.7865      0.00000
    285       1.8106      0.00000
    286       1.8491      0.00000
    287       1.8562      0.00000
    288       1.8886      0.00000
    289       1.9024      0.00000
    290       1.9469      0.00000
    291       1.9732      0.00000
    292       1.9811      0.00000
    293       1.9902      0.00000
    294       2.0492      0.00000
    295       2.0599      0.00000
    296       2.0751      0.00000
    297       2.1388      0.00000
    298       2.2042      0.00000
    299       2.2373      0.00000
    300       2.2487      0.00000
    301       2.3401      0.00000
    302       2.3593      0.00000
    303       2.3794      0.00000
    304       2.4534      0.00000
    305       2.4820      0.00000
    306       2.5348      0.00000
    307       2.5861      0.00000
    308       2.6055      0.00000
    309       2.6704      0.00000
    310       2.7121      0.00000

 spin component 2

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -46.8422      1.00000
      2     -45.5723      1.00000
      3     -45.0306      1.00000
      4     -44.0549      1.00000
      5     -43.8068      1.00000
      6     -43.1268      1.00000
      7     -26.0262      1.00000
      8     -25.9980      1.00000
      9     -25.9539      1.00000
     10     -25.9318      1.00000
     11     -25.9261      1.00000
     12     -25.8960      1.00000
     13     -25.8651      1.00000
     14     -25.8599      1.00000
     15     -25.8522      1.00000
     16     -25.7564      1.00000
     17     -25.7116      1.00000
     18     -25.6122      1.00000
     19     -23.7660      1.00000
     20     -23.7568      1.00000
     21     -23.7274      1.00000
     22     -23.7094      1.00000
     23     -23.6929      1.00000
     24     -23.6717      1.00000
     25     -23.6574      1.00000
     26     -23.6169      1.00000
     27     -23.5815      1.00000
     28     -23.4870      1.00000
     29     -23.4345      1.00000
     30     -23.3749      1.00000
     31     -22.1717      1.00000
     32     -22.0435      1.00000
     33     -21.0894      1.00000
     34     -20.3716      1.00000
     35     -20.3276      1.00000
     36     -20.3255      1.00000
     37     -20.3230      1.00000
     38     -20.3103      1.00000
     39     -20.2074      1.00000
     40     -18.0756      1.00000
     41     -18.0171      1.00000
     42     -18.0095      1.00000
     43     -18.0045      1.00000
     44     -18.0014      1.00000
     45     -17.8781      1.00000
     46     -17.4539      1.00000
     47     -17.4077      1.00000
     48     -17.4070      1.00000
     49     -17.4036      1.00000
     50     -17.3951      1.00000
     51     -17.2960      1.00000
     52     -15.3890      1.00000
     53     -15.3356      1.00000
     54     -15.3051      1.00000
     55     -15.2991      1.00000
     56     -15.2699      1.00000
     57     -15.1312      1.00000
     58     -14.9943      1.00000
     59     -13.9452      1.00000
     60     -13.9093      1.00000
     61     -13.9068      1.00000
     62     -13.8971      1.00000
     63     -13.8845      1.00000
     64     -13.7847      1.00000
     65     -13.5259      1.00000
     66     -13.3925      1.00000
     67     -13.3510      1.00000
     68     -13.2955      1.00000
     69     -13.2288      1.00000
     70     -13.1254      1.00000
     71     -12.6701      1.00000
     72     -12.6170      1.00000
     73     -12.5942      1.00000
     74     -12.5839      1.00000
     75     -12.5372      1.00000
     76     -12.4561      1.00000
     77     -11.8270      1.00000
     78     -11.7944      1.00000
     79     -11.7612      1.00000
     80     -11.7121      1.00000
     81     -11.7068      1.00000
     82     -11.6842      1.00000
     83     -11.6380      1.00000
     84     -11.6245      1.00000
     85     -11.5603      1.00000
     86     -11.5276      1.00000
     87     -11.5055      1.00000
     88     -11.4415      1.00000
     89     -11.4198      1.00000
     90     -11.3424      1.00000
     91     -11.3019      1.00000
     92     -11.1715      1.00000
     93     -10.9922      1.00000
     94     -10.8820      1.00000
     95     -10.7948      1.00000
     96     -10.7843      1.00000
     97     -10.7755      1.00000
     98     -10.7631      1.00000
     99     -10.6799      1.00000
    100     -10.5290      1.00000
    101     -10.1897      1.00000
    102     -10.1368      1.00000
    103     -10.1325      1.00000
    104     -10.1233      1.00000
    105     -10.0960      1.00000
    106     -10.0865      1.00000
    107     -10.0585      1.00000
    108     -10.0090      1.00000
    109      -9.9933      1.00000
    110      -9.9821      1.00000
    111      -9.9407      1.00000
    112      -9.9233      1.00000
    113      -9.8757      1.00000
    114      -9.8548      1.00000
    115      -9.8310      1.00000
    116      -9.8212      1.00000
    117      -9.7867      1.00000
    118      -9.7805      1.00000
    119      -9.7771      1.00000
    120      -9.7615      1.00000
    121      -9.7418      1.00000
    122      -9.7293      1.00000
    123      -9.7203      1.00000
    124      -9.7019      1.00000
    125      -9.6921      1.00000
    126      -9.6533      1.00000
    127      -9.6486      1.00000
    128      -9.6081      1.00000
    129      -9.5651      1.00000
    130      -9.4988      1.00000
    131      -9.4263      1.00000
    132      -9.4127      1.00000
    133      -9.3208      1.00000
    134      -9.2947      1.00000
    135      -9.2546      1.00000
    136      -9.2243      1.00000
    137      -9.2202      1.00000
    138      -9.1981      1.00000
    139      -9.1572      1.00000
    140      -9.1288      1.00000
    141      -9.1161      1.00000
    142      -9.1114      1.00000
    143      -9.1004      1.00000
    144      -9.0950      1.00000
    145      -9.0789      1.00000
    146      -9.0521      1.00000
    147      -9.0470      1.00000
    148      -8.9972      1.00000
    149      -8.8979      1.00000
    150      -8.8714      1.00000
    151      -8.8534      1.00000
    152      -8.7562      1.00000
    153      -8.7316      1.00000
    154      -8.7151      1.00000
    155      -8.5288      1.00000
    156      -8.5192      1.00000
    157      -8.4615      1.00000
    158      -8.4202      1.00000
    159      -8.3919      1.00000
    160      -8.3700      1.00000
    161      -8.3296      1.00000
    162      -8.3243      1.00000
    163      -8.2757      1.00000
    164      -8.2452      1.00000
    165      -8.2082      1.00000
    166      -8.1882      1.00000
    167      -7.9902      1.00000
    168      -7.9254      1.00000
    169      -7.9109      1.00000
    170      -7.8916      1.00000
    171      -7.8565      1.00000
    172      -7.8168      1.00000
    173      -7.7820      1.00000
    174      -7.7720      1.00000
    175      -7.7168      1.00000
    176      -7.6803      1.00000
    177      -7.6550      1.00000
    178      -7.5941      1.00000
    179      -7.4924      1.00000
    180      -7.4319      1.00000
    181      -7.4198      1.00000
    182      -7.1290      1.00000
    183      -7.1011      1.00000
    184      -7.0755      1.00000
    185      -7.0537      1.00000
    186      -7.0507      1.00000
    187      -7.0428      1.00000
    188      -7.0253      1.00000
    189      -6.9327      1.00000
    190      -6.8859      1.00000
    191      -6.7730      1.00000
    192      -6.6567      1.00000
    193      -6.6423      1.00000
    194      -6.6294      1.00000
    195      -6.5649      1.00000
    196      -6.4870      1.00000
    197      -6.4800      1.00000
    198      -6.4139      1.00000
    199      -6.2985      1.00000
    200      -6.2708      1.00000
    201      -6.2049      1.00000
    202      -6.1874      1.00000
    203      -6.1621      1.00000
    204      -6.1448      1.00000
    205      -6.0447      1.00000
    206      -5.9921      1.00000
    207      -5.9013      1.00000
    208      -5.8895      1.00000
    209      -5.8558      1.00000
    210      -5.8303      1.00000
    211      -5.8243      1.00000
    212      -5.7829      1.00000
    213      -5.7697      1.00000
    214      -5.7412      1.00000
    215      -5.6885      1.00000
    216      -5.6774      1.00000
    217      -5.6610      1.00000
    218      -5.6349      1.00000
    219      -5.6091      1.00000
    220      -5.5979      1.00000
    221      -5.5846      1.00000
    222      -5.5472      1.00000
    223      -5.5116      1.00000
    224      -5.4583      1.00000
    225      -5.4484      1.00000
    226      -5.4094      1.00000
    227      -5.3979      1.00000
    228      -5.3923      1.00000
    229      -5.3843      1.00000
    230      -5.3672      1.00000
    231      -5.3351      1.00000
    232      -5.3156      1.00000
    233      -5.3052      1.00000
    234      -5.2955      1.00000
    235      -5.2933      1.00000
    236      -5.2927      1.00000
    237      -5.2591      1.00000
    238      -5.1879      1.00000
    239      -1.9081      0.00000
    240      -1.8355      0.00000
    241      -1.6870      0.00000
    242      -1.6801      0.00000
    243      -1.6086      0.00000
    244      -1.5914      0.00000
    245      -1.4179      0.00000
    246      -1.3270      0.00000
    247      -1.0036      0.00000
    248      -0.8461      0.00000
    249      -0.5890      0.00000
    250      -0.4706      0.00000
    251      -0.4322      0.00000
    252      -0.3533      0.00000
    253      -0.1915      0.00000
    254      -0.1800      0.00000
    255      -0.1456      0.00000
    256      -0.1422      0.00000
    257      -0.1357      0.00000
    258      -0.1263      0.00000
    259      -0.0711      0.00000
    260      -0.0402      0.00000
    261       0.0589      0.00000
    262       0.0840      0.00000
    263       0.1929      0.00000
    264       0.2246      0.00000
    265       0.2634      0.00000
    266       0.3996      0.00000
    267       0.6200      0.00000
    268       0.7443      0.00000
    269       0.8179      0.00000
    270       0.8890      0.00000
    271       0.9577      0.00000
    272       1.0013      0.00000
    273       1.1033      0.00000
    274       1.1685      0.00000
    275       1.2274      0.00000
    276       1.3765      0.00000
    277       1.4240      0.00000
    278       1.4394      0.00000
    279       1.5348      0.00000
    280       1.5923      0.00000
    281       1.6342      0.00000
    282       1.6711      0.00000
    283       1.7312      0.00000
    284       1.7413      0.00000
    285       1.7943      0.00000
    286       1.8566      0.00000
    287       1.8969      0.00000
    288       1.9216      0.00000
    289       1.9473      0.00000
    290       1.9975      0.00000
    291       2.0192      0.00000
    292       2.0418      0.00000
    293       2.0567      0.00000
    294       2.0975      0.00000
    295       2.1429      0.00000
    296       2.2074      0.00000
    297       2.2407      0.00000
    298       2.2557      0.00000
    299       2.3040      0.00000
    300       2.3715      0.00000
    301       2.3867      0.00000
    302       2.4290      0.00000
    303       2.4579      0.00000
    304       2.5265      0.00000
    305       2.5665      0.00000
    306       2.5808      0.00000
    307       2.6344      0.00000
    308       2.6550      0.00000
    309       2.7167      0.00000
    310       2.7683      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -46.8422      1.00000
      2     -45.5723      1.00000
      3     -45.0306      1.00000
      4     -44.0549      1.00000
      5     -43.8068      1.00000
      6     -43.1268      1.00000
      7     -26.0262      1.00000
      8     -25.9980      1.00000
      9     -25.9539      1.00000
     10     -25.9318      1.00000
     11     -25.9261      1.00000
     12     -25.8960      1.00000
     13     -25.8651      1.00000
     14     -25.8599      1.00000
     15     -25.8522      1.00000
     16     -25.7564      1.00000
     17     -25.7116      1.00000
     18     -25.6122      1.00000
     19     -23.7660      1.00000
     20     -23.7568      1.00000
     21     -23.7274      1.00000
     22     -23.7094      1.00000
     23     -23.6929      1.00000
     24     -23.6717      1.00000
     25     -23.6574      1.00000
     26     -23.6169      1.00000
     27     -23.5815      1.00000
     28     -23.4870      1.00000
     29     -23.4345      1.00000
     30     -23.3749      1.00000
     31     -22.1717      1.00000
     32     -22.0435      1.00000
     33     -21.0894      1.00000
     34     -20.3716      1.00000
     35     -20.3276      1.00000
     36     -20.3255      1.00000
     37     -20.3229      1.00000
     38     -20.3103      1.00000
     39     -20.2074      1.00000
     40     -18.0749      1.00000
     41     -18.0164      1.00000
     42     -18.0088      1.00000
     43     -18.0049      1.00000
     44     -18.0030      1.00000
     45     -17.8782      1.00000
     46     -17.4539      1.00000
     47     -17.4077      1.00000
     48     -17.4070      1.00000
     49     -17.4036      1.00000
     50     -17.3951      1.00000
     51     -17.2960      1.00000
     52     -15.3637      1.00000
     53     -15.3525      1.00000
     54     -15.3051      1.00000
     55     -15.2970      1.00000
     56     -15.2805      1.00000
     57     -15.1333      1.00000
     58     -14.9943      1.00000
     59     -13.9451      1.00000
     60     -13.9109      1.00000
     61     -13.9067      1.00000
     62     -13.8972      1.00000
     63     -13.8854      1.00000
     64     -13.7854      1.00000
     65     -13.4854      1.00000
     66     -13.3650      1.00000
     67     -13.3510      1.00000
     68     -13.3421      1.00000
     69     -13.2530      1.00000
     70     -13.1311      1.00000
     71     -12.6455      1.00000
     72     -12.6118      1.00000
     73     -12.5948      1.00000
     74     -12.5923      1.00000
     75     -12.5430      1.00000
     76     -12.4581      1.00000
     77     -11.8333      1.00000
     78     -11.8022      1.00000
     79     -11.7554      1.00000
     80     -11.7097      1.00000
     81     -11.6948      1.00000
     82     -11.6844      1.00000
     83     -11.6361      1.00000
     84     -11.6254      1.00000
     85     -11.5689      1.00000
     86     -11.5208      1.00000
     87     -11.4892      1.00000
     88     -11.4617      1.00000
     89     -11.4233      1.00000
     90     -11.3409      1.00000
     91     -11.2989      1.00000
     92     -11.1709      1.00000
     93     -10.9929      1.00000
     94     -10.8825      1.00000
     95     -10.7948      1.00000
     96     -10.7827      1.00000
     97     -10.7770      1.00000
     98     -10.7629      1.00000
     99     -10.6798      1.00000
    100     -10.5290      1.00000
    101     -10.1899      1.00000
    102     -10.1405      1.00000
    103     -10.1343      1.00000
    104     -10.1130      1.00000
    105     -10.0938      1.00000
    106     -10.0865      1.00000
    107     -10.0730      1.00000
    108     -10.0113      1.00000
    109      -9.9969      1.00000
    110      -9.9844      1.00000
    111      -9.9206      1.00000
    112      -9.9059      1.00000
    113      -9.8877      1.00000
    114      -9.8639      1.00000
    115      -9.8304      1.00000
    116      -9.8176      1.00000
    117      -9.7904      1.00000
    118      -9.7858      1.00000
    119      -9.7768      1.00000
    120      -9.7649      1.00000
    121      -9.7460      1.00000
    122      -9.7328      1.00000
    123      -9.7151      1.00000
    124      -9.7034      1.00000
    125      -9.6862      1.00000
    126      -9.6550      1.00000
    127      -9.6336      1.00000
    128      -9.6051      1.00000
    129      -9.5645      1.00000
    130      -9.5035      1.00000
    131      -9.4375      1.00000
    132      -9.4247      1.00000
    133      -9.3352      1.00000
    134      -9.2872      1.00000
    135      -9.2718      1.00000
    136      -9.2185      1.00000
    137      -9.2137      1.00000
    138      -9.1786      1.00000
    139      -9.1498      1.00000
    140      -9.1269      1.00000
    141      -9.1174      1.00000
    142      -9.1111      1.00000
    143      -9.1034      1.00000
    144      -9.0929      1.00000
    145      -9.0795      1.00000
    146      -9.0507      1.00000
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    148      -8.9978      1.00000
    149      -8.8937      1.00000
    150      -8.8669      1.00000
    151      -8.8526      1.00000
    152      -8.7562      1.00000
    153      -8.7338      1.00000
    154      -8.7152      1.00000
    155      -8.5189      1.00000
    156      -8.5100      1.00000
    157      -8.4548      1.00000
    158      -8.4280      1.00000
    159      -8.3993      1.00000
    160      -8.3782      1.00000
    161      -8.3295      1.00000
    162      -8.3131      1.00000
    163      -8.3007      1.00000
    164      -8.2743      1.00000
    165      -8.2300      1.00000
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    167      -7.9673      1.00000
    168      -7.9336      1.00000
    169      -7.9029      1.00000
    170      -7.8617      1.00000
    171      -7.8375      1.00000
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    175      -7.7359      1.00000
    176      -7.6918      1.00000
    177      -7.6753      1.00000
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    180      -7.4318      1.00000
    181      -7.4199      1.00000
    182      -7.1290      1.00000
    183      -7.1002      1.00000
    184      -7.0770      1.00000
    185      -7.0530      1.00000
    186      -7.0503      1.00000
    187      -7.0446      1.00000
    188      -7.0238      1.00000
    189      -6.9330      1.00000
    190      -6.8877      1.00000
    191      -6.7734      1.00000
    192      -6.6552      1.00000
    193      -6.6407      1.00000
    194      -6.6301      1.00000
    195      -6.5651      1.00000
    196      -6.4921      1.00000
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    198      -6.4134      1.00000
    199      -6.2978      1.00000
    200      -6.2718      1.00000
    201      -6.2042      1.00000
    202      -6.1889      1.00000
    203      -6.1619      1.00000
    204      -6.1448      1.00000
    205      -6.0453      1.00000
    206      -5.9924      1.00000
    207      -5.8994      1.00000
    208      -5.8878      1.00000
    209      -5.8473      1.00000
    210      -5.8288      1.00000
    211      -5.8216      1.00000
    212      -5.7880      1.00000
    213      -5.7652      1.00000
    214      -5.7469      1.00000
    215      -5.6878      1.00000
    216      -5.6812      1.00000
    217      -5.6572      1.00000
    218      -5.6410      1.00000
    219      -5.6133      1.00000
    220      -5.5990      1.00000
    221      -5.5866      1.00000
    222      -5.5479      1.00000
    223      -5.5220      1.00000
    224      -5.4513      1.00000
    225      -5.4512      1.00000
    226      -5.4114      1.00000
    227      -5.3973      1.00000
    228      -5.3931      1.00000
    229      -5.3814      1.00000
    230      -5.3627      1.00000
    231      -5.3340      1.00000
    232      -5.3157      1.00000
    233      -5.3038      1.00000
    234      -5.2956      1.00000
    235      -5.2924      1.00000
    236      -5.2913      1.00000
    237      -5.2581      1.00000
    238      -5.1877      1.00000
    239      -1.9031      0.00000
    240      -1.8285      0.00000
    241      -1.6898      0.00000
    242      -1.6794      0.00000
    243      -1.6156      0.00000
    244      -1.5988      0.00000
    245      -1.4215      0.00000
    246      -1.3263      0.00000
    247      -1.0036      0.00000
    248      -0.8469      0.00000
    249      -0.5810      0.00000
    250      -0.4701      0.00000
    251      -0.4323      0.00000
    252      -0.3522      0.00000
    253      -0.1925      0.00000
    254      -0.1736      0.00000
    255      -0.1453      0.00000
    256      -0.1423      0.00000
    257      -0.1337      0.00000
    258      -0.1274      0.00000
    259      -0.0648      0.00000
    260      -0.0388      0.00000
    261       0.0613      0.00000
    262       0.1128      0.00000
    263       0.1824      0.00000
    264       0.2035      0.00000
    265       0.2564      0.00000
    266       0.3964      0.00000
    267       0.6164      0.00000
    268       0.7576      0.00000
    269       0.8082      0.00000
    270       0.8643      0.00000
    271       0.8954      0.00000
    272       0.9661      0.00000
    273       1.1282      0.00000
    274       1.1709      0.00000
    275       1.2768      0.00000
    276       1.3341      0.00000
    277       1.4809      0.00000
    278       1.5168      0.00000
    279       1.6158      0.00000
    280       1.6213      0.00000
    281       1.6535      0.00000
    282       1.7129      0.00000
    283       1.7583      0.00000
    284       1.7981      0.00000
    285       1.8477      0.00000
    286       1.8595      0.00000
    287       1.8762      0.00000
    288       1.9194      0.00000
    289       1.9388      0.00000
    290       1.9712      0.00000
    291       1.9949      0.00000
    292       2.0181      0.00000
    293       2.0621      0.00000
    294       2.0857      0.00000
    295       2.1031      0.00000
    296       2.1195      0.00000
    297       2.1612      0.00000
    298       2.1987      0.00000
    299       2.2223      0.00000
    300       2.2526      0.00000
    301       2.3476      0.00000
    302       2.3823      0.00000
    303       2.4106      0.00000
    304       2.4322      0.00000
    305       2.4772      0.00000
    306       2.5369      0.00000
    307       2.5697      0.00000
    308       2.6025      0.00000
    309       2.6530      0.00000
    310       2.6963      0.00000

 k-point     3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -46.8422      1.00000
      2     -45.5723      1.00000
      3     -45.0306      1.00000
      4     -44.0549      1.00000
      5     -43.8068      1.00000
      6     -43.1268      1.00000
      7     -26.0262      1.00000
      8     -25.9980      1.00000
      9     -25.9539      1.00000
     10     -25.9318      1.00000
     11     -25.9262      1.00000
     12     -25.8960      1.00000
     13     -25.8651      1.00000
     14     -25.8599      1.00000
     15     -25.8522      1.00000
     16     -25.7564      1.00000
     17     -25.7116      1.00000
     18     -25.6122      1.00000
     19     -23.7660      1.00000
     20     -23.7568      1.00000
     21     -23.7274      1.00000
     22     -23.7094      1.00000
     23     -23.6929      1.00000
     24     -23.6717      1.00000
     25     -23.6574      1.00000
     26     -23.6169      1.00000
     27     -23.5815      1.00000
     28     -23.4870      1.00000
     29     -23.4345      1.00000
     30     -23.3749      1.00000
     31     -22.1717      1.00000
     32     -22.0435      1.00000
     33     -21.0894      1.00000
     34     -20.3716      1.00000
     35     -20.3273      1.00000
     36     -20.3258      1.00000
     37     -20.3229      1.00000
     38     -20.3103      1.00000
     39     -20.2074      1.00000
     40     -18.0752      1.00000
     41     -18.0132      1.00000
     42     -18.0106      1.00000
     43     -18.0063      1.00000
     44     -18.0027      1.00000
     45     -17.8781      1.00000
     46     -17.4539      1.00000
     47     -17.4076      1.00000
     48     -17.4071      1.00000
     49     -17.4036      1.00000
     50     -17.3952      1.00000
     51     -17.2960      1.00000
     52     -15.3746      1.00000
     53     -15.3335      1.00000
     54     -15.3163      1.00000
     55     -15.2940      1.00000
     56     -15.2815      1.00000
     57     -15.1319      1.00000
     58     -14.9943      1.00000
     59     -13.9451      1.00000
     60     -13.9097      1.00000
     61     -13.9057      1.00000
     62     -13.8994      1.00000
     63     -13.8854      1.00000
     64     -13.7850      1.00000
     65     -13.4702      1.00000
     66     -13.4241      1.00000
     67     -13.3504      1.00000
     68     -13.2974      1.00000
     69     -13.2543      1.00000
     70     -13.1287      1.00000
     71     -12.6416      1.00000
     72     -12.6244      1.00000
     73     -12.6011      1.00000
     74     -12.5834      1.00000
     75     -12.5410      1.00000
     76     -12.4572      1.00000
     77     -11.8330      1.00000
     78     -11.8011      1.00000
     79     -11.7464      1.00000
     80     -11.7224      1.00000
     81     -11.6943      1.00000
     82     -11.6810      1.00000
     83     -11.6456      1.00000
     84     -11.6271      1.00000
     85     -11.5680      1.00000
     86     -11.5237      1.00000
     87     -11.4740      1.00000
     88     -11.4446      1.00000
     89     -11.4274      1.00000
     90     -11.3576      1.00000
     91     -11.3178      1.00000
     92     -11.1464      1.00000
     93     -10.9793      1.00000
     94     -10.9055      1.00000
     95     -10.7938      1.00000
     96     -10.7839      1.00000
     97     -10.7774      1.00000
     98     -10.7636      1.00000
     99     -10.6678      1.00000
    100     -10.5393      1.00000
    101     -10.1862      1.00000
    102     -10.1396      1.00000
    103     -10.1323      1.00000
    104     -10.1246      1.00000
    105     -10.0942      1.00000
    106     -10.0873      1.00000
    107     -10.0685      1.00000
    108     -10.0121      1.00000
    109      -9.9948      1.00000
    110      -9.9838      1.00000
    111      -9.9188      1.00000
    112      -9.9020      1.00000
    113      -9.8917      1.00000
    114      -9.8626      1.00000
    115      -9.8255      1.00000
    116      -9.8195      1.00000
    117      -9.7976      1.00000
    118      -9.7854      1.00000
    119      -9.7753      1.00000
    120      -9.7638      1.00000
    121      -9.7393      1.00000
    122      -9.7268      1.00000
    123      -9.7122      1.00000
    124      -9.7011      1.00000
    125      -9.6876      1.00000
    126      -9.6610      1.00000
    127      -9.6458      1.00000
    128      -9.6047      1.00000
    129      -9.5604      1.00000
    130      -9.5134      1.00000
    131      -9.4263      1.00000
    132      -9.4175      1.00000
    133      -9.3426      1.00000
    134      -9.3007      1.00000
    135      -9.2632      1.00000
    136      -9.2207      1.00000
    137      -9.2010      1.00000
    138      -9.1829      1.00000
    139      -9.1565      1.00000
    140      -9.1233      1.00000
    141      -9.1164      1.00000
    142      -9.1084      1.00000
    143      -9.1002      1.00000
    144      -9.0972      1.00000
    145      -9.0770      1.00000
    146      -9.0536      1.00000
    147      -9.0426      1.00000
    148      -9.0004      1.00000
    149      -8.8875      1.00000
    150      -8.8648      1.00000
    151      -8.8545      1.00000
    152      -8.7613      1.00000
    153      -8.7416      1.00000
    154      -8.7145      1.00000
    155      -8.5234      1.00000
    156      -8.5159      1.00000
    157      -8.4606      1.00000
    158      -8.4269      1.00000
    159      -8.3934      1.00000
    160      -8.3697      1.00000
    161      -8.3191      1.00000
    162      -8.3166      1.00000
    163      -8.3054      1.00000
    164      -8.2648      1.00000
    165      -8.2212      1.00000
    166      -8.1906      1.00000
    167      -7.9898      1.00000
    168      -7.8975      1.00000
    169      -7.8795      1.00000
    170      -7.8627      1.00000
    171      -7.8366      1.00000
    172      -7.8251      1.00000
    173      -7.8057      1.00000
    174      -7.7584      1.00000
    175      -7.7374      1.00000
    176      -7.7176      1.00000
    177      -7.6579      1.00000
    178      -7.5902      1.00000
    179      -7.4886      1.00000
    180      -7.4319      1.00000
    181      -7.4196      1.00000
    182      -7.1292      1.00000
    183      -7.1003      1.00000
    184      -7.0769      1.00000
    185      -7.0522      1.00000
    186      -7.0501      1.00000
    187      -7.0398      1.00000
    188      -7.0276      1.00000
    189      -6.9330      1.00000
    190      -6.8864      1.00000
    191      -6.7744      1.00000
    192      -6.6553      1.00000
    193      -6.6421      1.00000
    194      -6.6289      1.00000
    195      -6.5652      1.00000
    196      -6.4913      1.00000
    197      -6.4758      1.00000
    198      -6.4134      1.00000
    199      -6.2977      1.00000
    200      -6.2717      1.00000
    201      -6.2041      1.00000
    202      -6.1887      1.00000
    203      -6.1625      1.00000
    204      -6.1448      1.00000
    205      -6.0451      1.00000
    206      -5.9920      1.00000
    207      -5.8973      1.00000
    208      -5.8883      1.00000
    209      -5.8486      1.00000
    210      -5.8296      1.00000
    211      -5.8274      1.00000
    212      -5.7817      1.00000
    213      -5.7670      1.00000
    214      -5.7479      1.00000
    215      -5.6901      1.00000
    216      -5.6833      1.00000
    217      -5.6575      1.00000
    218      -5.6304      1.00000
    219      -5.6166      1.00000
    220      -5.6041      1.00000
    221      -5.5867      1.00000
    222      -5.5433      1.00000
    223      -5.5171      1.00000
    224      -5.4567      1.00000
    225      -5.4498      1.00000
    226      -5.4102      1.00000
    227      -5.3972      1.00000
    228      -5.3914      1.00000
    229      -5.3805      1.00000
    230      -5.3644      1.00000
    231      -5.3339      1.00000
    232      -5.3158      1.00000
    233      -5.3053      1.00000
    234      -5.2951      1.00000
    235      -5.2929      1.00000
    236      -5.2923      1.00000
    237      -5.2587      1.00000
    238      -5.1879      1.00000
    239      -1.8992      0.00000
    240      -1.8152      0.00000
    241      -1.7296      0.00000
    242      -1.6621      0.00000
    243      -1.6283      0.00000
    244      -1.5943      0.00000
    245      -1.3906      0.00000
    246      -1.3420      0.00000
    247      -1.0017      0.00000
    248      -0.8462      0.00000
    249      -0.5873      0.00000
    250      -0.4747      0.00000
    251      -0.4318      0.00000
    252      -0.3501      0.00000
    253      -0.1918      0.00000
    254      -0.1734      0.00000
    255      -0.1456      0.00000
    256      -0.1393      0.00000
    257      -0.1349      0.00000
    258      -0.1281      0.00000
    259      -0.0653      0.00000
    260      -0.0408      0.00000
    261       0.0884      0.00000
    262       0.1149      0.00000
    263       0.1590      0.00000
    264       0.1955      0.00000
    265       0.2636      0.00000
    266       0.3936      0.00000
    267       0.6100      0.00000
    268       0.7388      0.00000
    269       0.8182      0.00000
    270       0.8701      0.00000
    271       0.8968      0.00000
    272       0.9684      0.00000
    273       1.1381      0.00000
    274       1.2550      0.00000
    275       1.2734      0.00000
    276       1.3099      0.00000
    277       1.4005      0.00000
    278       1.5338      0.00000
    279       1.5849      0.00000
    280       1.6216      0.00000
    281       1.6521      0.00000
    282       1.7396      0.00000
    283       1.7463      0.00000
    284       1.7840      0.00000
    285       1.8225      0.00000
    286       1.8843      0.00000
    287       1.8875      0.00000
    288       1.9175      0.00000
    289       1.9362      0.00000
    290       1.9675      0.00000
    291       1.9893      0.00000
    292       1.9993      0.00000
    293       2.0548      0.00000
    294       2.0703      0.00000
    295       2.1055      0.00000
    296       2.1394      0.00000
    297       2.1702      0.00000
    298       2.2066      0.00000
    299       2.2395      0.00000
    300       2.2811      0.00000
    301       2.3450      0.00000
    302       2.3843      0.00000
    303       2.4449      0.00000
    304       2.4542      0.00000
    305       2.4889      0.00000
    306       2.5415      0.00000
    307       2.5820      0.00000
    308       2.6356      0.00000
    309       2.6898      0.00000
    310       2.7287      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -46.8422      1.00000
      2     -45.5723      1.00000
      3     -45.0306      1.00000
      4     -44.0549      1.00000
      5     -43.8068      1.00000
      6     -43.1268      1.00000
      7     -26.0262      1.00000
      8     -25.9980      1.00000
      9     -25.9538      1.00000
     10     -25.9318      1.00000
     11     -25.9261      1.00000
     12     -25.8960      1.00000
     13     -25.8651      1.00000
     14     -25.8599      1.00000
     15     -25.8522      1.00000
     16     -25.7564      1.00000
     17     -25.7116      1.00000
     18     -25.6122      1.00000
     19     -23.7660      1.00000
     20     -23.7568      1.00000
     21     -23.7274      1.00000
     22     -23.7094      1.00000
     23     -23.6929      1.00000
     24     -23.6717      1.00000
     25     -23.6574      1.00000
     26     -23.6169      1.00000
     27     -23.5815      1.00000
     28     -23.4870      1.00000
     29     -23.4345      1.00000
     30     -23.3749      1.00000
     31     -22.1717      1.00000
     32     -22.0435      1.00000
     33     -21.0894      1.00000
     34     -20.3716      1.00000
     35     -20.3273      1.00000
     36     -20.3259      1.00000
     37     -20.3229      1.00000
     38     -20.3103      1.00000
     39     -20.2074      1.00000
     40     -18.0753      1.00000
     41     -18.0153      1.00000
     42     -18.0105      1.00000
     43     -18.0054      1.00000
     44     -18.0015      1.00000
     45     -17.8783      1.00000
     46     -17.4539      1.00000
     47     -17.4076      1.00000
     48     -17.4071      1.00000
     49     -17.4036      1.00000
     50     -17.3951      1.00000
     51     -17.2960      1.00000
     52     -15.3729      1.00000
     53     -15.3432      1.00000
     54     -15.3135      1.00000
     55     -15.2966      1.00000
     56     -15.2707      1.00000
     57     -15.1349      1.00000
     58     -14.9943      1.00000
     59     -13.9452      1.00000
     60     -13.9102      1.00000
     61     -13.9057      1.00000
     62     -13.8995      1.00000
     63     -13.8844      1.00000
     64     -13.7856      1.00000
     65     -13.4719      1.00000
     66     -13.4242      1.00000
     67     -13.3521      1.00000
     68     -13.3053      1.00000
     69     -13.2259      1.00000
     70     -13.1468      1.00000
     71     -12.6395      1.00000
     72     -12.6273      1.00000
     73     -12.6001      1.00000
     74     -12.5846      1.00000
     75     -12.5367      1.00000
     76     -12.4593      1.00000
     77     -11.8363      1.00000
     78     -11.8016      1.00000
     79     -11.7418      1.00000
     80     -11.7153      1.00000
     81     -11.6967      1.00000
     82     -11.6851      1.00000
     83     -11.6460      1.00000
     84     -11.6258      1.00000
     85     -11.5627      1.00000
     86     -11.5184      1.00000
     87     -11.4936      1.00000
     88     -11.4404      1.00000
     89     -11.4267      1.00000
     90     -11.3565      1.00000
     91     -11.3184      1.00000
     92     -11.1454      1.00000
     93     -10.9790      1.00000
     94     -10.9055      1.00000
     95     -10.7937      1.00000
     96     -10.7838      1.00000
     97     -10.7767      1.00000
     98     -10.7640      1.00000
     99     -10.6677      1.00000
    100     -10.5392      1.00000
    101     -10.1880      1.00000
    102     -10.1474      1.00000
    103     -10.1350      1.00000
    104     -10.1114      1.00000
    105     -10.0959      1.00000
    106     -10.0841      1.00000
    107     -10.0653      1.00000
    108     -10.0142      1.00000
    109      -9.9916      1.00000
    110      -9.9859      1.00000
    111      -9.9348      1.00000
    112      -9.9070      1.00000
    113      -9.8878      1.00000
    114      -9.8578      1.00000
    115      -9.8188      1.00000
    116      -9.8130      1.00000
    117      -9.7960      1.00000
    118      -9.7844      1.00000
    119      -9.7760      1.00000
    120      -9.7552      1.00000
    121      -9.7474      1.00000
    122      -9.7370      1.00000
    123      -9.7217      1.00000
    124      -9.7045      1.00000
    125      -9.6857      1.00000
    126      -9.6609      1.00000
    127      -9.6295      1.00000
    128      -9.6043      1.00000
    129      -9.5559      1.00000
    130      -9.5138      1.00000
    131      -9.4331      1.00000
    132      -9.4267      1.00000
    133      -9.3349      1.00000
    134      -9.2929      1.00000
    135      -9.2626      1.00000
    136      -9.2209      1.00000
    137      -9.2157      1.00000
    138      -9.1742      1.00000
    139      -9.1569      1.00000
    140      -9.1214      1.00000
    141      -9.1204      1.00000
    142      -9.1100      1.00000
    143      -9.1023      1.00000
    144      -9.0982      1.00000
    145      -9.0754      1.00000
    146      -9.0519      1.00000
    147      -9.0413      1.00000
    148      -9.0012      1.00000
    149      -8.8907      1.00000
    150      -8.8707      1.00000
    151      -8.8492      1.00000
    152      -8.7546      1.00000
    153      -8.7406      1.00000
    154      -8.7182      1.00000
    155      -8.5284      1.00000
    156      -8.5096      1.00000
    157      -8.4626      1.00000
    158      -8.4254      1.00000
    159      -8.3997      1.00000
    160      -8.3654      1.00000
    161      -8.3263      1.00000
    162      -8.3185      1.00000
    163      -8.2961      1.00000
    164      -8.2573      1.00000
    165      -8.2210      1.00000
    166      -8.1907      1.00000
    167      -7.9686      1.00000
    168      -7.9086      1.00000
    169      -7.8901      1.00000
    170      -7.8775      1.00000
    171      -7.8517      1.00000
    172      -7.8239      1.00000
    173      -7.7872      1.00000
    174      -7.7717      1.00000
    175      -7.7311      1.00000
    176      -7.7067      1.00000
    177      -7.6631      1.00000
    178      -7.5809      1.00000
    179      -7.4915      1.00000
    180      -7.4318      1.00000
    181      -7.4201      1.00000
    182      -7.1283      1.00000
    183      -7.1006      1.00000
    184      -7.0754      1.00000
    185      -7.0552      1.00000
    186      -7.0463      1.00000
    187      -7.0405      1.00000
    188      -7.0298      1.00000
    189      -6.9333      1.00000
    190      -6.8852      1.00000
    191      -6.7730      1.00000
    192      -6.6567      1.00000
    193      -6.6416      1.00000
    194      -6.6304      1.00000
    195      -6.5652      1.00000
    196      -6.4871      1.00000
    197      -6.4798      1.00000
    198      -6.4133      1.00000
    199      -6.2983      1.00000
    200      -6.2710      1.00000
    201      -6.2046      1.00000
    202      -6.1888      1.00000
    203      -6.1614      1.00000
    204      -6.1445      1.00000
    205      -6.0450      1.00000
    206      -5.9924      1.00000
    207      -5.8978      1.00000
    208      -5.8884      1.00000
    209      -5.8525      1.00000
    210      -5.8282      1.00000
    211      -5.8218      1.00000
    212      -5.7884      1.00000
    213      -5.7691      1.00000
    214      -5.7432      1.00000
    215      -5.6906      1.00000
    216      -5.6839      1.00000
    217      -5.6597      1.00000
    218      -5.6281      1.00000
    219      -5.6128      1.00000
    220      -5.5978      1.00000
    221      -5.5901      1.00000
    222      -5.5451      1.00000
    223      -5.5179      1.00000
    224      -5.4562      1.00000
    225      -5.4513      1.00000
    226      -5.4112      1.00000
    227      -5.3970      1.00000
    228      -5.3935      1.00000
    229      -5.3794      1.00000
    230      -5.3653      1.00000
    231      -5.3348      1.00000
    232      -5.3141      1.00000
    233      -5.3041      1.00000
    234      -5.2958      1.00000
    235      -5.2925      1.00000
    236      -5.2917      1.00000
    237      -5.2594      1.00000
    238      -5.1877      1.00000
    239      -1.9004      0.00000
    240      -1.8183      0.00000
    241      -1.7218      0.00000
    242      -1.6618      0.00000
    243      -1.6296      0.00000
    244      -1.5972      0.00000
    245      -1.3887      0.00000
    246      -1.3439      0.00000
    247      -1.0017      0.00000
    248      -0.8456      0.00000
    249      -0.5851      0.00000
    250      -0.4728      0.00000
    251      -0.4298      0.00000
    252      -0.3540      0.00000
    253      -0.1928      0.00000
    254      -0.1757      0.00000
    255      -0.1459      0.00000
    256      -0.1392      0.00000
    257      -0.1360      0.00000
    258      -0.1261      0.00000
    259      -0.0627      0.00000
    260      -0.0408      0.00000
    261       0.0720      0.00000
    262       0.1087      0.00000
    263       0.1679      0.00000
    264       0.2113      0.00000
    265       0.2605      0.00000
    266       0.3941      0.00000
    267       0.6080      0.00000
    268       0.7377      0.00000
    269       0.8244      0.00000
    270       0.8590      0.00000
    271       0.8911      0.00000
    272       0.9770      0.00000
    273       1.1478      0.00000
    274       1.2368      0.00000
    275       1.2866      0.00000
    276       1.3448      0.00000
    277       1.3975      0.00000
    278       1.5165      0.00000
    279       1.5732      0.00000
    280       1.6136      0.00000
    281       1.6298      0.00000
    282       1.7230      0.00000
    283       1.7613      0.00000
    284       1.8016      0.00000
    285       1.8297      0.00000
    286       1.8657      0.00000
    287       1.8886      0.00000
    288       1.9004      0.00000
    289       1.9512      0.00000
    290       1.9780      0.00000
    291       1.9949      0.00000
    292       2.0058      0.00000
    293       2.0433      0.00000
    294       2.0644      0.00000
    295       2.0910      0.00000
    296       2.1356      0.00000
    297       2.1971      0.00000
    298       2.2230      0.00000
    299       2.2524      0.00000
    300       2.2806      0.00000
    301       2.3653      0.00000
    302       2.3696      0.00000
    303       2.3875      0.00000
    304       2.4699      0.00000
    305       2.4962      0.00000
    306       2.5442      0.00000
    307       2.6019      0.00000
    308       2.6250      0.00000
    309       2.7110      0.00000
    310       2.7314      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
-14.180  -0.004   0.010   0.003   0.000 -14.302  -0.004   0.010
 -0.004 -14.186   0.006  -0.009  -0.004  -0.004 -14.308   0.006
  0.010   0.006 -14.187  -0.003  -0.004   0.010   0.006 -14.309
  0.003  -0.009  -0.003 -14.177  -0.004   0.003  -0.009  -0.003
  0.000  -0.004  -0.004  -0.004 -14.172   0.000  -0.004  -0.004
-14.302  -0.004   0.010   0.003   0.000 -14.363  -0.004   0.009
 -0.004 -14.308   0.006  -0.009  -0.004  -0.004 -14.368   0.005
  0.010   0.006 -14.309  -0.003  -0.004   0.009   0.005 -14.369
  0.003  -0.009  -0.003 -14.300  -0.004   0.002  -0.008  -0.003
  0.000  -0.004  -0.004  -0.004 -14.295   0.000  -0.003  -0.004
  0.001   0.000   0.001   0.000   0.000   0.001   0.000   0.000
  0.001   0.000   0.001   0.000   0.001   0.001   0.000   0.001
  0.005  -0.000   0.002  -0.000   0.003   0.004  -0.001   0.002
 -0.000  -0.000  -0.002   0.005  -0.003  -0.000  -0.000  -0.002
 -0.001  -0.000  -0.003  -0.005   0.005  -0.001  -0.000  -0.002
  0.005  -0.001   0.002  -0.000   0.003   0.005  -0.001   0.002
 -0.000  -0.000  -0.002   0.006  -0.002  -0.000  -0.000  -0.002
 -0.001  -0.000  -0.003  -0.006   0.005  -0.001  -0.000  -0.003
 pseudopotential strength for first ion, spin component:           2
-14.179  -0.004   0.010   0.003  -0.000 -14.301  -0.004   0.009
 -0.004 -14.183   0.006  -0.010  -0.003  -0.004 -14.305   0.005
  0.010   0.006 -14.186  -0.003  -0.004   0.009   0.005 -14.307
  0.003  -0.010  -0.003 -14.176  -0.004   0.002  -0.009  -0.003
 -0.000  -0.003  -0.004  -0.004 -14.170  -0.000  -0.003  -0.004
-14.301  -0.004   0.009   0.002  -0.000 -14.362  -0.003   0.009
 -0.004 -14.305   0.005  -0.009  -0.003  -0.003 -14.366   0.005
  0.009   0.005 -14.307  -0.003  -0.004   0.009   0.005 -14.368
  0.002  -0.009  -0.003 -14.299  -0.004   0.002  -0.009  -0.003
 -0.000  -0.003  -0.004  -0.004 -14.292  -0.000  -0.003  -0.003
  0.001   0.000   0.001  -0.000   0.001   0.001   0.000   0.001
  0.001   0.001   0.001  -0.000   0.001   0.001   0.001   0.001
  0.005  -0.000   0.002  -0.000   0.004   0.004  -0.000   0.002
 -0.000  -0.000  -0.002   0.005  -0.003  -0.000  -0.001  -0.002
 -0.001  -0.000  -0.003  -0.005   0.005  -0.001  -0.000  -0.002
  0.005  -0.001   0.002  -0.000   0.003   0.005  -0.001   0.002
 -0.000  -0.001  -0.002   0.006  -0.002  -0.000  -0.001  -0.002
 -0.001  -0.000  -0.003  -0.006   0.006  -0.001  -0.000  -0.003
 total augmentation occupancy for first ion, spin component:           1
  3.135   0.029   0.048  -0.731   0.093  -1.140  -0.024  -0.044   0.714  -0.093   0.055  -0.010   0.033  -0.032   0.291  -0.003
  0.029   4.724   0.935  -0.102  -0.216  -0.024  -2.683  -0.910   0.091   0.213  -0.020  -0.019   0.646   0.485  -0.024  -0.135
  0.048   0.935   3.403  -0.138   0.124  -0.044  -0.910  -1.403   0.132  -0.115   0.041  -0.023   0.391   0.183   0.011  -0.075
 -0.731  -0.102  -0.138   5.174  -0.146   0.714   0.091   0.132  -3.144   0.154   0.145  -0.035  -0.040   0.066  -0.952   0.006
  0.093  -0.216   0.124  -0.146   5.420  -0.093   0.213  -0.115   0.154  -3.361  -0.093  -0.010   0.490  -0.808   0.028  -0.092
 -1.140  -0.024  -0.044   0.714  -0.093   1.148   0.020   0.039  -0.697   0.092  -0.049   0.013  -0.031   0.031  -0.274   0.005
 -0.024  -2.683  -0.910   0.091   0.213   0.020   2.644   0.884  -0.080  -0.210   0.020   0.015  -0.621  -0.460   0.024   0.148
 -0.044  -0.910  -1.403   0.132  -0.115   0.039   0.884   1.405  -0.126   0.107  -0.037   0.023  -0.377  -0.177  -0.010   0.085
  0.714   0.091   0.132  -3.144   0.154  -0.697  -0.080  -0.126   3.114  -0.160  -0.147   0.041   0.038  -0.066   0.913  -0.007
 -0.093   0.213  -0.115   0.154  -3.361   0.092  -0.210   0.107  -0.160   3.304   0.099   0.001  -0.475   0.775  -0.030   0.105
  0.055  -0.020   0.041   0.145  -0.093  -0.049   0.020  -0.037  -0.147   0.099   2.729  -0.825  -0.011   0.026  -0.037   0.012
 -0.010  -0.019  -0.023  -0.035  -0.010   0.013   0.015   0.023   0.041   0.001  -0.825   0.280   0.021  -0.013   0.010  -0.007
  0.033   0.646   0.391  -0.040   0.490  -0.031  -0.621  -0.377   0.038  -0.475  -0.011   0.021   0.401   0.004  -0.006  -0.097
 -0.032   0.485   0.183   0.066  -0.808   0.031  -0.460  -0.177  -0.066   0.775   0.026  -0.013   0.004   0.412  -0.021  -0.000
  0.291  -0.024   0.011  -0.952   0.028  -0.274   0.024  -0.010   0.913  -0.030  -0.037   0.010  -0.006  -0.021   0.435   0.002
 -0.003  -0.135  -0.075   0.006  -0.092   0.005   0.148   0.085  -0.007   0.105   0.012  -0.007  -0.097  -0.000   0.002   0.027
  0.006  -0.112  -0.033  -0.011   0.168  -0.007   0.119   0.036   0.014  -0.183  -0.011   0.005  -0.000  -0.096   0.005  -0.000
 -0.074   0.006  -0.003   0.200  -0.004   0.077  -0.007   0.002  -0.219   0.006   0.011  -0.004   0.002   0.005  -0.101  -0.001
 total augmentation occupancy for first ion, spin component:           2
  0.002   0.002  -0.004   0.001  -0.015  -0.002  -0.002   0.004  -0.001   0.013  -0.003  -0.001  -0.003   0.000  -0.002  -0.000
  0.002   0.030   0.000  -0.009   0.021  -0.001  -0.028   0.000   0.007  -0.019   0.008   0.003   0.007  -0.006   0.001   0.000
 -0.004   0.000   0.002   0.001   0.006   0.004  -0.000  -0.002  -0.001  -0.006   0.001   0.001   0.001  -0.000   0.001  -0.000
  0.001  -0.009   0.001  -0.003   0.005  -0.001   0.007  -0.001   0.002  -0.004  -0.000   0.000  -0.000   0.001   0.001   0.000
 -0.015   0.021   0.006   0.005   0.034   0.013  -0.019  -0.006  -0.004  -0.032   0.009   0.004   0.010  -0.004   0.003  -0.000
 -0.002  -0.001   0.004  -0.001   0.013   0.003   0.001  -0.004   0.000  -0.012   0.003   0.001   0.003  -0.000   0.002   0.000
 -0.002  -0.028  -0.000   0.007  -0.019   0.001   0.026  -0.000  -0.006   0.017  -0.007  -0.003  -0.007   0.005  -0.001   0.000
  0.004   0.000  -0.002  -0.001  -0.006  -0.004  -0.000   0.003   0.001   0.005  -0.001  -0.001  -0.001  -0.000  -0.001   0.000
 -0.001   0.007  -0.001   0.002  -0.004   0.000  -0.006   0.001  -0.001   0.004   0.000  -0.000   0.000  -0.001  -0.001  -0.000
  0.013  -0.019  -0.006  -0.004  -0.032  -0.012   0.017   0.005   0.004   0.029  -0.009  -0.003  -0.009   0.003  -0.003   0.000
 -0.003   0.008   0.001  -0.000   0.009   0.003  -0.007  -0.001   0.000  -0.009   0.004   0.000   0.003  -0.002   0.001  -0.000
 -0.001   0.003   0.001   0.000   0.004   0.001  -0.003  -0.001  -0.000  -0.003   0.000   0.001   0.001  -0.000   0.000   0.000
 -0.003   0.007   0.001  -0.000   0.010   0.003  -0.007  -0.001   0.000  -0.009   0.003   0.001   0.003  -0.001   0.001  -0.000
  0.000  -0.006  -0.000   0.001  -0.004  -0.000   0.005  -0.000  -0.001   0.003  -0.002  -0.000  -0.001   0.001  -0.000   0.000
 -0.002   0.001   0.001   0.001   0.003   0.002  -0.001  -0.001  -0.001  -0.003   0.001   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  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.425   0.460   9.896  10.780
  2        0.425   0.459   9.895  10.779
  3        0.425   0.461   9.896  10.782
  4        0.421   0.449   9.892  10.761
  5        0.424   0.459   9.895  10.778
  6        0.424   0.458   9.895  10.778
  7        0.334   6.402   4.201  10.937
  8        0.237   6.227   4.118  10.583
  9        0.641   0.047   0.000   0.688
 10        0.642   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        0.641   0.047   0.000   0.688
 16        0.641   0.047   0.000   0.689
 17        0.642   0.047   0.000   0.689
 18        0.641   0.047   0.000   0.688
 19        0.641   0.047   0.000   0.688
 20        0.641   0.047   0.000   0.689
 21        0.643   0.047   0.000   0.689
 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   0.688
 26        0.642   0.047   0.000   0.689
 27        0.643   0.047   0.000   0.690
 28        0.641   0.047   0.000   0.689
 29        0.641   0.047   0.000   0.688
 30        0.643   0.047   0.000   0.690
 31        0.641   0.047   0.000   0.688
 32        0.641   0.047   0.000   0.689
 33        0.635   0.046   0.000   0.682
 34        0.641   0.043   0.000   0.685
 35        0.642   0.043   0.000   0.686
 36        0.641   0.043   0.000   0.684
 37        0.870   1.766   0.000   2.636
 38        0.872   1.768   0.000   2.640
 39        0.872   1.769   0.000   2.641
 40        0.872   1.769   0.000   2.641
 41        0.871   1.768   0.000   2.639
 42        0.871   1.767   0.000   2.639
 43        0.871   1.765   0.000   2.636
 44        0.872   1.768   0.000   2.639
 45        0.872   1.768   0.000   2.640
 46        0.871   1.766   0.000   2.636
 47        0.871   1.769   0.000   2.640
 48        0.871   1.768   0.000   2.639
 49        0.871   1.769   0.000   2.641
 50        0.870   1.764   0.000   2.634
 51        0.871   1.769   0.000   2.640
 52        0.872   1.769   0.000   2.641
 53        0.871   1.768   0.000   2.639
 54        0.871   1.768   0.000   2.639
 55        0.871   1.769   0.000   2.640
 56        0.870   1.765   0.000   2.635
 57        0.870   1.766   0.000   2.636
 58        0.871   1.769   0.000   2.640
 59        0.871   1.768   0.000   2.639
 60        0.871   1.768   0.000   2.639
 61        0.860   1.686   0.000   2.546
 62        0.866   1.763   0.000   2.629
 63        0.862   1.693   0.000   2.555
 64        0.867   1.770   0.000   2.637
 65        0.862   1.690   0.000   2.552
 66        0.866   1.767   0.000   2.633
 67        0.863   1.686   0.000   2.549
 68        0.866   1.768   0.000   2.633
 69        0.862   1.688   0.000   2.551
 70        0.866   1.766   0.000   2.632
 71        0.862   1.691   0.000   2.553
 72        0.866   1.768   0.000   2.634
 73        0.860   1.688   0.000   2.548
 74        0.865   1.767   0.000   2.632
 75        0.862   1.691   0.000   2.554
 76        0.866   1.771   0.000   2.637
 77        0.862   1.689   0.000   2.551
 78        0.866   1.769   0.000   2.635
 79        0.860   1.690   0.000   2.549
 80        0.864   1.770   0.000   2.635
 81        0.860   1.690   0.000   2.550
 82        0.865   1.769   0.000   2.634
 83        0.862   1.689   0.000   2.550
 84        0.866   1.768   0.000   2.634
 85        0.841   1.809   0.000   2.650
 86        1.550   3.462   0.000   5.012
 87        1.549   3.463   0.000   5.011
 88        1.569   3.575   0.000   5.144
 89        1.567   3.575   0.000   5.142
 90        1.567   3.576   0.000   5.143
 91        1.566   3.577   0.000   5.144
 92        1.567   3.572   0.000   5.139
 93        1.567   3.573   0.000   5.140
 94        1.570   3.564   0.000   5.135
 95        1.570   3.568   0.000   5.138
 96        1.569   3.568   0.000   5.138
 97        1.571   3.562   0.000   5.134
 98        1.567   3.572   0.000   5.139
 99        1.567   3.575   0.000   5.142
100        1.567   3.575   0.000   5.142
101        1.567   3.567   0.000   5.134
102        1.567   3.576   0.000   5.142
103        1.566   3.576   0.000   5.143
104        1.567   3.574   0.000   5.140
105        1.566   3.576   0.000   5.142
106        1.565   3.578   0.000   5.143
107        1.569   3.567   0.000   5.136
108        1.569   3.567   0.000   5.136
109        1.566   3.577   0.000   5.143
110        1.567   3.574   0.000   5.140
111        1.566   3.575   0.000   5.141
112        1.608   3.329   0.000   4.937
------------------------------------------------
tot      105.872 198.393  67.688 371.953
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.003   0.003   0.001   0.007
  2        0.001   0.001   0.001   0.002
  3        0.001   0.001   0.001   0.002
  4        0.001   0.001   0.001   0.003
  5        0.002   0.002   0.002   0.005
  6        0.002   0.002   0.002   0.005
  7        0.041   0.026   2.019   2.085
  8        0.034   0.039   3.286   3.359
  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       -0.000  -0.000   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  -0.001   0.000  -0.001
 38       -0.000  -0.000   0.000  -0.001
 39        0.000  -0.000   0.000  -0.000
 40        0.000  -0.000   0.000  -0.000
 41       -0.000  -0.000   0.000  -0.000
 42       -0.000  -0.000   0.000  -0.000
 43       -0.000  -0.002   0.000  -0.002
 44       -0.000  -0.001   0.000  -0.001
 45       -0.000  -0.001   0.000  -0.001
 46       -0.000  -0.002   0.000  -0.002
 47       -0.000  -0.000   0.000  -0.000
 48       -0.000  -0.000   0.000  -0.000
 49        0.000   0.003   0.000   0.003
 50        0.000   0.003   0.000   0.003
 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   0.005   0.000   0.006
 56        0.000   0.006   0.000   0.007
 57        0.000   0.006   0.000   0.006
 58        0.000   0.005   0.000   0.005
 59        0.000   0.000   0.000   0.000
 60        0.000   0.000   0.000   0.000
 61        0.002   0.006   0.000   0.007
 62        0.000   0.003   0.000   0.003
 63        0.000   0.000   0.000   0.000
 64       -0.000  -0.000   0.000  -0.000
 65       -0.000  -0.000   0.000  -0.000
 66        0.000   0.000   0.000   0.000
 67        0.001   0.006   0.000   0.007
 68        0.000   0.005   0.000   0.006
 69        0.001   0.005   0.000   0.006
 70        0.000   0.006   0.000   0.007
 71       -0.000  -0.000   0.000  -0.000
 72        0.000   0.000   0.000   0.000
 73        0.002   0.018   0.000   0.020
 74        0.000  -0.001   0.000  -0.001
 75        0.000   0.000   0.000   0.000
 76       -0.000  -0.000   0.000  -0.000
 77        0.000   0.000   0.000   0.000
 78       -0.000  -0.000   0.000  -0.000
 79        0.004   0.032   0.000   0.036
 80       -0.001  -0.005   0.000  -0.005
 81        0.004   0.032   0.000   0.036
 82       -0.001  -0.004   0.000  -0.005
 83        0.000   0.000   0.000   0.000
 84       -0.000  -0.000   0.000  -0.000
 85       -0.000  -0.001   0.000  -0.001
 86        0.001   0.021   0.000   0.022
 87       -0.001   0.004   0.000   0.003
 88        0.003  -0.002   0.000   0.000
 89        0.000   0.004   0.000   0.004
 90        0.000  -0.000   0.000  -0.000
 91        0.000  -0.000   0.000  -0.000
 92        0.000   0.001   0.000   0.001
 93        0.000   0.000   0.000   0.000
 94        0.001   0.004   0.000   0.005
 95        0.000   0.008   0.000   0.009
 96        0.000   0.007   0.000   0.007
 97        0.001   0.006   0.000   0.007
 98        0.000   0.001   0.000   0.001
 99        0.000   0.000   0.000   0.000
100        0.004   0.007   0.000   0.011
101        0.000   0.009   0.000   0.009
102        0.000   0.000   0.000   0.000
103        0.000   0.000   0.000   0.000
104        0.000  -0.000   0.000  -0.000
105        0.000  -0.000   0.000  -0.000
106        0.001  -0.026   0.000  -0.025
107        0.000   0.017   0.000   0.018
108        0.000   0.017   0.000   0.018
109        0.001  -0.025   0.000  -0.024
110        0.000  -0.000   0.000  -0.000
111        0.000  -0.000   0.000   0.000
112       -0.002  -0.151   0.000  -0.153
------------------------------------------------
tot        0.107   0.101   5.314   5.522
 
    FORLOC:  cpu time    0.1458: real time    0.1460
    FORNL :  cpu time   24.1999: real time   24.2791
    STRESS:  cpu time   30.7377: real time   30.8891
    FORCOR:  cpu time    0.7899: real time    0.7991
    OFIELD:  cpu time    0.0020: real time    0.0020

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

         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)   -5.80448

 E6    (eV) :    -3.9475
 E8    (eV) :    -1.8570
 % E8        : 31.99
    FORVDW:  cpu time    0.5290: real time    0.5329

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   290.35590   290.35590   290.35590
  Ewald   10688.55780 11841.44985 11314.01144   955.08496  -325.09617  -610.21100
  Hartree 20398.39719 21332.32355 20956.13990   702.14324   -66.97589  -396.28453
  E(xc)   -2197.23925 -2196.22632 -2197.07845     1.45594    -1.63127    -1.25993
  Local  -36179.46302-38253.89512-37360.55856 -1634.37964   366.48651   987.60595
  n-local -1168.62101 -1165.47357 -1167.07766    -3.76476     2.51737     5.09196
  augment   582.11491   578.92491   581.05792     1.27577     0.95684    -1.89024
  Kinetic  7585.16993  7569.53519  7580.72161   -22.06218    23.82997    16.09801
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -3.38391    -3.55949    -3.48636    -0.02577     0.03615     0.04265
  -------------------------------------------------------------------------------------
  Total      -4.11146    -6.56511    -5.91425    -0.27244     0.12352    -0.80714
  in kB      -1.48876    -2.37723    -2.14155    -0.09865     0.04473    -0.29227
  external pressure =       -2.00 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     4424.67
      direct lattice vectors                 reciprocal lattice vectors
    18.398700000  0.000000000  0.000000000     0.054351666 -0.031573893 -0.022314542
     9.273388626 15.963318996  0.000000000     0.000000000  0.062643614 -0.022007686
     9.259655441  5.292592791 15.065061618     0.000000000  0.000000000  0.066378753

  length of vectors
    18.398700000 18.461400000 18.458300000     0.066700473  0.066396993  0.066378753


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.106E+02 0.728E+03 -.240E+03   0.929E+01 -.727E+03 0.240E+03   0.131E+01 -.115E+01 -.423E+00
   -.334E+02 0.806E+02 0.749E+03   0.327E+02 -.802E+02 -.749E+03   0.706E+00 -.404E+00 -.431E+00
   -.656E+03 -.239E+03 -.236E+03   0.656E+03 0.239E+03 0.236E+03   0.698E+00 0.193E+00 -.641E-01
   -.159E+02 -.637E+03 0.229E+03   0.164E+02 0.637E+03 -.229E+03   -.529E+00 0.425E+00 0.208E+00
   0.556E+03 0.311E+03 0.229E+03   -.555E+03 -.311E+03 -.229E+03   -.612E+00 -.208E+00 -.198E+00
   0.167E+01 -.117E+02 -.679E+03   -.150E+01 0.115E+02 0.678E+03   -.169E+00 0.175E+00 0.692E+00
   0.668E+03 -.301E+03 -.304E+03   -.665E+03 0.302E+03 0.302E+03   -.243E+01 -.114E+01 0.213E+01
   -.671E+03 0.409E+03 0.256E+03   0.666E+03 -.405E+03 -.254E+03   0.549E+01 -.315E+01 -.229E+01
   0.488E+02 -.784E+02 -.390E+01   -.491E+02 0.840E+02 0.220E+01   0.318E+00 -.562E+01 0.170E+01
   -.421E+02 0.836E+02 -.244E+01   0.468E+02 -.867E+02 0.584E+00   -.469E+01 0.310E+01 0.185E+01
   0.441E+02 0.276E+02 0.798E+02   -.488E+02 -.303E+02 -.821E+02   0.471E+01 0.271E+01 0.231E+01
   -.540E+02 -.244E+02 -.734E+02   0.544E+02 0.246E+02 0.793E+02   -.363E+00 -.119E+00 -.590E+01
   -.205E+00 0.551E+02 -.748E+02   0.211E+00 -.555E+02 0.807E+02   -.542E-02 0.389E+00 -.589E+01
   -.158E+01 -.505E+02 0.772E+02   0.165E+01 0.559E+02 -.795E+02   -.666E-01 -.543E+01 0.232E+01
   0.912E+02 0.110E+02 -.256E+02   -.960E+02 -.143E+02 0.247E+02   0.482E+01 0.327E+01 0.920E+00
   -.968E+02 -.996E+01 0.848E-01   0.102E+03 0.798E+01 -.237E+01   -.508E+01 0.199E+01 0.228E+01
   -.473E+02 0.169E+02 0.819E+02   0.522E+02 -.190E+02 -.843E+02   -.498E+01 0.207E+01 0.243E+01
   0.610E+02 -.678E+01 -.713E+02   -.617E+02 0.593E+01 0.771E+02   0.688E+00 0.838E+00 -.579E+01
   0.449E+02 0.818E+02 0.435E+00   -.496E+02 -.850E+02 -.226E+01   0.467E+01 0.311E+01 0.182E+01
   -.495E+02 -.774E+02 -.188E+01   0.498E+02 0.830E+02 0.884E-01   -.331E+00 -.562E+01 0.179E+01
   -.445E+02 0.804E+02 -.367E-01   0.448E+02 -.861E+02 0.172E+01   -.333E+00 0.562E+01 -.168E+01
   0.473E+02 -.792E+02 -.267E+01   -.519E+02 0.824E+02 0.450E+01   0.466E+01 -.311E+01 -.183E+01
   0.469E+02 0.257E+02 0.765E+02   -.473E+02 -.258E+02 -.824E+02   0.368E+00 0.129E+00 0.589E+01
   -.477E+02 -.264E+02 -.749E+02   0.524E+02 0.291E+02 0.772E+02   -.470E+01 -.271E+01 -.232E+01
   -.457E+02 -.798E+02 -.808E+00   0.504E+02 0.829E+02 0.264E+01   -.466E+01 -.312E+01 -.183E+01
   0.470E+02 0.794E+02 0.146E+01   -.473E+02 -.850E+02 0.318E+00   0.337E+00 0.562E+01 -.178E+01
   -.520E+02 0.100E+02 0.756E+02   0.528E+02 -.913E+01 -.814E+02   -.770E+00 -.880E+00 0.576E+01
   0.545E+02 -.140E+02 -.746E+02   -.594E+02 0.162E+02 0.771E+02   0.489E+01 -.219E+01 -.248E+01
   0.927E+02 0.785E+01 -.143E+02   -.979E+02 -.582E+01 0.165E+02   0.511E+01 -.204E+01 -.214E+01
   -.910E+02 -.136E+02 0.111E+02   0.958E+02 0.168E+02 -.103E+02   -.481E+01 -.327E+01 -.842E+00
   -.288E+00 -.532E+02 0.750E+02   0.278E+00 0.536E+02 -.809E+02   0.111E-01 -.395E+00 0.589E+01
   0.288E+00 0.520E+02 -.758E+02   -.356E+00 -.575E+02 0.781E+02   0.689E-01 0.543E+01 -.233E+01
   0.273E+02 -.530E+02 0.178E+02   -.314E+02 0.494E+02 -.165E+02   0.410E+01 0.366E+01 -.127E+01
   0.180E+02 -.873E+02 0.531E+02   -.199E+02 0.909E+02 -.568E+02   0.196E+01 -.362E+01 0.364E+01
   -.476E+02 -.473E+02 0.341E+02   0.519E+02 0.447E+02 -.362E+02   -.430E+01 0.265E+01 0.214E+01
   -.275E+02 -.820E+02 -.225E+02   0.291E+02 0.846E+02 0.271E+02   -.157E+01 -.260E+01 -.457E+01
   0.125E+03 -.162E+03 -.238E+02   -.126E+03 0.164E+03 0.234E+02   0.340E+00 -.176E+01 0.388E+00
   -.735E+02 0.191E+03 -.202E+02   0.750E+02 -.192E+03 0.196E+02   -.151E+01 0.120E+01 0.523E+00
   0.777E+02 0.556E+02 0.193E+03   -.792E+02 -.564E+02 -.194E+03   0.148E+01 0.817E+00 0.105E+01
   -.138E+03 -.586E+02 -.143E+03   0.139E+03 0.588E+02 0.145E+03   -.383E+00 -.200E+00 -.195E+01
   -.150E+01 0.138E+03 -.152E+03   0.149E+01 -.138E+03 0.154E+03   0.106E-01 0.440E+00 -.192E+01
   -.434E+01 -.932E+02 0.180E+03   0.436E+01 0.949E+02 -.181E+03   -.188E-01 -.167E+01 0.104E+01
   0.200E+03 0.700E+01 -.863E+02   -.202E+03 -.788E+01 0.862E+02   0.174E+01 0.873E+00 0.137E+00
   -.211E+03 -.405E+02 -.302E+02   0.213E+03 0.401E+02 0.294E+02   -.180E+01 0.428E+00 0.777E+00
   -.784E+02 0.341E+02 0.196E+03   0.801E+02 -.346E+02 -.197E+03   -.167E+01 0.558E+00 0.973E+00
   0.160E+03 -.170E+02 -.139E+03   -.160E+03 0.168E+02 0.141E+03   0.453E+00 0.159E+00 -.188E+01
   0.839E+02 0.190E+03 -.989E+01   -.854E+02 -.191E+03 0.946E+01   0.144E+01 0.127E+01 0.427E+00
   -.122E+03 -.159E+03 -.150E+02   0.123E+03 0.161E+03 0.146E+02   -.379E+00 -.189E+01 0.456E+00
   -.106E+03 0.172E+03 0.610E+01   0.106E+03 -.173E+03 -.577E+01   -.409E+00 0.169E+01 -.324E+00
   0.946E+02 -.179E+03 0.105E+01   -.960E+02 0.180E+03 -.639E+00   0.135E+01 -.125E+01 -.404E+00
   0.111E+03 0.651E+02 0.164E+03   -.111E+03 -.653E+02 -.166E+03   0.429E+00 0.222E+00 0.190E+01
   -.990E+02 -.493E+02 -.169E+03   0.100E+03 0.502E+02 0.170E+03   -.142E+01 -.828E+00 -.108E+01
   -.899E+02 -.181E+03 0.837E+01   0.913E+02 0.182E+03 -.794E+01   -.140E+01 -.129E+01 -.419E+00
   0.114E+03 0.168E+03 0.136E+02   -.115E+03 -.170E+03 -.132E+02   0.393E+00 0.188E+01 -.413E+00
   -.117E+03 0.344E+02 0.163E+03   0.118E+03 -.343E+02 -.165E+03   -.591E+00 -.343E-01 0.166E+01
   0.117E+03 -.173E+02 -.168E+03   -.119E+03 0.179E+02 0.169E+03   0.145E+01 -.574E+00 -.120E+01
   0.203E+03 0.306E+02 -.384E+02   -.205E+03 -.302E+02 0.389E+02   0.188E+01 -.358E+00 -.538E+00
   -.202E+03 -.177E+02 0.170E+02   0.204E+03 0.184E+02 -.169E+02   -.165E+01 -.695E+00 -.663E-01
   -.199E+01 -.130E+03 0.155E+03   0.199E+01 0.130E+03 -.157E+03   -.164E-02 -.473E+00 0.188E+01
   -.384E+00 0.101E+03 -.175E+03   0.364E+00 -.102E+03 0.177E+03   0.185E-01 0.165E+01 -.107E+01
   0.210E+03 0.121E+03 -.170E+03   -.215E+03 -.122E+03 0.173E+03   0.414E+01 0.184E+01 -.312E+01
   0.776E+02 0.399E+02 -.625E+02   -.780E+02 -.400E+02 0.627E+02   0.394E+00 0.162E+00 -.303E+00
   -.214E+03 -.842E+02 0.175E+03   0.217E+03 0.866E+02 -.178E+03   -.390E+01 -.241E+01 0.331E+01
   -.827E+02 -.228E+02 0.694E+02   0.832E+02 0.231E+02 -.699E+02   -.524E+00 -.324E+00 0.451E+00
   -.754E+01 0.238E+03 0.160E+03   0.746E+01 -.243E+03 -.163E+03   0.797E-01 0.461E+01 0.323E+01
   -.435E+01 0.809E+02 0.537E+02   0.435E+01 -.816E+02 -.542E+02   -.356E-03 0.641E+00 0.448E+00
   -.207E+02 -.189E+03 -.254E+03   0.200E+02 0.194E+03 0.257E+03   0.714E+00 -.473E+01 -.304E+01
   -.741E+01 -.641E+02 -.119E+03   0.735E+01 0.647E+02 0.119E+03   0.692E-01 -.622E+00 -.503E+00
   0.247E+03 -.480E+02 0.192E+03   -.251E+03 0.506E+02 -.194E+03   0.414E+01 -.262E+01 0.249E+01
   0.102E+03 -.504E+01 0.738E+02   -.102E+03 0.525E+01 -.741E+02   0.489E+00 -.224E+00 0.311E+00
   -.203E+03 0.132E+03 -.156E+03   0.207E+03 -.135E+03 0.159E+03   -.391E+01 0.237E+01 -.330E+01
   -.693E+02 0.475E+02 -.516E+02   0.698E+02 -.478E+02 0.521E+02   -.549E+00 0.328E+00 -.448E+00
   -.189E+03 -.108E+03 0.153E+03   0.193E+03 0.110E+03 -.156E+03   -.409E+01 -.244E+01 0.334E+01
   -.543E+02 -.334E+02 0.439E+02   0.548E+02 0.338E+02 -.444E+02   -.581E+00 -.395E+00 0.495E+00
   0.191E+03 0.103E+03 -.151E+03   -.195E+03 -.105E+03 0.154E+03   0.408E+01 0.241E+01 -.332E+01
   0.578E+02 0.336E+02 -.433E+02   -.585E+02 -.340E+02 0.438E+02   0.644E+00 0.361E+00 -.514E+00
   0.189E+03 -.114E+03 0.156E+03   -.193E+03 0.116E+03 -.159E+03   0.401E+01 -.241E+01 0.337E+01
   0.607E+02 -.362E+02 0.507E+02   -.613E+02 0.366E+02 -.512E+02   0.608E+00 -.364E+00 0.510E+00
   -.192E+03 0.105E+03 -.152E+03   0.196E+03 -.108E+03 0.156E+03   -.396E+01 0.303E+01 -.357E+01
   -.523E+02 0.348E+02 -.454E+02   0.530E+02 -.353E+02 0.461E+02   -.761E+00 0.566E+00 -.667E+00
   -.179E+01 0.212E+03 0.156E+03   0.179E+01 -.217E+03 -.158E+03   0.108E-01 0.529E+01 0.294E+01
   0.180E+01 0.628E+02 0.357E+02   -.180E+01 -.637E+02 -.362E+02   0.314E-02 0.950E+00 0.540E+00
   -.101E+01 -.223E+03 -.154E+03   0.108E+01 0.228E+03 0.157E+03   -.687E-01 -.474E+01 -.327E+01
   -.115E+01 -.718E+02 -.488E+02   0.116E+01 0.725E+02 0.493E+02   -.146E-01 -.720E+00 -.498E+00
   -.288E+02 -.268E+03 0.827E+02   0.282E+02 0.267E+03 -.825E+02   0.601E+00 0.512E+00 -.182E+00
   0.427E+01 0.601E+02 -.142E+02   -.471E+01 -.615E+02 0.148E+02   0.438E+00 0.140E+01 -.554E+00
   -.135E+02 0.902E+01 0.222E+01   0.122E+02 -.804E+01 -.173E+01   0.131E+01 -.992E+00 -.493E+00
   0.437E+03 -.876E+02 -.233E+03   -.448E+03 0.127E+03 0.226E+03   0.104E+02 -.394E+02 0.751E+01
   0.125E+03 0.468E+03 -.241E+03   -.103E+03 -.502E+03 0.239E+03   -.223E+02 0.344E+02 0.164E+01
   -.128E+03 -.325E+02 0.514E+03   0.102E+03 0.187E+02 -.544E+03   0.256E+02 0.139E+02 0.298E+02
   -.482E+03 -.190E+03 -.274E+02   0.500E+03 0.198E+03 0.642E+02   -.172E+02 -.808E+01 -.368E+02
   -.105E+02 0.520E+03 -.435E+02   0.106E+02 -.539E+03 0.811E+02   -.859E-01 0.183E+02 -.375E+02
   -.276E+02 0.153E+03 0.495E+03   0.285E+02 -.124E+03 -.525E+03   -.980E+00 -.291E+02 0.299E+02
   0.251E+03 -.892E+02 -.508E+03   -.286E+03 0.675E+02 0.517E+03   0.351E+02 0.217E+02 -.889E+01
   -.392E+03 -.326E+03 -.236E+03   0.432E+03 0.330E+03 0.224E+03   -.406E+02 -.404E+01 0.130E+02
   0.926E+02 -.859E+02 0.552E+03   -.638E+02 0.841E+02 -.583E+03   -.288E+02 0.177E+01 0.307E+02
   0.560E+03 0.675E+02 -.246E+01   -.577E+03 -.788E+02 0.400E+02   0.176E+02 0.113E+02 -.376E+02
   -.115E+03 0.464E+03 -.219E+03   0.894E+02 -.496E+03 0.215E+03   0.259E+02 0.327E+02 0.372E+01
   -.468E+03 -.813E+02 -.206E+03   0.485E+03 0.119E+03 0.201E+03   -.171E+02 -.377E+02 0.477E+01
   -.409E+03 0.129E+03 0.207E+03   0.420E+03 -.168E+03 -.201E+03   -.115E+02 0.382E+02 -.586E+01
   -.998E+02 -.443E+03 0.213E+03   0.753E+02 0.477E+03 -.209E+03   0.245E+02 -.333E+02 -.361E+01
   0.433E+03 0.228E+03 0.439E+02   -.450E+03 -.237E+03 -.810E+02   0.163E+02 0.891E+01 0.371E+02
   0.117E+03 0.454E+02 -.471E+03   -.926E+02 -.307E+02 0.501E+03   -.245E+02 -.148E+02 -.299E+02
   0.113E+03 -.433E+03 0.208E+03   -.882E+02 0.466E+03 -.203E+03   -.249E+02 -.329E+02 -.468E+01
   0.426E+03 0.114E+03 0.226E+03   -.442E+03 -.152E+03 -.223E+03   0.163E+02 0.379E+02 -.295E+01
   -.457E+03 0.145E+03 0.216E+02   0.472E+03 -.143E+03 -.561E+02   -.157E+02 -.129E+01 0.345E+02
   -.795E+02 0.810E+02 -.499E+03   0.523E+02 -.705E+02 0.530E+03   0.272E+02 -.106E+02 -.311E+02
   0.345E+03 0.326E+03 0.188E+03   -.387E+03 -.324E+03 -.181E+03   0.421E+02 -.164E+01 -.721E+01
   -.290E+03 0.231E+03 0.299E+03   0.325E+03 -.218E+03 -.301E+03   -.356E+02 -.135E+02 0.238E+01
   0.454E+01 -.491E+03 0.408E+02   -.476E+01 0.509E+03 -.782E+02   0.225E+00 -.181E+02 0.374E+02
   0.852E+00 -.133E+03 -.477E+03   -.124E+01 0.105E+03 0.507E+03   0.390E+00 0.283E+02 -.302E+02
   0.190E+03 -.734E+03 0.172E+03   -.188E+03 0.759E+03 -.183E+03   -.159E+01 -.246E+02 0.112E+02
 -----------------------------------------------------------------------------------------------
   -.835E+01 0.255E+02 -.467E+01   0.455E-12 0.227E-12 -.739E-12   0.843E+01 -.254E+02 0.463E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.17363      3.52361      4.43785        -0.001605      0.005494     -0.002774
      9.15612      5.34608      1.83060        -0.001753      0.006143      0.007714
     10.80941      6.25333      4.44904        -0.007939      0.001065     -0.000641
     27.71130     17.78199     10.65037        -0.003709      0.008630     -0.001437
     26.04532     15.00282     10.66128        -0.006364      0.000919     -0.002668
     27.65072     15.94063     13.30891        -0.003104      0.000965      0.006606
      7.64305      6.61198      4.35427         0.000293      0.015507     -0.014938
     29.30427     14.95893     10.66638         0.000031      0.000241     -0.001393
     22.81774      5.18118      6.81692        -0.001955      0.001094     -0.001325
     15.81232     17.40968      6.76581         0.000702     -0.000475     -0.000119
     21.06100     12.16300     14.05207        -0.001569     -0.000154      0.000306
     13.96853      8.08200      2.49205        -0.001203      0.001301      0.000363
     18.45491     15.76036      2.49909        -0.000497     -0.001412      0.000718
     18.46767      7.57134     14.05754         0.000177     -0.000023      0.000217
     25.59171      9.11728      7.39520         0.000494     -0.003484      0.003126
     11.41689      9.67425      6.83283         0.001568     -0.000302     -0.003212
     15.79370     12.20941     14.04366         0.000250     -0.004600     -0.003366
     22.53140      7.44671      2.50129        -0.001210     -0.007037     -0.001922
     21.13600     17.24760      6.78374        -0.000988     -0.002531      0.000177
     14.00131      5.00973      6.80264         0.000256     -0.001992     -0.000355
     14.04582     16.37807      8.20575         0.000133      0.000379      0.000736
     21.04594      4.14909      8.26016        -0.001777     -0.000309      0.000188
     22.82019     13.21347     12.60080        -0.002363      0.000697     -0.000067
     15.72676      9.13445      1.04249        -0.001751      0.002216     -0.000421
     15.76151      3.99472      8.27327         0.000338     -0.002039     -0.000513
     22.89820     16.23019      8.24998        -0.000138     -0.001978      0.000400
     14.08424     13.42768     12.68466         0.000240     -0.001323     -0.001886
     20.82222      8.68355      1.14612        -0.000031     -0.003336     -0.000354
     25.47473     11.28800      8.64202         0.000836     -0.002535      0.003760
     11.30773     11.82995      8.09530         0.001524      0.000016     -0.002000
     18.43495      5.52529     12.60741         0.000261     -0.000310     -0.000080
     18.42352     13.71446      1.05013        -0.000502     -0.000983     -0.000558
      9.44278      9.41718      3.12311         0.011245      0.012285     -0.014956
      9.84754     10.85772      2.14809         0.021756      0.019050     -0.002902
     11.09194      9.60414      2.44538         0.018275      0.016713     -0.001665
     10.54918     10.65621      3.78505         0.008833      0.009605      0.001800
     22.88792      4.13821      7.12536        -0.002617     -0.006093     -0.002794
     14.95632     17.99428      7.09842        -0.004144     -0.000832     -0.001367
     21.92493     12.66049     14.49067        -0.004654     -0.000276     -0.002283
     13.88969      8.05314      1.40621         0.000684     -0.004554      0.003240
     18.45403     15.84564      1.41317         0.004813      0.000164      0.000918
     18.45545      6.57542     14.49843        -0.001493      0.000129      0.005487
     26.48829      9.71415      7.55955         0.003637     -0.004073      0.000520
     10.47366     10.03009      7.24439         0.003736     -0.001400     -0.001247
     14.88348     12.58830     14.50558        -0.001246      0.000534      0.005130
     22.66972      7.59533      1.43068        -0.005225     -0.004243     -0.005724
     21.99384     17.83213      7.11383        -0.001453     -0.005130      0.001745
     13.92851      3.97200      7.12531        -0.005196      0.003480     -0.002298
     13.97421     17.42095      7.89888         0.005588     -0.003631     -0.002787
     21.90243      3.56364      7.92792        -0.005196      0.002038      0.005444
     22.89915     13.24366     13.68667         0.001805      0.001527     -0.000536
     14.86360      8.63674      0.60278        -0.003563      0.002646      0.005466
     14.90525      3.40881      7.94142         0.000735     -0.004268      0.002076
     22.97161     17.26811      7.92827        -0.006481     -0.011137      0.002609
     13.93489     13.26977     13.75200         0.002979     -0.007423      0.001573
     21.72142      8.28488      0.67801        -0.000907     -0.002378     -0.001406
     26.42303     10.92199      8.25054        -0.000903     -0.001506      0.007742
     10.41117     11.23060      7.94232         0.002708     -0.003738     -0.000641
     18.43692      5.43954     13.69335         0.000792     -0.001137      0.001446
     18.43627     14.70993      0.60838        -0.001782     -0.005015      0.006556
      6.66876      3.96068      5.83287         0.003011      0.000172     -0.002455
      5.58882      3.37661      6.70173         0.004120     -0.002727     -0.007288
     11.73802      6.78798      1.69043        -0.000140     -0.001138      0.005047
     12.78495      7.41431      0.82280        -0.001221      0.004203      0.004930
      9.21283      2.38510      1.69834        -0.001004      0.003914      0.002805
      9.19780      1.15978      0.83222        -0.001514      0.004395      0.001723
      9.39292      8.01363      6.22259         0.009075     -0.001963     -0.001742
      9.31426      9.25973      7.04505         0.005214     -0.003484     -0.002188
      6.50573      6.43170      1.62377         0.004985     -0.006798     -0.002392
      5.43303      7.09882      0.81967        -0.000854     -0.002157      0.001732
     11.77521      3.82095      5.83272         0.002246      0.001694      0.001838
     12.82836      3.20682      6.70583        -0.000753      0.001941     -0.000705
     30.21824     17.55608      9.18458         0.006401     -0.004085     -0.001003
     31.27144     18.18063      8.32292        -0.001585      0.006591     -0.001857
     25.05689     14.50403     13.40845         0.001361     -0.001772      0.007214
     24.00447     13.88201     14.27035        -0.001296     -0.001632      0.005386
     25.12024     17.42079      9.22591        -0.000075      0.000003     -0.000993
     24.07089     18.03338      8.34913        -0.004164     -0.000747     -0.002793
     30.16007     14.51700     13.56328         0.002950     -0.000233     -0.005183
     31.17448     13.77670     14.36376        -0.006178      0.002976     -0.002968
     27.50961     12.98320      9.19045        -0.001471      0.000086     -0.000586
     27.58304     11.69286      8.44861         0.006402      0.001327      0.000596
     27.67546     18.89862     13.41281        -0.002158      0.000303      0.005828
     27.69399     20.12522     14.27468        -0.004124     -0.001839      0.005431
     10.23347     10.13323      2.87456         0.012528      0.013238     -0.005907
      9.09968      5.41973      3.83142        -0.003092      0.000929      0.001273
     27.72341     15.87787     11.31008        -0.000536     -0.004787      0.000622
      6.58906      5.17479      5.45953        -0.003486     -0.002575      0.002115
      7.61730      3.15052      5.53327        -0.005621      0.003212      0.000862
     10.74783      6.23917      1.10286         0.000109     -0.001515     -0.000615
     11.92168      6.85124      2.95223         0.001094      0.000712     -0.003136
      9.20988      2.20967      2.96323        -0.003125     -0.002048      0.000904
      9.22789      3.51474      1.10382        -0.001764     -0.002776      0.000685
      8.35589      7.25989      6.12707         0.001024      0.001793      0.002549
     10.50389      7.78556      5.63665         0.000827      0.000502      0.001147
      7.60207      6.19559      1.00694         0.002104      0.000839     -0.001997
      6.29347      6.15832      2.85562        -0.003809     -0.012209     -0.008665
     10.78010      3.09096      5.50605         0.000043      0.000472      0.001806
     11.95620      5.03476      5.48122        -0.000801     -0.004272     -0.000086
     30.34964     16.33184      9.52320         0.003662     -0.005984      0.002478
     29.23366     18.30093      9.53502        -0.005000      0.006342      0.001211
     24.90107     14.41633     12.14415        -0.000439     -0.000024     -0.005033
     26.03282     15.07334     14.00362        -0.000550      0.003096      0.001021
     26.09615     18.16284      9.58233         0.002385      0.003453      0.002511
     24.95690     16.19604      9.55088        -0.000208     -0.002419     -0.004081
     30.35422     14.63802     12.29496         0.003956      0.001440     -0.004200
     29.14088     14.99106     14.17107        -0.005939     -0.000160      0.004009
     26.36583     13.37518      9.60405        -0.004161     -0.003575      0.002713
     28.60195     13.63670      9.38699         0.006552      0.003643     -0.001783
     27.67399     19.06807     12.14743         0.000605     -0.000383     -0.005118
     27.66261     17.77090     14.01370         0.001970     -0.000929     -0.002342
      7.77826      8.06886      3.69908        -0.028925     -0.006224      0.011244
 -----------------------------------------------------------------------------------
    total drift:                                0.080518      0.080383     -0.037456


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -771.99245584 eV

  energy  without entropy=     -771.99196783  energy(sigma->0) =     -771.99221183
 


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


    POTLOK:  cpu time    0.7668: real time    0.7734


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


 stress matrix after NEB project (eV)
     -4.11146     -0.27244     -0.80714
     -0.27244     -6.56511      0.12352
     -0.80714      0.12352     -5.91425
  FORCES: max atom, RMS     0.031651    0.008103
  FORCE total and by dimension    0.085756    0.028925
  Stress total and by dimension    9.821657    6.565106
 writing wavefunctions
     LOOP+:  cpu time  394.4136: real time  396.5415
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.425   0.460   9.896  10.780
  2        0.425   0.459   9.895  10.779
  3        0.425   0.461   9.896  10.782
  4        0.421   0.449   9.892  10.761
  5        0.424   0.459   9.895  10.778
  6        0.424   0.458   9.895  10.778
  7        0.334   6.402   4.201  10.937
  8        0.237   6.227   4.118  10.583
  9        0.641   0.047   0.000   0.688
 10        0.642   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        0.641   0.047   0.000   0.688
 16        0.641   0.047   0.000   0.689
 17        0.642   0.047   0.000   0.689
 18        0.641   0.047   0.000   0.688
 19        0.641   0.047   0.000   0.688
 20        0.641   0.047   0.000   0.689
 21        0.643   0.047   0.000   0.689
 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   0.688
 26        0.642   0.047   0.000   0.689
 27        0.643   0.047   0.000   0.690
 28        0.641   0.047   0.000   0.689
 29        0.641   0.047   0.000   0.688
 30        0.643   0.047   0.000   0.690
 31        0.641   0.047   0.000   0.688
 32        0.641   0.047   0.000   0.689
 33        0.635   0.046   0.000   0.682
 34        0.641   0.043   0.000   0.685
 35        0.642   0.043   0.000   0.686
 36        0.641   0.043   0.000   0.684
 37        0.870   1.766   0.000   2.636
 38        0.872   1.768   0.000   2.640
 39        0.872   1.769   0.000   2.641
 40        0.872   1.769   0.000   2.641
 41        0.871   1.768   0.000   2.639
 42        0.871   1.767   0.000   2.639
 43        0.871   1.765   0.000   2.636
 44        0.872   1.768   0.000   2.639
 45        0.872   1.768   0.000   2.640
 46        0.871   1.766   0.000   2.636
 47        0.871   1.769   0.000   2.640
 48        0.871   1.768   0.000   2.639
 49        0.871   1.769   0.000   2.641
 50        0.870   1.764   0.000   2.634
 51        0.871   1.769   0.000   2.640
 52        0.872   1.769   0.000   2.641
 53        0.871   1.768   0.000   2.639
 54        0.871   1.768   0.000   2.639
 55        0.871   1.769   0.000   2.640
 56        0.870   1.765   0.000   2.635
 57        0.870   1.766   0.000   2.636
 58        0.871   1.769   0.000   2.640
 59        0.871   1.768   0.000   2.639
 60        0.871   1.768   0.000   2.639
 61        0.860   1.686   0.000   2.546
 62        0.866   1.763   0.000   2.629
 63        0.862   1.693   0.000   2.555
 64        0.867   1.770   0.000   2.637
 65        0.862   1.690   0.000   2.552
 66        0.866   1.767   0.000   2.633
 67        0.863   1.686   0.000   2.549
 68        0.866   1.768   0.000   2.633
 69        0.862   1.688   0.000   2.551
 70        0.866   1.766   0.000   2.632
 71        0.862   1.691   0.000   2.553
 72        0.866   1.768   0.000   2.634
 73        0.860   1.688   0.000   2.548
 74        0.865   1.767   0.000   2.632
 75        0.862   1.691   0.000   2.554
 76        0.866   1.771   0.000   2.637
 77        0.862   1.689   0.000   2.551
 78        0.866   1.769   0.000   2.635
 79        0.860   1.690   0.000   2.549
 80        0.864   1.770   0.000   2.635
 81        0.860   1.690   0.000   2.550
 82        0.865   1.769   0.000   2.634
 83        0.862   1.689   0.000   2.550
 84        0.866   1.768   0.000   2.634
 85        0.841   1.809   0.000   2.650
 86        1.550   3.462   0.000   5.012
 87        1.549   3.463   0.000   5.011
 88        1.569   3.575   0.000   5.144
 89        1.567   3.575   0.000   5.142
 90        1.567   3.576   0.000   5.143
 91        1.566   3.577   0.000   5.144
 92        1.567   3.572   0.000   5.139
 93        1.567   3.573   0.000   5.140
 94        1.570   3.564   0.000   5.135
 95        1.570   3.568   0.000   5.138
 96        1.569   3.568   0.000   5.138
 97        1.571   3.562   0.000   5.134
 98        1.567   3.572   0.000   5.139
 99        1.567   3.575   0.000   5.142
100        1.567   3.575   0.000   5.142
101        1.567   3.567   0.000   5.134
102        1.567   3.576   0.000   5.142
103        1.566   3.576   0.000   5.143
104        1.567   3.574   0.000   5.140
105        1.566   3.576   0.000   5.142
106        1.565   3.578   0.000   5.143
107        1.569   3.567   0.000   5.136
108        1.569   3.567   0.000   5.136
109        1.566   3.577   0.000   5.143
110        1.567   3.574   0.000   5.140
111        1.566   3.575   0.000   5.141
112        1.608   3.329   0.000   4.937
------------------------------------------------
tot      105.872 198.393  67.688 371.953
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.003   0.003   0.001   0.007
  2        0.001   0.001   0.001   0.002
  3        0.001   0.001   0.001   0.002
  4        0.001   0.001   0.001   0.003
  5        0.002   0.002   0.002   0.005
  6        0.002   0.002   0.002   0.005
  7        0.041   0.026   2.019   2.085
  8        0.034   0.039   3.286   3.359
  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       -0.000  -0.000   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  -0.001   0.000  -0.001
 38       -0.000  -0.000   0.000  -0.001
 39        0.000  -0.000   0.000  -0.000
 40        0.000  -0.000   0.000  -0.000
 41       -0.000  -0.000   0.000  -0.000
 42       -0.000  -0.000   0.000  -0.000
 43       -0.000  -0.002   0.000  -0.002
 44       -0.000  -0.001   0.000  -0.001
 45       -0.000  -0.001   0.000  -0.001
 46       -0.000  -0.002   0.000  -0.002
 47       -0.000  -0.000   0.000  -0.000
 48       -0.000  -0.000   0.000  -0.000
 49        0.000   0.003   0.000   0.003
 50        0.000   0.003   0.000   0.003
 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   0.005   0.000   0.006
 56        0.000   0.006   0.000   0.007
 57        0.000   0.006   0.000   0.006
 58        0.000   0.005   0.000   0.005
 59        0.000   0.000   0.000   0.000
 60        0.000   0.000   0.000   0.000
 61        0.002   0.006   0.000   0.007
 62        0.000   0.003   0.000   0.003
 63        0.000   0.000   0.000   0.000
 64       -0.000  -0.000   0.000  -0.000
 65       -0.000  -0.000   0.000  -0.000
 66        0.000   0.000   0.000   0.000
 67        0.001   0.006   0.000   0.007
 68        0.000   0.005   0.000   0.006
 69        0.001   0.005   0.000   0.006
 70        0.000   0.006   0.000   0.007
 71       -0.000  -0.000   0.000  -0.000
 72        0.000   0.000   0.000   0.000
 73        0.002   0.018   0.000   0.020
 74        0.000  -0.001   0.000  -0.001
 75        0.000   0.000   0.000   0.000
 76       -0.000  -0.000   0.000  -0.000
 77        0.000   0.000   0.000   0.000
 78       -0.000  -0.000   0.000  -0.000
 79        0.004   0.032   0.000   0.036
 80       -0.001  -0.005   0.000  -0.005
 81        0.004   0.032   0.000   0.036
 82       -0.001  -0.004   0.000  -0.005
 83        0.000   0.000   0.000   0.000
 84       -0.000  -0.000   0.000  -0.000
 85       -0.000  -0.001   0.000  -0.001
 86        0.001   0.021   0.000   0.022
 87       -0.001   0.004   0.000   0.003
 88        0.003  -0.002   0.000   0.000
 89        0.000   0.004   0.000   0.004
 90        0.000  -0.000   0.000  -0.000
 91        0.000  -0.000   0.000  -0.000
 92        0.000   0.001   0.000   0.001
 93        0.000   0.000   0.000   0.000
 94        0.001   0.004   0.000   0.005
 95        0.000   0.008   0.000   0.009
 96        0.000   0.007   0.000   0.007
 97        0.001   0.006   0.000   0.007
 98        0.000   0.001   0.000   0.001
 99        0.000   0.000   0.000   0.000
100        0.004   0.007   0.000   0.011
101        0.000   0.009   0.000   0.009
102        0.000   0.000   0.000   0.000
103        0.000   0.000   0.000   0.000
104        0.000  -0.000   0.000  -0.000
105        0.000  -0.000   0.000  -0.000
106        0.001  -0.026   0.000  -0.025
107        0.000   0.017   0.000   0.018
108        0.000   0.017   0.000   0.018
109        0.001  -0.025   0.000  -0.024
110        0.000  -0.000   0.000  -0.000
111        0.000  -0.000   0.000   0.000
112       -0.002  -0.151   0.000  -0.153
------------------------------------------------
tot        0.107   0.101   5.314   5.522
 

 total amount of memory used by VASP on root node   292402. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      55877. kBytes
   fftplans  :      15967. kBytes
   grid      :      46623. kBytes
   one-center:        373. kBytes
   wavefun   :     143562. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      536.233
                            User time (sec):      531.560
                          System time (sec):        4.673
                         Elapsed time (sec):      542.158
  
                   Maximum memory used (kb):      505100.
                   Average memory used (kb):           0.
  
                          Minor page faults:       160762
                          Major page faults:           10
                 Voluntary context switches:         8128
