 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.05.28  20:43:25
 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  0.293  0.119  0.294-  84 1.96  87 1.96  93 1.96  81 2.00
   2  0.294  0.294  0.118-  91 1.96  85 1.96  88 1.96  81 2.00
   3  0.294  0.294  0.294-  90 1.96  86 1.96  94 1.96  81 2.00
   4  0.707  0.882  0.706-  96 1.96  99 1.96 105 1.96  82 2.00
   5  0.707  0.706  0.706- 103 1.96 100 1.96  97 1.96  82 2.00
   6  0.707  0.706  0.882- 102 1.96 106 1.96  98 1.96  82 2.00
   7  0.118  0.296  0.293-  81 1.93  89 1.95  92 1.95  83 1.99
   8  0.883  0.706  0.706-  82 1.93 104 1.96 101 1.96  95 1.97
   9  0.939  0.165  0.448-  33 1.09
  10  0.164  0.924  0.456-  34 1.09
  11  0.453  0.451  0.932-  35 1.09
  12  0.453  0.451  0.164-  36 1.09
  13  0.453  0.932  0.165-  37 1.09
  14  0.452  0.165  0.932-  38 1.09
  15  0.939  0.447  0.448-  39 1.09
  16  0.164  0.456  0.456-  40 1.09
  17  0.164  0.456  0.924-  41 1.09
  18  0.939  0.448  0.165-  42 1.09
  19  0.453  0.932  0.451-  43 1.09
  20  0.453  0.165  0.451-  44 1.09
  21  0.061  0.835  0.552-  45 1.09
  22  0.835  0.077  0.544-  46 1.09
  23  0.548  0.549  0.835-  47 1.09
  24  0.548  0.549  0.068-  48 1.09
  25  0.548  0.068  0.549-  49 1.09
  26  0.548  0.835  0.549-  50 1.09
  27  0.061  0.552  0.835-  51 1.09
  28  0.836  0.544  0.077-  52 1.09
  29  0.836  0.544  0.543-  53 1.09
  30  0.061  0.552  0.552-  54 1.09
  31  0.548  0.068  0.835-  55 1.09
  32  0.548  0.835  0.068-  56 1.09
  33  0.965  0.093  0.471-   9 1.09  46 1.39  58 1.41
  34  0.092  0.957  0.476-  10 1.09  45 1.39  58 1.41
  35  0.474  0.473  0.961-  11 1.09  47 1.39  60 1.40
  36  0.474  0.473  0.092-  12 1.09  48 1.39  60 1.40
  37  0.474  0.961  0.092-  13 1.09  56 1.39  62 1.40
  38  0.474  0.092  0.961-  14 1.09  55 1.39  62 1.40
  39  0.965  0.471  0.471-  15 1.09  53 1.39  64 1.41
  40  0.092  0.476  0.476-  16 1.09  54 1.39  64 1.41
  41  0.092  0.476  0.956-  17 1.09  51 1.39  66 1.41
  42  0.965  0.471  0.093-  18 1.09  52 1.39  66 1.41
  43  0.474  0.961  0.473-  19 1.09  50 1.39  68 1.40
  44  0.474  0.092  0.473-  20 1.09  49 1.39  68 1.40
  45  0.035  0.908  0.529-  21 1.09  34 1.39  70 1.41
  46  0.907  0.044  0.524-  22 1.09  33 1.39  70 1.41
  47  0.526  0.527  0.907-  23 1.09  35 1.39  72 1.40
  48  0.526  0.527  0.039-  24 1.09  36 1.39  72 1.40
  49  0.526  0.039  0.527-  25 1.09  44 1.39  74 1.40
  50  0.526  0.908  0.527-  26 1.09  43 1.39  74 1.40
  51  0.035  0.529  0.908-  27 1.09  41 1.39  76 1.41
  52  0.908  0.524  0.044-  28 1.09  42 1.39  76 1.41
  53  0.908  0.524  0.524-  29 1.09  39 1.39  78 1.41
  54  0.035  0.529  0.529-  30 1.09  40 1.39  78 1.41
  55  0.526  0.039  0.908-  31 1.09  38 1.39  80 1.40
  56  0.526  0.908  0.039-  32 1.09  37 1.39  80 1.40
  57  0.118  0.103  0.390-  83 1.28  84 1.28  58 1.48
  58  0.058  0.050  0.446-  34 1.41  33 1.41  57 1.48
  59  0.391  0.387  0.111-  86 1.28  85 1.28  60 1.50
  60  0.447  0.446  0.054-  35 1.40  36 1.40  59 1.50
  61  0.391  0.111  0.111-  88 1.28  87 1.28  62 1.50
  62  0.447  0.054  0.054-  37 1.40  38 1.40  61 1.50
  63  0.119  0.389  0.391-  90 1.28  89 1.28  64 1.48
  64  0.058  0.446  0.446-  40 1.41  39 1.41  63 1.48
  65  0.119  0.389  0.101-  91 1.28  92 1.28  66 1.48
  66  0.058  0.446  0.050-  41 1.41  42 1.41  65 1.48
  67  0.391  0.111  0.387-  94 1.28  93 1.28  68 1.50
  68  0.447  0.054  0.446-  43 1.40  44 1.40  67 1.50
  69  0.881  0.899  0.610-  96 1.28  95 1.28  70 1.48
  70  0.942  0.951  0.554-  46 1.41  45 1.41  69 1.48
  71  0.609  0.613  0.889-  98 1.28  97 1.28  72 1.50
  72  0.553  0.555  0.946-  48 1.40  47 1.40  71 1.50
  73  0.610  0.889  0.613- 100 1.28  99 1.28  74 1.50
  74  0.553  0.946  0.555-  49 1.40  50 1.40  73 1.50
  75  0.881  0.610  0.899- 102 1.28 101 1.28  76 1.48
  76  0.942  0.554  0.951-  51 1.41  52 1.41  75 1.48
  77  0.881  0.610  0.610- 103 1.28 104 1.28  78 1.48
  78  0.942  0.554  0.553-  54 1.41  53 1.41  77 1.48
  79  0.609  0.889  0.889- 106 1.28 105 1.28  80 1.50
  80  0.553  0.946  0.946-  55 1.40  56 1.40  79 1.50
  81  0.247  0.252  0.251-   7 1.93   2 2.00   3 2.00   1 2.00
  82  0.754  0.749  0.749-   8 1.93   4 2.00   6 2.00   5 2.00
  83  0.083  0.187  0.365-  57 1.28   7 1.99
  84  0.203  0.061  0.368-  57 1.28   1 1.96
  85  0.369  0.365  0.071-  59 1.28   2 1.96
  86  0.369  0.365  0.195-  59 1.28   3 1.96
  87  0.369  0.072  0.195-  61 1.28   1 1.96
  88  0.369  0.195  0.072-  61 1.28   2 1.96
  89  0.085  0.361  0.368-  63 1.28   7 1.95
  90  0.203  0.369  0.368-  63 1.28   3 1.96
  91  0.203  0.369  0.060-  65 1.28   2 1.96
  92  0.085  0.361  0.186-  65 1.28   7 1.95
  93  0.369  0.072  0.365-  67 1.28   1 1.96
  94  0.369  0.195  0.365-  67 1.28   3 1.96
  95  0.916  0.814  0.635-  69 1.28   8 1.97
  96  0.797  0.940  0.632-  69 1.28   4 1.96
  97  0.631  0.635  0.805-  71 1.28   5 1.96
  98  0.631  0.635  0.928-  71 1.28   6 1.96
  99  0.631  0.928  0.635-  73 1.28   4 1.96
 100  0.631  0.805  0.635-  73 1.28   5 1.96
 101  0.916  0.636  0.814-  75 1.28   8 1.96
 102  0.797  0.631  0.940-  75 1.28   6 1.96
 103  0.797  0.631  0.632-  77 1.28   5 1.96
 104  0.916  0.636  0.635-  77 1.28   8 1.96
 105  0.631  0.928  0.805-  79 1.28   4 1.96
 106  0.631  0.805  0.928-  79 1.28   6 1.96
 

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      8 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.250000  0.250000  0.250000      4.000000
  0.000000  0.000000  0.250000      4.000000
 -0.250000  0.250000  0.250000      4.000000
  0.500000  0.000000  0.250000      4.000000
  0.250000 -0.250000  0.250000      4.000000
  0.000000  0.500000  0.250000      4.000000
 -0.250000 -0.250000  0.250000      4.000000
  0.500000  0.500000  0.250000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
 -0.015648  0.005523 -0.000023      4.000000
  0.000009  0.016595  0.000023      4.000000
  0.000063  0.016633  0.027216      4.000000
 -0.015702  0.005485 -0.027216      4.000000
 -0.000044  0.016556 -0.027169      4.000000
 -0.015595  0.005561  0.027170      4.000000
  0.015667  0.027666  0.000070      4.000000
 -0.031306 -0.005549 -0.000069      4.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      8   k-points in BZ     NKDIM =      8   number of bands    NBANDS=    290
   number of dos      NEDOS =    301   number of ions     NIONS =    106
   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  24  48  26
 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   =    250;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000   0.00000
   ROPT   =    0.00000
 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 =     468.0000    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 =  0.86E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      41.74       281.69
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.774218  1.463060  8.155514  0.599413
  Thomas-Fermi vector in A             =   1.876228
 
 Write flags
   LWAVE  =      T    write WAVECAR
   LCHARG =      T    write CHGCAR
   LVTOT  =      F    write LOCPOT, total local potential
   LVHAR  =      F    write LOCPOT, Hartree potential only
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =     11    0 simple, 1 ext, 2 COOP (PROOUT)


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    PE    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =    0.100 relaxation time in fs

 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field



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


 Static calculation
 charge density and potential will be updated during run
 spin polarized calculation
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 preconditioned conjugated gradient                                        
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           56
 reciprocal scheme for non local part
 use partial core corrections
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.01


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


  energy-cutoff  :      520.00
  volume of cell :     4424.67
      direct lattice vectors                 reciprocal lattice vectors
   -15.955035895  0.021809504 -9.162356341    -0.031421733 -0.022220115 -0.054478314
   -15.991252616 -0.004141312  9.225044847    -0.031208207 -0.022067106  0.054292451
   -10.657092870 15.071009802 -0.000279805     0.000036895  0.066378646  0.000093755

  length of vectors
    18.398707014 18.461355037 18.458303415     0.066700417  0.066397135  0.066378722


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     4424.67
      direct lattice vectors                 reciprocal lattice vectors
   -15.955035895  0.021809504 -9.162356341    -0.031421733 -0.022220115 -0.054478314
   -15.991252616 -0.004141312  9.225044847    -0.031208207 -0.022067106  0.054292451
   -10.657092870 15.071009802 -0.000279805     0.000036895  0.066378646  0.000093755

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
  -0.01564826  0.00552286 -0.00002303       0.125
   0.00000922  0.01659466  0.00002344       0.125
   0.00006261  0.01663291  0.02721613       0.125
  -0.01570164  0.00548460 -0.02721572       0.125
  -0.00004416  0.01655641 -0.02716925       0.125
  -0.01559488  0.00556111  0.02716966       0.125
   0.01566671  0.02766647  0.00006990       0.125
  -0.03130575 -0.00554895 -0.00006949       0.125
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.25000000  0.25000000  0.25000000       0.125
   0.00000000  0.00000000  0.25000000       0.125
  -0.25000000  0.25000000  0.25000000       0.125
   0.50000000  0.00000000  0.25000000       0.125
   0.25000000 -0.25000000  0.25000000       0.125
   0.00000000  0.50000000  0.25000000       0.125
  -0.25000000 -0.25000000  0.25000000       0.125
   0.50000000  0.50000000  0.25000000       0.125
 
 position of ions in fractional coordinates (direct lattice) 
   0.29308919  0.11886228  0.29403936
   0.29380026  0.29426477  0.11809169
   0.29382982  0.29424743  0.29386155
   0.70677145  0.88160323  0.70581313
   0.70668469  0.70578892  0.70592154
   0.70668086  0.70579370  0.88160122
   0.11770003  0.29588709  0.29322975
   0.88254473  0.70564934  0.70589327
   0.93918008  0.16547538  0.44766425
   0.16429480  0.92406651  0.45581376
   0.45255157  0.45119450  0.93178021
   0.45254774  0.45119235  0.16447861
   0.45250992  0.93181153  0.16453310
   0.45249331  0.16451581  0.93186474
   0.93946099  0.44748635  0.44769422
   0.16438206  0.45605356  0.45587015
   0.16437406  0.45605222  0.92368620
   0.93941533  0.44750289  0.16535024
   0.45252070  0.93180491  0.45115289
   0.45250147  0.16450825  0.45113052
   0.06073064  0.83535965  0.55195007
   0.83530144  0.07722472  0.54372948
   0.54753134  0.54888849  0.83540731
   0.54752698  0.54888583  0.06817671
   0.54752145  0.06813953  0.54887570
   0.54754742  0.83540713  0.54891000
   0.06060292  0.55212190  0.83523035
   0.83550605  0.54373782  0.07724830
   0.83552749  0.54372231  0.54347448
   0.06059231  0.55213312  0.55203302
   0.54751766  0.06814554  0.83546831
   0.54754082  0.83541851  0.06814130
   0.96479208  0.09318010  0.47101318
   0.09221676  0.95659220  0.47559788
   0.47380851  0.47300163  0.96081454
   0.47380556  0.47299729  0.09238036
   0.47373586  0.96088234  0.09244220
   0.47372253  0.09241836  0.96092573
   0.96511234  0.47083077  0.47097781
   0.09233728  0.47573754  0.47562748
   0.09232861  0.47574134  0.95629866
   0.96508682  0.47084707  0.09306953
   0.47375362  0.96086815  0.47294687
   0.47373582  0.09241025  0.47293784
   0.03481875  0.90765410  0.52875485
   0.90732975  0.04432988  0.52415898
   0.52631356  0.52713958  0.90749290
   0.52631059  0.52713740  0.03905740
   0.52628150  0.03905413  0.52711423
   0.52630166  0.90750570  0.52712924
   0.03479476  0.52894008  0.90750864
   0.90751494  0.52418365  0.04430416
   0.90753326  0.52418170  0.52396674
   0.03479592  0.52895034  0.52873907
   0.52627604  0.03906025  0.90755657
   0.52629274  0.90751782  0.03907105
   0.11833188  0.10255103  0.38957071
   0.05758958  0.04983078  0.44629991
   0.39086164  0.38738723  0.11086714
   0.44730295  0.44560910  0.05354253
   0.39057514  0.11109644  0.11100197
   0.44716761  0.05363161  0.05366924
   0.11921175  0.38862466  0.39074419
   0.05794494  0.44602571  0.44646666
   0.11916323  0.38867826  0.10146239
   0.05792040  0.44605217  0.04957027
   0.39061921  0.11107597  0.38731318
   0.44719196  0.05361782  0.44553146
   0.88098562  0.89860972  0.61018589
   0.94193585  0.95101725  0.55350673
   0.60947116  0.61263341  0.88895071
   0.55285709  0.55452721  0.94630878
   0.60950155  0.88892054  0.61265094
   0.55285080  0.94630447  0.55452101
   0.88088980  0.61025262  0.89872050
   0.94192939  0.55362537  0.95096944
   0.88089356  0.61025626  0.61011475
   0.94193204  0.55363437  0.55344863
   0.60949620  0.88892144  0.88893370
   0.55284782  0.94631014  0.94633019
   0.24659129  0.25188468  0.25077716
   0.75376258  0.74872058  0.74875683
   0.08342224  0.18726373  0.36455660
   0.20268252  0.06086285  0.36833309
   0.36899479  0.36484828  0.07145794
   0.36902046  0.36480922  0.19468056
   0.36861575  0.07187319  0.19485146
   0.36864566  0.19491428  0.07154313
   0.08470560  0.36085742  0.36803818
   0.20346272  0.36896957  0.36774846
   0.20341525  0.36903883  0.05986805
   0.08463782  0.36093093  0.18643667
   0.36867227  0.07185209  0.36463562
   0.36869495  0.19489191  0.36487841
   0.91571816  0.81368969  0.63527517
   0.79667906  0.94028639  0.63151368
   0.63143771  0.63513540  0.80512183
   0.63144150  0.63512882  0.92831065
   0.63148424  0.92827639  0.63513607
   0.63147660  0.80509000  0.63516858
   0.91553757  0.63551985  0.81376196
   0.79658285  0.63148192  0.94034323
   0.79658634  0.63146952  0.63159417
   0.91554174  0.63553376  0.63514486
   0.63147225  0.92827723  0.80510811
   0.63147165  0.80509180  0.92827105
 
 position of ions in cartesian coordinates  (Angst):
  -9.71061000  4.43737000 -1.58896000
 -10.65177000  1.78495000  0.02267000
 -12.52516000  4.43398000  0.02219000
 -32.89642000 10.64908000  1.65694000
 -30.08470000 10.65144000  0.03584000
 -31.95695000 13.29911000  0.03587000
  -9.73449000  4.42061000  1.65108000
 -32.88802000 10.65485000 -1.57674000
 -22.40161000  6.76655000 -7.07871000
 -22.25596000  6.86933000  7.01910000
 -24.36571000 14.05087000  0.01559000
 -16.18841000  2.48686000  0.01582000
 -23.87409000  2.48569000  4.44990000
 -19.78133000 14.05333000 -2.62850000
 -26.91612000  6.76584000 -4.47972000
 -14.77384000  6.87212000  2.70086000
 -19.75925000 13.92258000  2.70079000
 -23.90669000  2.51063000 -4.47907000
 -26.92869000  6.80534000  4.44966000
 -14.65811000  6.80818000 -2.62851000
 -20.20959000  8.31631000  7.14964000
 -20.35676000  8.21245000 -6.94108000
 -26.41631000 12.60010000  0.04661000
 -18.23975000  1.03716000  0.04684000
 -15.67478000  8.28377000 -4.38815000
 -27.94513000  8.28111000  2.68969000
 -18.69717000 12.58680000  4.53785000
 -22.84882000  1.18018000 -2.63922000
 -27.81753000  8.20668000 -2.63969000
 -15.67912000  8.31873000  4.53813000
 -18.72906000 12.60301000 -4.38814000
 -22.82161000  1.03544000  2.68999000
 -21.90299000  7.11930000 -7.98031000
 -21.83692000  7.16579000  7.97955000
 -25.36301000 14.48882000  0.02199000
 -16.10791000  1.40064000  0.02222000
 -23.90935000  1.39955000  4.52362000
 -19.27682000 14.49207000 -3.48812000
 -27.94683000  7.11721000 -4.49940000
 -14.14969000  7.16823000  3.54254000
 -19.27217000 14.41243000  3.54252000
 -23.91928000  1.42175000 -4.49891000
 -27.96448000  7.13414000  4.52322000
 -14.07637000  7.13760000 -3.48818000
 -20.70505000  7.96587000  8.05398000
 -20.77138000  7.91921000 -7.90448000
 -26.49821000 13.68613000  0.04036000
 -17.24313000  0.59793000  0.04061000
 -14.63887000  7.95546000 -4.46185000
 -28.52698000  7.95209000  3.54947000
 -18.68497000 13.67564000  4.56044000
 -23.33394000  0.68533000 -3.47937000
 -28.44601000  7.91433000 -3.47969000
 -14.64857000  7.96720000  4.56063000
 -18.69329000 13.68911000 -4.46185000
 -23.32575000  0.59656000  3.54980000
  -7.67960000  5.87338000 -0.13827000
  -6.47196000  6.72724000 -0.06809000
 -13.61254000  1.67780000 -0.00758000
 -14.83319000  0.81485000  0.01240000
  -9.19117000  1.68097000 -2.55375000
  -8.56417000  0.81838000 -3.60237000
 -12.28082000  5.88990000  2.49271000
 -12.81506000  6.72812000  3.58357000
  -9.19800000  1.53013000  2.49373000
  -8.58533000  0.74649000  3.58415000
 -12.13622000  5.84526000 -2.55442000
 -12.74045000  6.72414000 -3.60283000
 -34.92886000  9.21161000  0.21764000
 -36.13535000  8.35851000  0.14267000
 -28.99454000 13.40814000  0.06713000
 -27.77334000 14.27159000  0.04980000
 -30.46865000  9.24288000  2.61569000
 -29.86293000  8.36533000  3.66413000
 -33.39108000 13.56131000 -2.44167000
 -34.01625000 14.35032000 -3.52334000
 -30.31550000  9.21173000 -2.44159000
 -29.78002000  8.35928000 -3.52317000
 -33.41295000 13.40674000  2.61567000
 -34.03852000 14.27029000  3.66410000
 -10.63488000  3.78380000  0.06422000
 -31.97886000 11.29786000  0.00053000
  -8.21070000  5.49528000  0.96307000
  -8.13244000  5.55532000 -1.29569000
 -12.48324000  1.08348000 -0.01514000
 -13.79622000  2.94057000 -0.01577000
  -9.10717000  2.94435000 -2.71441000
  -9.76112000  1.08546000 -1.57959000
 -11.04426000  5.54706000  2.55272000
 -13.06567000  5.54525000  1.53946000
  -9.78491000  0.90518000  1.54062000
  -9.10901000  2.81014000  2.55407000
 -10.91714000  5.50317000 -2.71517000
 -12.88765000  5.50632000 -1.58033000
 -34.39242000  9.59084000 -0.88399000
 -34.47750000  9.53103000  1.37455000
 -28.81148000 12.14514000  0.07347000
 -30.12427000 14.00172000  0.07334000
 -31.68836000  9.58207000  2.77733000
 -29.71868000  9.58307000  1.64100000
 -33.44253000 12.28155000 -2.52601000
 -32.82902000 14.18668000 -1.47339000
 -29.53851000  9.53352000 -1.47345000
 -31.53928000  9.58961000 -2.52587000
 -33.49959000 12.14372000  2.77740000
 -32.84225000 14.00042000  1.64098000
 


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


 k-point  1 :   0.2500 0.2500 0.2500  plane waves:  119132
 k-point  2 :   0.0000 0.0000 0.2500  plane waves:  119129
 k-point  3 :  -0.2500 0.2500 0.2500  plane waves:  119143
 k-point  4 :   0.5000 0.0000 0.2500  plane waves:  119144
 k-point  5 :   0.2500-0.2500 0.2500  plane waves:  119160
 k-point  6 :   0.0000 0.5000 0.2500  plane waves:  119163
 k-point  7 :  -0.2500-0.2500 0.2500  plane waves:  119145
 k-point  8 :   0.5000 0.5000 0.2500  plane waves:  119145

 maximum and minimum number of plane-waves per node :     11961    11862

 maximum number of plane-waves:    119163
 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   450410. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      89099. kBytes
   fftplans  :      15969. kBytes
   grid      :      46623. kBytes
   one-center:        342. kBytes
   wavefun   :     268377. kBytes
 
     INWAV:  cpu time   32.4140: real time   32.4905
 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          749 (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    0.0070: real time    0.0093


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


    POTLOK:  cpu time    0.7499: real time    0.7522
    SETDIJ:  cpu time    0.0329: real time    0.0461
    TRIAL :  cpu time   44.7878: real time   45.0000
    CORREC:  cpu time   15.8033: real time   15.8591
    CHARGE:  cpu time    4.7697: real time    4.8012
    --------------------------------------------
      LOOP:  cpu time   66.2440: real time   66.5594

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7351476E+03  (-0.1048803E-08)
 number of electron     468.0000010 magnetization       0.0000003
 augmentation part       82.5796260 magnetization       0.0023701

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.27025268
  Ewald energy   TEWEN  =     32735.23987178
  -Hartree energ DENC   =    -61017.75715711
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1916.77483518
  PAW double counting   =     45744.89265500   -47002.86460004
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5780.65891760
  atomic energy  EATOM  =     32392.95542719
  ---------------------------------------------------
  free energy    TOTEN  =      -735.14763293 eV

  energy without entropy =     -735.14763293  energy(sigma->0) =     -735.14763293


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




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


    POTLOK:  cpu time    0.7545: real time    0.7549
    SETDIJ:  cpu time    0.0271: real time    0.0271
    TRIAL :  cpu time   44.9994: real time   45.1341
    CORREC:  cpu time   15.7638: real time   15.8188
    CHARGE:  cpu time    4.7831: real time    4.7947
    --------------------------------------------
      LOOP:  cpu time   66.3291: real time   66.5313

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6548362E-09  (-0.8461488E-09)
 number of electron     468.0000010 magnetization       0.0000003
 augmentation part       82.5796267 magnetization       0.0023701

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.27025268
  Ewald energy   TEWEN  =     32735.23987178
  -Hartree energ DENC   =    -61017.75713709
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1916.77483804
  PAW double counting   =     45744.89623678   -47002.86819797
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5780.65892433
  atomic energy  EATOM  =     32392.95542719
  ---------------------------------------------------
  free energy    TOTEN  =      -735.14763292 eV

  energy without entropy =     -735.14763292  energy(sigma->0) =     -735.14763292


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


  average scaling for gradient   0.9504


 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 -41.7742       2 -41.7668       3 -41.7667       4 -41.7732       5 -41.7685
       6 -41.7687       7 -78.8839       8 -78.8876       9 -40.8950      10 -40.8452
      11 -40.8755      12 -40.8760      13 -40.8783      14 -40.8780      15 -40.9109
      16 -40.8413      17 -40.8415      18 -40.9105      19 -40.8779      20 -40.8779
      21 -40.9103      22 -40.8470      23 -40.8760      24 -40.8761      25 -40.8772
      26 -40.8781      27 -40.9034      28 -40.8420      29 -40.8419      30 -40.9036
      31 -40.8774      32 -40.8781      33 -57.7299      34 -57.7138      35 -57.7647
      36 -57.7649      37 -57.7675      38 -57.7662      39 -57.7337      40 -57.7034
      41 -57.7040      42 -57.7337      43 -57.7672      44 -57.7660      45 -57.7410
      46 -57.7160      47 -57.7656      48 -57.7656      49 -57.7662      50 -57.7668
      51 -57.7312      52 -57.7085      53 -57.7085      54 -57.7309      55 -57.7664
      56 -57.7670      57 -60.5396      58 -58.0131      59 -60.7066      60 -58.0755
      61 -60.7079      62 -58.0795      63 -60.5473      64 -58.0174      65 -60.5476
      66 -58.0177      67 -60.7074      68 -58.0791      69 -60.5557      70 -58.0328
      71 -60.7050      72 -58.0786      73 -60.7060      74 -58.0786      75 -60.5387
      76 -58.0167      77 -60.5383      78 -58.0163      79 -60.7063      80 -58.0788
      81 -79.1942      82 -79.2034      83 -79.4941      84 -79.3431      85 -79.4479
      86 -79.4486      87 -79.4455      88 -79.4492      89 -79.6355      90 -79.3599
      91 -79.3596      92 -79.6335      93 -79.4448      94 -79.4490      95 -79.5809
      96 -79.3605      97 -79.4445      98 -79.4447      99 -79.4455     100 -79.4461
     101 -79.5828     102 -79.3481     103 -79.3478     104 -79.5825     105 -79.4456
     106 -79.4465
 
 
 
 E-fermi :  -2.4892     XC(G=0):  -2.9957     alpha+bet : -1.9335


 spin component 1

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -47.2062      1.00000
      2     -46.8464      1.00000
      3     -46.8378      1.00000
      4     -44.0764      1.00000
      5     -43.4378      1.00000
      6     -43.1900      1.00000
      7     -25.9238      1.00000
      8     -25.9214      1.00000
      9     -25.8902      1.00000
     10     -25.8898      1.00000
     11     -25.8881      1.00000
     12     -25.8877      1.00000
     13     -25.8707      1.00000
     14     -25.8559      1.00000
     15     -25.8523      1.00000
     16     -25.8462      1.00000
     17     -25.8369      1.00000
     18     -25.7981      1.00000
     19     -23.7039      1.00000
     20     -23.7016      1.00000
     21     -23.7004      1.00000
     22     -23.6994      1.00000
     23     -23.6567      1.00000
     24     -23.6546      1.00000
     25     -23.5980      1.00000
     26     -23.5939      1.00000
     27     -23.5632      1.00000
     28     -23.5623      1.00000
     29     -23.5566      1.00000
     30     -23.5219      1.00000
     31     -22.1614      1.00000
     32     -22.1110      1.00000
     33     -20.3313      1.00000
     34     -20.3301      1.00000
     35     -20.3286      1.00000
     36     -20.2875      1.00000
     37     -20.2831      1.00000
     38     -20.2825      1.00000
     39     -18.0187      1.00000
     40     -18.0080      1.00000
     41     -18.0041      1.00000
     42     -18.0003      1.00000
     43     -17.9966      1.00000
     44     -17.9936      1.00000
     45     -17.4134      1.00000
     46     -17.4131      1.00000
     47     -17.4118      1.00000
     48     -17.3854      1.00000
     49     -17.3846      1.00000
     50     -17.3843      1.00000
     51     -15.3928      1.00000
     52     -15.3503      1.00000
     53     -15.3304      1.00000
     54     -15.3159      1.00000
     55     -15.2912      1.00000
     56     -15.2868      1.00000
     57     -13.9111      1.00000
     58     -13.9095      1.00000
     59     -13.8983      1.00000
     60     -13.8676      1.00000
     61     -13.8597      1.00000
     62     -13.8578      1.00000
     63     -13.5170      1.00000
     64     -13.3893      1.00000
     65     -13.3491      1.00000
     66     -13.2973      1.00000
     67     -13.2428      1.00000
     68     -13.2308      1.00000
     69     -12.6591      1.00000
     70     -12.6052      1.00000
     71     -12.5910      1.00000
     72     -12.5539      1.00000
     73     -12.5316      1.00000
     74     -12.5253      1.00000
     75     -11.8247      1.00000
     76     -11.8022      1.00000
     77     -11.7541      1.00000
     78     -11.7178      1.00000
     79     -11.7141      1.00000
     80     -11.7045      1.00000
     81     -11.6591      1.00000
     82     -11.6355      1.00000
     83     -11.6166      1.00000
     84     -11.5857      1.00000
     85     -11.5252      1.00000
     86     -11.4836      1.00000
     87     -11.4708      1.00000
     88     -11.4273      1.00000
     89     -11.3522      1.00000
     90     -11.2593      1.00000
     91     -11.1388      1.00000
     92     -11.1032      1.00000
     93     -10.7855      1.00000
     94     -10.7794      1.00000
     95     -10.7778      1.00000
     96     -10.7718      1.00000
     97     -10.7491      1.00000
     98     -10.7272      1.00000
     99     -10.1573      1.00000
    100     -10.1220      1.00000
    101     -10.1012      1.00000
    102     -10.0986      1.00000
    103     -10.0724      1.00000
    104     -10.0710      1.00000
    105     -10.0493      1.00000
    106     -10.0434      1.00000
    107      -9.9983      1.00000
    108      -9.9946      1.00000
    109      -9.9026      1.00000
    110      -9.8748      1.00000
    111      -9.8684      1.00000
    112      -9.8289      1.00000
    113      -9.8167      1.00000
    114      -9.8060      1.00000
    115      -9.7956      1.00000
    116      -9.7897      1.00000
    117      -9.7783      1.00000
    118      -9.7753      1.00000
    119      -9.7433      1.00000
    120      -9.7342      1.00000
    121      -9.7327      1.00000
    122      -9.7167      1.00000
    123      -9.7101      1.00000
    124      -9.6708      1.00000
    125      -9.6510      1.00000
    126      -9.6230      1.00000
    127      -9.5671      1.00000
    128      -9.4502      1.00000
    129      -9.3826      1.00000
    130      -9.3750      1.00000
    131      -9.3129      1.00000
    132      -9.2986      1.00000
    133      -9.2312      1.00000
    134      -9.1928      1.00000
    135      -9.1746      1.00000
    136      -9.1659      1.00000
    137      -9.1419      1.00000
    138      -9.1261      1.00000
    139      -9.1255      1.00000
    140      -9.1198      1.00000
    141      -9.1110      1.00000
    142      -9.0993      1.00000
    143      -9.0806      1.00000
    144      -9.0760      1.00000
    145      -9.0740      1.00000
    146      -9.0415      1.00000
    147      -8.8789      1.00000
    148      -8.8238      1.00000
    149      -8.7985      1.00000
    150      -8.7739      1.00000
    151      -8.7465      1.00000
    152      -8.7428      1.00000
    153      -8.4639      1.00000
    154      -8.4574      1.00000
    155      -8.4025      1.00000
    156      -8.3968      1.00000
    157      -8.3853      1.00000
    158      -8.3794      1.00000
    159      -8.3049      1.00000
    160      -8.2680      1.00000
    161      -8.2338      1.00000
    162      -8.2283      1.00000
    163      -8.2133      1.00000
    164      -8.2107      1.00000
    165      -7.9066      1.00000
    166      -7.8901      1.00000
    167      -7.8895      1.00000
    168      -7.8244      1.00000
    169      -7.8132      1.00000
    170      -7.7746      1.00000
    171      -7.7655      1.00000
    172      -7.7463      1.00000
    173      -7.7324      1.00000
    174      -7.6426      1.00000
    175      -7.6156      1.00000
    176      -7.6067      1.00000
    177      -7.0551      1.00000
    178      -7.0529      1.00000
    179      -7.0411      1.00000
    180      -7.0322      1.00000
    181      -7.0246      1.00000
    182      -7.0226      1.00000
    183      -6.8868      1.00000
    184      -6.8028      1.00000
    185      -6.6240      1.00000
    186      -6.6198      1.00000
    187      -6.5834      1.00000
    188      -6.5802      1.00000
    189      -6.5638      1.00000
    190      -6.5631      1.00000
    191      -6.4432      1.00000
    192      -6.4282      1.00000
    193      -6.3022      1.00000
    194      -6.2859      1.00000
    195      -6.2219      1.00000
    196      -6.1399      1.00000
    197      -6.1221      1.00000
    198      -6.1151      1.00000
    199      -6.1120      1.00000
    200      -6.0919      1.00000
    201      -6.0688      1.00000
    202      -6.0177      1.00000
    203      -5.8302      1.00000
    204      -5.8287      1.00000
    205      -5.7810      1.00000
    206      -5.7606      1.00000
    207      -5.7547      1.00000
    208      -5.7186      1.00000
    209      -5.7115      1.00000
    210      -5.6815      1.00000
    211      -5.6347      1.00000
    212      -5.6215      1.00000
    213      -5.6109      1.00000
    214      -5.5844      1.00000
    215      -5.5741      1.00000
    216      -5.5315      1.00000
    217      -5.5269      1.00000
    218      -5.5184      1.00000
    219      -5.3812      1.00000
    220      -5.3789      1.00000
    221      -5.3780      1.00000
    222      -5.3743      1.00000
    223      -5.3690      1.00000
    224      -5.3528      1.00000
    225      -5.2986      1.00000
    226      -5.2981      1.00000
    227      -5.2971      1.00000
    228      -5.2754      1.00000
    229      -5.2709      1.00000
    230      -5.2706      1.00000
    231      -3.4075      1.00000
    232      -3.4065      1.00000
    233      -2.6528      1.00000
    234      -2.6456      1.00000
    235      -2.0153      0.00000
    236      -1.7244      0.00000
    237      -1.6755      0.00000
    238      -1.6627      0.00000
    239      -1.5992      0.00000
    240      -1.5731      0.00000
    241      -1.5399      0.00000
    242      -0.4179      0.00000
    243      -0.3712      0.00000
    244      -0.3513      0.00000
    245      -0.2620      0.00000
    246      -0.1368      0.00000
    247      -0.1356      0.00000
    248      -0.1258      0.00000
    249      -0.1236      0.00000
    250      -0.0930      0.00000
    251      -0.0845      0.00000
    252      -0.0790      0.00000
    253      -0.0653      0.00000
    254      -0.0028      0.00000
    255       0.0860      0.00000
    256       0.2219      0.00000
    257       0.2384      0.00000
    258       0.2986      0.00000
    259       0.6934      0.00000
    260       0.7198      0.00000
    261       0.7616      0.00000
    262       0.8605      0.00000
    263       0.9251      0.00000
    264       0.9501      0.00000
    265       1.0109      0.00000
    266       1.0765      0.00000
    267       1.1882      0.00000
    268       1.3813      0.00000
    269       1.3873      0.00000
    270       1.3924      0.00000
    271       1.5090      0.00000
    272       1.5827      0.00000
    273       1.5920      0.00000
    274       1.6145      0.00000
    275       1.7184      0.00000
    276       1.7402      0.00000
    277       1.7534      0.00000
    278       1.8754      0.00000
    279       1.9301      0.00000
    280       1.9392      0.00000
    281       1.9715      0.00000
    282       2.0222      0.00000
    283       2.0350      0.00000
    284       2.0537      0.00000
    285       2.1048      0.00000
    286       2.1467      0.00000
    287       2.1917      0.00000
    288       2.2255      0.00000
    289       2.3315      0.00000
    290       2.3805      0.00000

 k-point     2 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -47.2062      1.00000
      2     -46.8464      1.00000
      3     -46.8378      1.00000
      4     -44.0764      1.00000
      5     -43.4378      1.00000
      6     -43.1900      1.00000
      7     -25.9238      1.00000
      8     -25.9214      1.00000
      9     -25.8903      1.00000
     10     -25.8898      1.00000
     11     -25.8880      1.00000
     12     -25.8877      1.00000
     13     -25.8707      1.00000
     14     -25.8559      1.00000
     15     -25.8523      1.00000
     16     -25.8462      1.00000
     17     -25.8369      1.00000
     18     -25.7981      1.00000
     19     -23.7039      1.00000
     20     -23.7016      1.00000
     21     -23.7004      1.00000
     22     -23.6994      1.00000
     23     -23.6567      1.00000
     24     -23.6546      1.00000
     25     -23.5980      1.00000
     26     -23.5939      1.00000
     27     -23.5632      1.00000
     28     -23.5623      1.00000
     29     -23.5566      1.00000
     30     -23.5219      1.00000
     31     -22.1614      1.00000
     32     -22.1110      1.00000
     33     -20.3313      1.00000
     34     -20.3300      1.00000
     35     -20.3286      1.00000
     36     -20.2875      1.00000
     37     -20.2831      1.00000
     38     -20.2825      1.00000
     39     -18.0187      1.00000
     40     -18.0079      1.00000
     41     -18.0042      1.00000
     42     -18.0003      1.00000
     43     -17.9966      1.00000
     44     -17.9936      1.00000
     45     -17.4134      1.00000
     46     -17.4131      1.00000
     47     -17.4118      1.00000
     48     -17.3854      1.00000
     49     -17.3846      1.00000
     50     -17.3843      1.00000
     51     -15.3928      1.00000
     52     -15.3503      1.00000
     53     -15.3305      1.00000
     54     -15.3159      1.00000
     55     -15.2912      1.00000
     56     -15.2868      1.00000
     57     -13.9112      1.00000
     58     -13.9094      1.00000
     59     -13.8983      1.00000
     60     -13.8676      1.00000
     61     -13.8596      1.00000
     62     -13.8578      1.00000
     63     -13.5170      1.00000
     64     -13.3892      1.00000
     65     -13.3493      1.00000
     66     -13.2972      1.00000
     67     -13.2428      1.00000
     68     -13.2307      1.00000
     69     -12.6591      1.00000
     70     -12.6051      1.00000
     71     -12.5911      1.00000
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     80     -11.7045      1.00000
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    270       1.3922      0.00000
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    274       1.6156      0.00000
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    276       1.7412      0.00000
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    280       1.9509      0.00000
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    287       2.1760      0.00000
    288       2.2174      0.00000
    289       2.2859      0.00000
    290       2.3749      0.00000

 k-point     3 :      -0.2500    0.2500    0.2500
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      2     -46.8464      1.00000
      3     -46.8378      1.00000
      4     -44.0764      1.00000
      5     -43.4378      1.00000
      6     -43.1900      1.00000
      7     -25.9237      1.00000
      8     -25.9215      1.00000
      9     -25.8902      1.00000
     10     -25.8898      1.00000
     11     -25.8882      1.00000
     12     -25.8877      1.00000
     13     -25.8707      1.00000
     14     -25.8559      1.00000
     15     -25.8523      1.00000
     16     -25.8462      1.00000
     17     -25.8369      1.00000
     18     -25.7981      1.00000
     19     -23.7039      1.00000
     20     -23.7016      1.00000
     21     -23.7004      1.00000
     22     -23.6994      1.00000
     23     -23.6567      1.00000
     24     -23.6546      1.00000
     25     -23.5980      1.00000
     26     -23.5939      1.00000
     27     -23.5632      1.00000
     28     -23.5623      1.00000
     29     -23.5566      1.00000
     30     -23.5220      1.00000
     31     -22.1614      1.00000
     32     -22.1110      1.00000
     33     -20.3313      1.00000
     34     -20.3300      1.00000
     35     -20.3285      1.00000
     36     -20.2875      1.00000
     37     -20.2832      1.00000
     38     -20.2825      1.00000
     39     -18.0146      1.00000
     40     -18.0060      1.00000
     41     -18.0046      1.00000
     42     -18.0032      1.00000
     43     -17.9989      1.00000
     44     -17.9940      1.00000
     45     -17.4134      1.00000
     46     -17.4131      1.00000
     47     -17.4118      1.00000
     48     -17.3855      1.00000
     49     -17.3846      1.00000
     50     -17.3843      1.00000
     51     -15.3682      1.00000
     52     -15.3495      1.00000
     53     -15.3377      1.00000
     54     -15.3234      1.00000
     55     -15.3027      1.00000
     56     -15.2879      1.00000
     57     -13.9111      1.00000
     58     -13.9095      1.00000
     59     -13.8983      1.00000
     60     -13.8687      1.00000
     61     -13.8609      1.00000
     62     -13.8588      1.00000
     63     -13.4751      1.00000
     64     -13.3654      1.00000
     65     -13.3480      1.00000
     66     -13.3352      1.00000
     67     -13.2750      1.00000
     68     -13.2342      1.00000
     69     -12.6397      1.00000
     70     -12.5926      1.00000
     71     -12.5915      1.00000
     72     -12.5647      1.00000
     73     -12.5397      1.00000
     74     -12.5268      1.00000
     75     -11.8244      1.00000
     76     -11.8036      1.00000
     77     -11.7533      1.00000
     78     -11.7259      1.00000
     79     -11.7103      1.00000
     80     -11.6943      1.00000
     81     -11.6549      1.00000
     82     -11.6363      1.00000
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     84     -11.5848      1.00000
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     86     -11.5113      1.00000
     87     -11.4415      1.00000
     88     -11.3923      1.00000
     89     -11.3567      1.00000
     90     -11.2586      1.00000
     91     -11.1466      1.00000
     92     -11.1078      1.00000
     93     -10.7839      1.00000
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     95     -10.7734      1.00000
     96     -10.7694      1.00000
     97     -10.7528      1.00000
     98     -10.7276      1.00000
     99     -10.1607      1.00000
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    223      -5.3633      1.00000
    224      -5.3480      1.00000
    225      -5.2986      1.00000
    226      -5.2975      1.00000
    227      -5.2967      1.00000
    228      -5.2751      1.00000
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    231      -3.4076      1.00000
    232      -3.4065      1.00000
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    235      -2.0153      0.00000
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    238      -1.6445      0.00000
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    261       0.7522      0.00000
    262       0.7785      0.00000
    263       0.8843      0.00000
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    265       1.0931      0.00000
    266       1.1491      0.00000
    267       1.1517      0.00000
    268       1.3094      0.00000
    269       1.4409      0.00000
    270       1.5278      0.00000
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    280       1.9170      0.00000
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    283       2.0279      0.00000
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    287       2.1246      0.00000
    288       2.1816      0.00000
    289       2.2230      0.00000
    290       2.3148      0.00000

 k-point     4 :       0.5000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -47.2062      1.00000
      2     -46.8464      1.00000
      3     -46.8378      1.00000
      4     -44.0764      1.00000
      5     -43.4378      1.00000
      6     -43.1900      1.00000
      7     -25.9237      1.00000
      8     -25.9215      1.00000
      9     -25.8903      1.00000
     10     -25.8897      1.00000
     11     -25.8881      1.00000
     12     -25.8877      1.00000
     13     -25.8707      1.00000
     14     -25.8559      1.00000
     15     -25.8523      1.00000
     16     -25.8462      1.00000
     17     -25.8369      1.00000
     18     -25.7981      1.00000
     19     -23.7039      1.00000
     20     -23.7016      1.00000
     21     -23.7004      1.00000
     22     -23.6994      1.00000
     23     -23.6567      1.00000
     24     -23.6546      1.00000
     25     -23.5980      1.00000
     26     -23.5940      1.00000
     27     -23.5632      1.00000
     28     -23.5623      1.00000
     29     -23.5566      1.00000
     30     -23.5220      1.00000
     31     -22.1614      1.00000
     32     -22.1110      1.00000
     33     -20.3313      1.00000
     34     -20.3300      1.00000
     35     -20.3286      1.00000
     36     -20.2875      1.00000
     37     -20.2832      1.00000
     38     -20.2825      1.00000
     39     -18.0146      1.00000
     40     -18.0060      1.00000
     41     -18.0046      1.00000
     42     -18.0031      1.00000
     43     -17.9989      1.00000
     44     -17.9941      1.00000
     45     -17.4134      1.00000
     46     -17.4131      1.00000
     47     -17.4118      1.00000
     48     -17.3855      1.00000
     49     -17.3846      1.00000
     50     -17.3843      1.00000
     51     -15.3683      1.00000
     52     -15.3493      1.00000
     53     -15.3377      1.00000
     54     -15.3234      1.00000
     55     -15.3026      1.00000
     56     -15.2880      1.00000
     57     -13.9112      1.00000
     58     -13.9094      1.00000
     59     -13.8984      1.00000
     60     -13.8687      1.00000
     61     -13.8609      1.00000
     62     -13.8589      1.00000
     63     -13.4752      1.00000
     64     -13.3653      1.00000
     65     -13.3482      1.00000
     66     -13.3350      1.00000
     67     -13.2749      1.00000
     68     -13.2343      1.00000
     69     -12.6397      1.00000
     70     -12.5926      1.00000
     71     -12.5916      1.00000
     72     -12.5647      1.00000
     73     -12.5397      1.00000
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     75     -11.8245      1.00000
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    289       2.2183      0.00000
    290       2.2677      0.00000

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      2     -46.8464      1.00000
      3     -46.8378      1.00000
      4     -44.0764      1.00000
      5     -43.4378      1.00000
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      8     -25.9217      1.00000
      9     -25.8903      1.00000
     10     -25.8893      1.00000
     11     -25.8885      1.00000
     12     -25.8878      1.00000
     13     -25.8707      1.00000
     14     -25.8560      1.00000
     15     -25.8522      1.00000
     16     -25.8462      1.00000
     17     -25.8369      1.00000
     18     -25.7981      1.00000
     19     -23.7039      1.00000
     20     -23.7016      1.00000
     21     -23.7004      1.00000
     22     -23.6994      1.00000
     23     -23.6567      1.00000
     24     -23.6546      1.00000
     25     -23.5980      1.00000
     26     -23.5940      1.00000
     27     -23.5632      1.00000
     28     -23.5623      1.00000
     29     -23.5566      1.00000
     30     -23.5220      1.00000
     31     -22.1614      1.00000
     32     -22.1110      1.00000
     33     -20.3311      1.00000
     34     -20.3301      1.00000
     35     -20.3287      1.00000
     36     -20.2874      1.00000
     37     -20.2832      1.00000
     38     -20.2825      1.00000
     39     -18.0138      1.00000
     40     -18.0098      1.00000
     41     -18.0045      1.00000
     42     -18.0000      1.00000
     43     -17.9995      1.00000
     44     -17.9937      1.00000
     45     -17.4134      1.00000
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     50     -17.3843      1.00000
     51     -15.3724      1.00000
     52     -15.3524      1.00000
     53     -15.3381      1.00000
     54     -15.3142      1.00000
     55     -15.3049      1.00000
     56     -15.2872      1.00000
     57     -13.9122      1.00000
     58     -13.9063      1.00000
     59     -13.9016      1.00000
     60     -13.8659      1.00000
     61     -13.8628      1.00000
     62     -13.8580      1.00000
     63     -13.4646      1.00000
     64     -13.4161      1.00000
     65     -13.3429      1.00000
     66     -13.2927      1.00000
     67     -13.2849      1.00000
     68     -13.2302      1.00000
     69     -12.6330      1.00000
     70     -12.6131      1.00000
     71     -12.5922      1.00000
     72     -12.5506      1.00000
     73     -12.5424      1.00000
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     75     -11.8349      1.00000
     76     -11.7903      1.00000
     77     -11.7584      1.00000
     78     -11.7160      1.00000
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     80     -11.6939      1.00000
     81     -11.6715      1.00000
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     87     -11.4692      1.00000
     88     -11.4106      1.00000
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     95     -10.7755      1.00000
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     98     -10.7309      1.00000
     99     -10.1509      1.00000
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    231      -3.4074      1.00000
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    265       1.0520      0.00000
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    268       1.3048      0.00000
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    280       1.9059      0.00000
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    287       2.1487      0.00000
    288       2.1877      0.00000
    289       2.1976      0.00000
    290       2.3239      0.00000

 k-point     6 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
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      2     -46.8464      1.00000
      3     -46.8378      1.00000
      4     -44.0764      1.00000
      5     -43.4378      1.00000
      6     -43.1900      1.00000
      7     -25.9235      1.00000
      8     -25.9217      1.00000
      9     -25.8902      1.00000
     10     -25.8894      1.00000
     11     -25.8885      1.00000
     12     -25.8877      1.00000
     13     -25.8707      1.00000
     14     -25.8560      1.00000
     15     -25.8522      1.00000
     16     -25.8462      1.00000
     17     -25.8369      1.00000
     18     -25.7981      1.00000
     19     -23.7039      1.00000
     20     -23.7016      1.00000
     21     -23.7004      1.00000
     22     -23.6994      1.00000
     23     -23.6567      1.00000
     24     -23.6546      1.00000
     25     -23.5980      1.00000
     26     -23.5940      1.00000
     27     -23.5632      1.00000
     28     -23.5623      1.00000
     29     -23.5566      1.00000
     30     -23.5220      1.00000
     31     -22.1614      1.00000
     32     -22.1110      1.00000
     33     -20.3311      1.00000
     34     -20.3301      1.00000
     35     -20.3287      1.00000
     36     -20.2874      1.00000
     37     -20.2832      1.00000
     38     -20.2825      1.00000
     39     -18.0138      1.00000
     40     -18.0098      1.00000
     41     -18.0045      1.00000
     42     -18.0001      1.00000
     43     -17.9995      1.00000
     44     -17.9937      1.00000
     45     -17.4134      1.00000
     46     -17.4130      1.00000
     47     -17.4119      1.00000
     48     -17.3854      1.00000
     49     -17.3846      1.00000
     50     -17.3843      1.00000
     51     -15.3723      1.00000
     52     -15.3524      1.00000
     53     -15.3381      1.00000
     54     -15.3142      1.00000
     55     -15.3050      1.00000
     56     -15.2871      1.00000
     57     -13.9122      1.00000
     58     -13.9064      1.00000
     59     -13.9016      1.00000
     60     -13.8659      1.00000
     61     -13.8629      1.00000
     62     -13.8580      1.00000
     63     -13.4646      1.00000
     64     -13.4161      1.00000
     65     -13.3429      1.00000
     66     -13.2926      1.00000
     67     -13.2851      1.00000
     68     -13.2301      1.00000
     69     -12.6330      1.00000
     70     -12.6132      1.00000
     71     -12.5922      1.00000
     72     -12.5507      1.00000
     73     -12.5424      1.00000
     74     -12.5259      1.00000
     75     -11.8348      1.00000
     76     -11.7903      1.00000
     77     -11.7584      1.00000
     78     -11.7159      1.00000
     79     -11.7046      1.00000
     80     -11.6941      1.00000
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     88     -11.4105      1.00000
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     91     -11.1545      1.00000
     92     -11.1130      1.00000
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     95     -10.7755      1.00000
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     98     -10.7308      1.00000
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    250      -0.0958      0.00000
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    266       1.1476      0.00000
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    268       1.3047      0.00000
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    270       1.5147      0.00000
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    272       1.5876      0.00000
    273       1.6026      0.00000
    274       1.7171      0.00000
    275       1.7491      0.00000
    276       1.7612      0.00000
    277       1.8387      0.00000
    278       1.8607      0.00000
    279       1.8794      0.00000
    280       1.9132      0.00000
    281       1.9351      0.00000
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    287       2.1463      0.00000
    288       2.1852      0.00000
    289       2.2375      0.00000
    290       2.3390      0.00000

 k-point     7 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
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      2     -46.8464      1.00000
      3     -46.8378      1.00000
      4     -44.0764      1.00000
      5     -43.4378      1.00000
      6     -43.1900      1.00000
      7     -25.9235      1.00000
      8     -25.9217      1.00000
      9     -25.8903      1.00000
     10     -25.8893      1.00000
     11     -25.8884      1.00000
     12     -25.8878      1.00000
     13     -25.8707      1.00000
     14     -25.8559      1.00000
     15     -25.8522      1.00000
     16     -25.8462      1.00000
     17     -25.8369      1.00000
     18     -25.7981      1.00000
     19     -23.7039      1.00000
     20     -23.7016      1.00000
     21     -23.7004      1.00000
     22     -23.6994      1.00000
     23     -23.6567      1.00000
     24     -23.6546      1.00000
     25     -23.5980      1.00000
     26     -23.5940      1.00000
     27     -23.5632      1.00000
     28     -23.5623      1.00000
     29     -23.5566      1.00000
     30     -23.5220      1.00000
     31     -22.1614      1.00000
     32     -22.1110      1.00000
     33     -20.3311      1.00000
     34     -20.3301      1.00000
     35     -20.3287      1.00000
     36     -20.2874      1.00000
     37     -20.2832      1.00000
     38     -20.2825      1.00000
     39     -18.0143      1.00000
     40     -18.0098      1.00000
     41     -18.0036      1.00000
     42     -18.0014      1.00000
     43     -17.9965      1.00000
     44     -17.9957      1.00000
     45     -17.4134      1.00000
     46     -17.4130      1.00000
     47     -17.4119      1.00000
     48     -17.3854      1.00000
     49     -17.3846      1.00000
     50     -17.3843      1.00000
     51     -15.3741      1.00000
     52     -15.3565      1.00000
     53     -15.3264      1.00000
     54     -15.3151      1.00000
     55     -15.3083      1.00000
     56     -15.2887      1.00000
     57     -13.9122      1.00000
     58     -13.9063      1.00000
     59     -13.9016      1.00000
     60     -13.8665      1.00000
     61     -13.8625      1.00000
     62     -13.8578      1.00000
     63     -13.4664      1.00000
     64     -13.4148      1.00000
     65     -13.3418      1.00000
     66     -13.3028      1.00000
     67     -13.2640      1.00000
     68     -13.2419      1.00000
     69     -12.6331      1.00000
     70     -12.6136      1.00000
     71     -12.5911      1.00000
     72     -12.5537      1.00000
     73     -12.5355      1.00000
     74     -12.5301      1.00000
     75     -11.8361      1.00000
     76     -11.7902      1.00000
     77     -11.7577      1.00000
     78     -11.7211      1.00000
     79     -11.7043      1.00000
     80     -11.6911      1.00000
     81     -11.6657      1.00000
     82     -11.6487      1.00000
     83     -11.6236      1.00000
     84     -11.5672      1.00000
     85     -11.5415      1.00000
     86     -11.4873      1.00000
     87     -11.4670      1.00000
     88     -11.4099      1.00000
     89     -11.3713      1.00000
     90     -11.2233      1.00000
     91     -11.1549      1.00000
     92     -11.1137      1.00000
     93     -10.7814      1.00000
     94     -10.7791      1.00000
     95     -10.7775      1.00000
     96     -10.7684      1.00000
     97     -10.7508      1.00000
     98     -10.7324      1.00000
     99     -10.1511      1.00000
    100     -10.1343      1.00000
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    103     -10.0709      1.00000
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    106     -10.0401      1.00000
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    110      -9.8662      1.00000
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    203      -5.8224      1.00000
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    215      -5.5843      1.00000
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    218      -5.5220      1.00000
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    220      -5.3766      1.00000
    221      -5.3723      1.00000
    222      -5.3704      1.00000
    223      -5.3672      1.00000
    224      -5.3559      1.00000
    225      -5.2983      1.00000
    226      -5.2978      1.00000
    227      -5.2966      1.00000
    228      -5.2752      1.00000
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    230      -5.2703      1.00000
    231      -3.4074      1.00000
    232      -3.4065      1.00000
    233      -2.6509      1.00000
    234      -2.6444      1.00000
    235      -2.0153      0.00000
    236      -1.7607      0.00000
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    238      -1.6411      0.00000
    239      -1.5963      0.00000
    240      -1.5884      0.00000
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    242      -0.4149      0.00000
    243      -0.3752      0.00000
    244      -0.3491      0.00000
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    246      -0.1368      0.00000
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    250      -0.0965      0.00000
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    254       0.0021      0.00000
    255       0.1259      0.00000
    256       0.1886      0.00000
    257       0.2154      0.00000
    258       0.3078      0.00000
    259       0.6922      0.00000
    260       0.7219      0.00000
    261       0.7619      0.00000
    262       0.7930      0.00000
    263       0.8564      0.00000
    264       0.9480      0.00000
    265       1.0552      0.00000
    266       1.1486      0.00000
    267       1.2710      0.00000
    268       1.3033      0.00000
    269       1.3631      0.00000
    270       1.5145      0.00000
    271       1.5358      0.00000
    272       1.5926      0.00000
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    274       1.7208      0.00000
    275       1.7500      0.00000
    276       1.7625      0.00000
    277       1.8228      0.00000
    278       1.8549      0.00000
    279       1.8822      0.00000
    280       1.9091      0.00000
    281       1.9410      0.00000
    282       1.9688      0.00000
    283       1.9876      0.00000
    284       2.0220      0.00000
    285       2.0597      0.00000
    286       2.0889      0.00000
    287       2.1561      0.00000
    288       2.1775      0.00000
    289       2.1920      0.00000
    290       2.2722      0.00000

 k-point     8 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -47.2062      1.00000
      2     -46.8464      1.00000
      3     -46.8378      1.00000
      4     -44.0764      1.00000
      5     -43.4378      1.00000
      6     -43.1900      1.00000
      7     -25.9235      1.00000
      8     -25.9217      1.00000
      9     -25.8902      1.00000
     10     -25.8894      1.00000
     11     -25.8885      1.00000
     12     -25.8877      1.00000
     13     -25.8707      1.00000
     14     -25.8559      1.00000
     15     -25.8522      1.00000
     16     -25.8462      1.00000
     17     -25.8369      1.00000
     18     -25.7981      1.00000
     19     -23.7039      1.00000
     20     -23.7016      1.00000
     21     -23.7004      1.00000
     22     -23.6994      1.00000
     23     -23.6567      1.00000
     24     -23.6546      1.00000
     25     -23.5980      1.00000
     26     -23.5940      1.00000
     27     -23.5632      1.00000
     28     -23.5623      1.00000
     29     -23.5566      1.00000
     30     -23.5220      1.00000
     31     -22.1614      1.00000
     32     -22.1110      1.00000
     33     -20.3311      1.00000
     34     -20.3301      1.00000
     35     -20.3287      1.00000
     36     -20.2874      1.00000
     37     -20.2832      1.00000
     38     -20.2825      1.00000
     39     -18.0143      1.00000
     40     -18.0099      1.00000
     41     -18.0035      1.00000
     42     -18.0014      1.00000
     43     -17.9965      1.00000
     44     -17.9957      1.00000
     45     -17.4134      1.00000
     46     -17.4130      1.00000
     47     -17.4119      1.00000
     48     -17.3854      1.00000
     49     -17.3846      1.00000
     50     -17.3843      1.00000
     51     -15.3742      1.00000
     52     -15.3564      1.00000
     53     -15.3264      1.00000
     54     -15.3151      1.00000
     55     -15.3083      1.00000
     56     -15.2887      1.00000
     57     -13.9121      1.00000
     58     -13.9064      1.00000
     59     -13.9015      1.00000
     60     -13.8665      1.00000
     61     -13.8625      1.00000
     62     -13.8578      1.00000
     63     -13.4664      1.00000
     64     -13.4149      1.00000
     65     -13.3416      1.00000
     66     -13.3029      1.00000
     67     -13.2640      1.00000
     68     -13.2419      1.00000
     69     -12.6330      1.00000
     70     -12.6137      1.00000
     71     -12.5910      1.00000
     72     -12.5537      1.00000
     73     -12.5355      1.00000
     74     -12.5301      1.00000
     75     -11.8361      1.00000
     76     -11.7902      1.00000
     77     -11.7577      1.00000
     78     -11.7212      1.00000
     79     -11.7042      1.00000
     80     -11.6911      1.00000
     81     -11.6657      1.00000
     82     -11.6487      1.00000
     83     -11.6235      1.00000
     84     -11.5671      1.00000
     85     -11.5416      1.00000
     86     -11.4875      1.00000
     87     -11.4669      1.00000
     88     -11.4099      1.00000
     89     -11.3712      1.00000
     90     -11.2232      1.00000
     91     -11.1551      1.00000
     92     -11.1136      1.00000
     93     -10.7813      1.00000
     94     -10.7791      1.00000
     95     -10.7775      1.00000
     96     -10.7685      1.00000
     97     -10.7508      1.00000
     98     -10.7324      1.00000
     99     -10.1511      1.00000
    100     -10.1343      1.00000
    101     -10.1053      1.00000
    102     -10.0963      1.00000
    103     -10.0708      1.00000
    104     -10.0625      1.00000
    105     -10.0491      1.00000
    106     -10.0400      1.00000
    107     -10.0107      1.00000
    108     -10.0030      1.00000
    109      -9.8990      1.00000
    110      -9.8662      1.00000
    111      -9.8515      1.00000
    112      -9.8211      1.00000
    113      -9.8141      1.00000
    114      -9.8030      1.00000
    115      -9.7999      1.00000
    116      -9.7931      1.00000
    117      -9.7859      1.00000
    118      -9.7798      1.00000
    119      -9.7630      1.00000
    120      -9.7338      1.00000
    121      -9.7307      1.00000
    122      -9.7153      1.00000
    123      -9.7037      1.00000
    124      -9.6690      1.00000
    125      -9.6575      1.00000
    126      -9.6234      1.00000
    127      -9.5314      1.00000
    128      -9.4813      1.00000
    129      -9.3921      1.00000
    130      -9.3767      1.00000
    131      -9.3354      1.00000
    132      -9.2881      1.00000
    133      -9.2326      1.00000
    134      -9.1938      1.00000
    135      -9.1622      1.00000
    136      -9.1576      1.00000
    137      -9.1431      1.00000
    138      -9.1320      1.00000
    139      -9.1224      1.00000
    140      -9.1061      1.00000
    141      -9.1049      1.00000
    142      -9.0967      1.00000
    143      -9.0913      1.00000
    144      -9.0814      1.00000
    145      -9.0642      1.00000
    146      -9.0397      1.00000
    147      -8.8669      1.00000
    148      -8.8302      1.00000
    149      -8.7885      1.00000
    150      -8.7772      1.00000
    151      -8.7592      1.00000
    152      -8.7451      1.00000
    153      -8.4562      1.00000
    154      -8.4434      1.00000
    155      -8.4084      1.00000
    156      -8.3966      1.00000
    157      -8.3953      1.00000
    158      -8.3631      1.00000
    159      -8.3177      1.00000
    160      -8.2799      1.00000
    161      -8.2516      1.00000
    162      -8.2408      1.00000
    163      -8.2225      1.00000
    164      -8.2081      1.00000
    165      -7.8964      1.00000
    166      -7.8600      1.00000
    167      -7.8342      1.00000
    168      -7.8280      1.00000
    169      -7.8052      1.00000
    170      -7.8035      1.00000
    171      -7.7821      1.00000
    172      -7.7541      1.00000
    173      -7.7200      1.00000
    174      -7.6653      1.00000
    175      -7.6307      1.00000
    176      -7.5942      1.00000
    177      -7.0550      1.00000
    178      -7.0462      1.00000
    179      -7.0374      1.00000
    180      -7.0369      1.00000
    181      -7.0300      1.00000
    182      -7.0226      1.00000
    183      -6.8851      1.00000
    184      -6.8038      1.00000
    185      -6.6232      1.00000
    186      -6.6199      1.00000
    187      -6.5817      1.00000
    188      -6.5770      1.00000
    189      -6.5690      1.00000
    190      -6.5620      1.00000
    191      -6.4447      1.00000
    192      -6.4284      1.00000
    193      -6.3002      1.00000
    194      -6.2883      1.00000
    195      -6.2218      1.00000
    196      -6.1349      1.00000
    197      -6.1262      1.00000
    198      -6.1139      1.00000
    199      -6.1110      1.00000
    200      -6.0927      1.00000
    201      -6.0711      1.00000
    202      -6.0192      1.00000
    203      -5.8223      1.00000
    204      -5.8157      1.00000
    205      -5.7727      1.00000
    206      -5.7695      1.00000
    207      -5.7512      1.00000
    208      -5.7361      1.00000
    209      -5.7161      1.00000
    210      -5.6854      1.00000
    211      -5.6331      1.00000
    212      -5.6098      1.00000
    213      -5.5995      1.00000
    214      -5.5878      1.00000
    215      -5.5843      1.00000
    216      -5.5433      1.00000
    217      -5.5336      1.00000
    218      -5.5220      1.00000
    219      -5.3784      1.00000
    220      -5.3765      1.00000
    221      -5.3724      1.00000
    222      -5.3703      1.00000
    223      -5.3672      1.00000
    224      -5.3559      1.00000
    225      -5.2983      1.00000
    226      -5.2978      1.00000
    227      -5.2966      1.00000
    228      -5.2752      1.00000
    229      -5.2708      1.00000
    230      -5.2704      1.00000
    231      -3.4074      1.00000
    232      -3.4065      1.00000
    233      -2.6508      1.00000
    234      -2.6445      1.00000
    235      -2.0153      0.00000
    236      -1.7607      0.00000
    237      -1.6729      0.00000
    238      -1.6410      0.00000
    239      -1.5963      0.00000
    240      -1.5884      0.00000
    241      -1.5185      0.00000
    242      -0.4148      0.00000
    243      -0.3753      0.00000
    244      -0.3491      0.00000
    245      -0.2559      0.00000
    246      -0.1368      0.00000
    247      -0.1318      0.00000
    248      -0.1274      0.00000
    249      -0.1205      0.00000
    250      -0.0966      0.00000
    251      -0.0861      0.00000
    252      -0.0831      0.00000
    253      -0.0678      0.00000
    254       0.0021      0.00000
    255       0.1260      0.00000
    256       0.1884      0.00000
    257       0.2158      0.00000
    258       0.3076      0.00000
    259       0.6922      0.00000
    260       0.7219      0.00000
    261       0.7619      0.00000
    262       0.7931      0.00000
    263       0.8562      0.00000
    264       0.9481      0.00000
    265       1.0555      0.00000
    266       1.1490      0.00000
    267       1.2710      0.00000
    268       1.3060      0.00000
    269       1.3632      0.00000
    270       1.5140      0.00000
    271       1.5353      0.00000
    272       1.5915      0.00000
    273       1.6013      0.00000
    274       1.7200      0.00000
    275       1.7448      0.00000
    276       1.7630      0.00000
    277       1.8280      0.00000
    278       1.8584      0.00000
    279       1.8821      0.00000
    280       1.9070      0.00000
    281       1.9525      0.00000
    282       1.9705      0.00000
    283       1.9877      0.00000
    284       2.0252      0.00000
    285       2.0603      0.00000
    286       2.1037      0.00000
    287       2.1570      0.00000
    288       2.1940      0.00000
    289       2.2525      0.00000
    290       2.3080      0.00000

 spin component 2

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -47.1914      1.00000
      2     -46.8938      1.00000
      3     -46.7905      1.00000
      4     -44.1025      1.00000
      5     -43.3131      1.00000
      6     -43.2917      1.00000
      7     -25.9272      1.00000
      8     -25.9194      1.00000
      9     -25.8923      1.00000
     10     -25.8917      1.00000
     11     -25.8877      1.00000
     12     -25.8865      1.00000
     13     -25.8828      1.00000
     14     -25.8684      1.00000
     15     -25.8407      1.00000
     16     -25.8323      1.00000
     17     -25.8192      1.00000
     18     -25.8132      1.00000
     19     -23.7048      1.00000
     20     -23.7013      1.00000
     21     -23.7006      1.00000
     22     -23.6987      1.00000
     23     -23.6569      1.00000
     24     -23.6544      1.00000
     25     -23.6117      1.00000
     26     -23.5798      1.00000
     27     -23.5786      1.00000
     28     -23.5447      1.00000
     29     -23.5437      1.00000
     30     -23.5379      1.00000
     31     -22.1549      1.00000
     32     -22.1180      1.00000
     33     -20.3313      1.00000
     34     -20.3300      1.00000
     35     -20.3286      1.00000
     36     -20.2864      1.00000
     37     -20.2837      1.00000
     38     -20.2831      1.00000
     39     -18.0188      1.00000
     40     -18.0082      1.00000
     41     -18.0042      1.00000
     42     -18.0007      1.00000
     43     -17.9972      1.00000
     44     -17.9924      1.00000
     45     -17.4134      1.00000
     46     -17.4131      1.00000
     47     -17.4118      1.00000
     48     -17.3854      1.00000
     49     -17.3851      1.00000
     50     -17.3840      1.00000
     51     -15.3935      1.00000
     52     -15.3516      1.00000
     53     -15.3303      1.00000
     54     -15.3152      1.00000
     55     -15.2914      1.00000
     56     -15.2861      1.00000
     57     -13.9111      1.00000
     58     -13.9095      1.00000
     59     -13.8983      1.00000
     60     -13.8675      1.00000
     61     -13.8597      1.00000
     62     -13.8580      1.00000
     63     -13.5173      1.00000
     64     -13.3896      1.00000
     65     -13.3492      1.00000
     66     -13.2987      1.00000
     67     -13.2445      1.00000
     68     -13.2285      1.00000
     69     -12.6591      1.00000
     70     -12.6052      1.00000
     71     -12.5910      1.00000
     72     -12.5538      1.00000
     73     -12.5318      1.00000
     74     -12.5247      1.00000
     75     -11.8256      1.00000
     76     -11.8024      1.00000
     77     -11.7545      1.00000
     78     -11.7202      1.00000
     79     -11.7151      1.00000
     80     -11.7061      1.00000
     81     -11.6582      1.00000
     82     -11.6353      1.00000
     83     -11.6133      1.00000
     84     -11.5858      1.00000
     85     -11.5271      1.00000
     86     -11.4816      1.00000
     87     -11.4663      1.00000
     88     -11.4307      1.00000
     89     -11.3522      1.00000
     90     -11.2588      1.00000
     91     -11.1334      1.00000
     92     -11.1082      1.00000
     93     -10.7857      1.00000
     94     -10.7801      1.00000
     95     -10.7768      1.00000
     96     -10.7722      1.00000
     97     -10.7485      1.00000
     98     -10.7289      1.00000
     99     -10.1573      1.00000
    100     -10.1221      1.00000
    101     -10.1024      1.00000
    102     -10.0980      1.00000
    103     -10.0751      1.00000
    104     -10.0716      1.00000
    105     -10.0504      1.00000
    106     -10.0442      1.00000
    107      -9.9978      1.00000
    108      -9.9932      1.00000
    109      -9.9089      1.00000
    110      -9.8768      1.00000
    111      -9.8647      1.00000
    112      -9.8287      1.00000
    113      -9.8127      1.00000
    114      -9.8014      1.00000
    115      -9.7959      1.00000
    116      -9.7910      1.00000
    117      -9.7779      1.00000
    118      -9.7749      1.00000
    119      -9.7435      1.00000
    120      -9.7346      1.00000
    121      -9.7332      1.00000
    122      -9.7168      1.00000
    123      -9.7095      1.00000
    124      -9.6709      1.00000
    125      -9.6512      1.00000
    126      -9.6234      1.00000
    127      -9.5677      1.00000
    128      -9.4496      1.00000
    129      -9.3825      1.00000
    130      -9.3749      1.00000
    131      -9.3125      1.00000
    132      -9.2988      1.00000
    133      -9.2312      1.00000
    134      -9.1928      1.00000
    135      -9.1746      1.00000
    136      -9.1661      1.00000
    137      -9.1416      1.00000
    138      -9.1260      1.00000
    139      -9.1255      1.00000
    140      -9.1198      1.00000
    141      -9.1110      1.00000
    142      -9.0994      1.00000
    143      -9.0803      1.00000
    144      -9.0760      1.00000
    145      -9.0740      1.00000
    146      -9.0415      1.00000
    147      -8.8778      1.00000
    148      -8.8244      1.00000
    149      -8.7983      1.00000
    150      -8.7743      1.00000
    151      -8.7466      1.00000
    152      -8.7430      1.00000
    153      -8.4640      1.00000
    154      -8.4573      1.00000
    155      -8.4028      1.00000
    156      -8.3970      1.00000
    157      -8.3844      1.00000
    158      -8.3793      1.00000
    159      -8.3047      1.00000
    160      -8.2680      1.00000
    161      -8.2341      1.00000
    162      -8.2284      1.00000
    163      -8.2133      1.00000
    164      -8.2108      1.00000
    165      -7.9058      1.00000
    166      -7.8908      1.00000
    167      -7.8887      1.00000
    168      -7.8246      1.00000
    169      -7.8136      1.00000
    170      -7.7738      1.00000
    171      -7.7664      1.00000
    172      -7.7453      1.00000
    173      -7.7303      1.00000
    174      -7.6438      1.00000
    175      -7.6179      1.00000
    176      -7.6071      1.00000
    177      -7.0552      1.00000
    178      -7.0529      1.00000
    179      -7.0413      1.00000
    180      -7.0322      1.00000
    181      -7.0250      1.00000
    182      -7.0225      1.00000
    183      -6.8936      1.00000
    184      -6.7976      1.00000
    185      -6.6417      1.00000
    186      -6.6232      1.00000
    187      -6.5808      1.00000
    188      -6.5784      1.00000
    189      -6.5655      1.00000
    190      -6.5610      1.00000
    191      -6.4274      1.00000
    192      -6.4250      1.00000
    193      -6.3017      1.00000
    194      -6.2884      1.00000
    195      -6.2288      1.00000
    196      -6.1410      1.00000
    197      -6.1229      1.00000
    198      -6.1176      1.00000
    199      -6.1075      1.00000
    200      -6.0692      1.00000
    201      -6.0534      1.00000
    202      -6.0522      1.00000
    203      -5.8304      1.00000
    204      -5.8258      1.00000
    205      -5.7816      1.00000
    206      -5.7605      1.00000
    207      -5.7530      1.00000
    208      -5.7217      1.00000
    209      -5.7063      1.00000
    210      -5.6792      1.00000
    211      -5.6309      1.00000
    212      -5.6190      1.00000
    213      -5.6124      1.00000
    214      -5.5846      1.00000
    215      -5.5840      1.00000
    216      -5.5314      1.00000
    217      -5.5281      1.00000
    218      -5.5187      1.00000
    219      -5.3813      1.00000
    220      -5.3790      1.00000
    221      -5.3783      1.00000
    222      -5.3746      1.00000
    223      -5.3691      1.00000
    224      -5.3531      1.00000
    225      -5.2986      1.00000
    226      -5.2981      1.00000
    227      -5.2972      1.00000
    228      -5.2730      1.00000
    229      -5.2727      1.00000
    230      -5.2716      1.00000
    231      -3.4123      1.00000
    232      -3.3826      1.00000
    233      -2.7018      1.00000
    234      -2.5897      1.00000
    235      -2.0027      0.00000
    236      -1.7255      0.00000
    237      -1.6708      0.00000
    238      -1.6593      0.00000
    239      -1.6010      0.00000
    240      -1.5706      0.00000
    241      -1.5432      0.00000
    242      -0.4184      0.00000
    243      -0.3747      0.00000
    244      -0.3609      0.00000
    245      -0.2567      0.00000
    246      -0.1363      0.00000
    247      -0.1353      0.00000
    248      -0.1248      0.00000
    249      -0.1042      0.00000
    250      -0.0980      0.00000
    251      -0.0935      0.00000
    252      -0.0753      0.00000
    253      -0.0511      0.00000
    254      -0.0417      0.00000
    255       0.0851      0.00000
    256       0.2227      0.00000
    257       0.2328      0.00000
    258       0.2947      0.00000
    259       0.6941      0.00000
    260       0.7396      0.00000
    261       0.7511      0.00000
    262       0.8597      0.00000
    263       0.9280      0.00000
    264       0.9490      0.00000
    265       1.0060      0.00000
    266       1.0750      0.00000
    267       1.1899      0.00000
    268       1.3764      0.00000
    269       1.3844      0.00000
    270       1.3965      0.00000
    271       1.5076      0.00000
    272       1.5813      0.00000
    273       1.5925      0.00000
    274       1.6137      0.00000
    275       1.7200      0.00000
    276       1.7403      0.00000
    277       1.7541      0.00000
    278       1.8729      0.00000
    279       1.9216      0.00000
    280       1.9500      0.00000
    281       1.9672      0.00000
    282       2.0225      0.00000
    283       2.0428      0.00000
    284       2.0652      0.00000
    285       2.1069      0.00000
    286       2.1649      0.00000
    287       2.1791      0.00000
    288       2.2145      0.00000
    289       2.2871      0.00000
    290       2.3555      0.00000

 k-point     2 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -47.1914      1.00000
      2     -46.8938      1.00000
      3     -46.7905      1.00000
      4     -44.1025      1.00000
      5     -43.3131      1.00000
      6     -43.2917      1.00000
      7     -25.9272      1.00000
      8     -25.9194      1.00000
      9     -25.8923      1.00000
     10     -25.8917      1.00000
     11     -25.8877      1.00000
     12     -25.8866      1.00000
     13     -25.8828      1.00000
     14     -25.8684      1.00000
     15     -25.8407      1.00000
     16     -25.8323      1.00000
     17     -25.8192      1.00000
     18     -25.8132      1.00000
     19     -23.7048      1.00000
     20     -23.7013      1.00000
     21     -23.7006      1.00000
     22     -23.6987      1.00000
     23     -23.6569      1.00000
     24     -23.6544      1.00000
     25     -23.6117      1.00000
     26     -23.5798      1.00000
     27     -23.5786      1.00000
     28     -23.5446      1.00000
     29     -23.5437      1.00000
     30     -23.5379      1.00000
     31     -22.1549      1.00000
     32     -22.1180      1.00000
     33     -20.3313      1.00000
     34     -20.3300      1.00000
     35     -20.3286      1.00000
     36     -20.2864      1.00000
     37     -20.2837      1.00000
     38     -20.2831      1.00000
     39     -18.0188      1.00000
     40     -18.0082      1.00000
     41     -18.0043      1.00000
     42     -18.0006      1.00000
     43     -17.9972      1.00000
     44     -17.9924      1.00000
     45     -17.4134      1.00000
     46     -17.4131      1.00000
     47     -17.4118      1.00000
     48     -17.3854      1.00000
     49     -17.3851      1.00000
     50     -17.3840      1.00000
     51     -15.3935      1.00000
     52     -15.3516      1.00000
     53     -15.3304      1.00000
     54     -15.3151      1.00000
     55     -15.2914      1.00000
     56     -15.2861      1.00000
     57     -13.9112      1.00000
     58     -13.9094      1.00000
     59     -13.8983      1.00000
     60     -13.8675      1.00000
     61     -13.8597      1.00000
     62     -13.8580      1.00000
     63     -13.5173      1.00000
     64     -13.3895      1.00000
     65     -13.3494      1.00000
     66     -13.2986      1.00000
     67     -13.2445      1.00000
     68     -13.2285      1.00000
     69     -12.6591      1.00000
     70     -12.6051      1.00000
     71     -12.5911      1.00000
     72     -12.5538      1.00000
     73     -12.5318      1.00000
     74     -12.5247      1.00000
     75     -11.8256      1.00000
     76     -11.8025      1.00000
     77     -11.7545      1.00000
     78     -11.7204      1.00000
     79     -11.7150      1.00000
     80     -11.7059      1.00000
     81     -11.6581      1.00000
     82     -11.6352      1.00000
     83     -11.6136      1.00000
     84     -11.5856      1.00000
     85     -11.5271      1.00000
     86     -11.4817      1.00000
     87     -11.4662      1.00000
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    289       2.2795      0.00000
    290       2.3960      0.00000

 k-point     3 :      -0.2500    0.2500    0.2500
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      2     -46.8938      1.00000
      3     -46.7905      1.00000
      4     -44.1025      1.00000
      5     -43.3131      1.00000
      6     -43.2917      1.00000
      7     -25.9272      1.00000
      8     -25.9195      1.00000
      9     -25.8923      1.00000
     10     -25.8917      1.00000
     11     -25.8877      1.00000
     12     -25.8866      1.00000
     13     -25.8827      1.00000
     14     -25.8684      1.00000
     15     -25.8407      1.00000
     16     -25.8323      1.00000
     17     -25.8192      1.00000
     18     -25.8132      1.00000
     19     -23.7048      1.00000
     20     -23.7013      1.00000
     21     -23.7006      1.00000
     22     -23.6987      1.00000
     23     -23.6569      1.00000
     24     -23.6544      1.00000
     25     -23.6117      1.00000
     26     -23.5798      1.00000
     27     -23.5786      1.00000
     28     -23.5446      1.00000
     29     -23.5437      1.00000
     30     -23.5380      1.00000
     31     -22.1549      1.00000
     32     -22.1180      1.00000
     33     -20.3313      1.00000
     34     -20.3300      1.00000
     35     -20.3286      1.00000
     36     -20.2864      1.00000
     37     -20.2837      1.00000
     38     -20.2831      1.00000
     39     -18.0146      1.00000
     40     -18.0065      1.00000
     41     -18.0047      1.00000
     42     -18.0034      1.00000
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     48     -17.3854      1.00000
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     51     -15.3692      1.00000
     52     -15.3505      1.00000
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     55     -15.3026      1.00000
     56     -15.2875      1.00000
     57     -13.9111      1.00000
     58     -13.9095      1.00000
     59     -13.8983      1.00000
     60     -13.8686      1.00000
     61     -13.8610      1.00000
     62     -13.8589      1.00000
     63     -13.4751      1.00000
     64     -13.3661      1.00000
     65     -13.3480      1.00000
     66     -13.3359      1.00000
     67     -13.2765      1.00000
     68     -13.2325      1.00000
     69     -12.6398      1.00000
     70     -12.5927      1.00000
     71     -12.5915      1.00000
     72     -12.5645      1.00000
     73     -12.5397      1.00000
     74     -12.5263      1.00000
     75     -11.8244      1.00000
     76     -11.8036      1.00000
     77     -11.7570      1.00000
     78     -11.7283      1.00000
     79     -11.7091      1.00000
     80     -11.6949      1.00000
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     84     -11.5794      1.00000
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     87     -11.4418      1.00000
     88     -11.3922      1.00000
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     91     -11.1408      1.00000
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     93     -10.7838      1.00000
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     95     -10.7736      1.00000
     96     -10.7696      1.00000
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     98     -10.7293      1.00000
     99     -10.1607      1.00000
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    231      -3.4123      1.00000
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    287       2.1181      0.00000
    288       2.1661      0.00000
    289       2.2150      0.00000
    290       2.2841      0.00000

 k-point     4 :       0.5000    0.0000    0.2500
  band No.  band energies     occupation 
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      2     -46.8938      1.00000
      3     -46.7905      1.00000
      4     -44.1025      1.00000
      5     -43.3131      1.00000
      6     -43.2917      1.00000
      7     -25.9272      1.00000
      8     -25.9195      1.00000
      9     -25.8923      1.00000
     10     -25.8917      1.00000
     11     -25.8877      1.00000
     12     -25.8866      1.00000
     13     -25.8827      1.00000
     14     -25.8684      1.00000
     15     -25.8407      1.00000
     16     -25.8323      1.00000
     17     -25.8192      1.00000
     18     -25.8132      1.00000
     19     -23.7048      1.00000
     20     -23.7013      1.00000
     21     -23.7006      1.00000
     22     -23.6987      1.00000
     23     -23.6569      1.00000
     24     -23.6544      1.00000
     25     -23.6117      1.00000
     26     -23.5798      1.00000
     27     -23.5786      1.00000
     28     -23.5446      1.00000
     29     -23.5437      1.00000
     30     -23.5380      1.00000
     31     -22.1549      1.00000
     32     -22.1180      1.00000
     33     -20.3313      1.00000
     34     -20.3300      1.00000
     35     -20.3286      1.00000
     36     -20.2864      1.00000
     37     -20.2837      1.00000
     38     -20.2831      1.00000
     39     -18.0146      1.00000
     40     -18.0065      1.00000
     41     -18.0046      1.00000
     42     -18.0033      1.00000
     43     -17.9995      1.00000
     44     -17.9930      1.00000
     45     -17.4134      1.00000
     46     -17.4131      1.00000
     47     -17.4118      1.00000
     48     -17.3854      1.00000
     49     -17.3851      1.00000
     50     -17.3840      1.00000
     51     -15.3694      1.00000
     52     -15.3502      1.00000
     53     -15.3392      1.00000
     54     -15.3212      1.00000
     55     -15.3025      1.00000
     56     -15.2876      1.00000
     57     -13.9112      1.00000
     58     -13.9094      1.00000
     59     -13.8984      1.00000
     60     -13.8686      1.00000
     61     -13.8609      1.00000
     62     -13.8590      1.00000
     63     -13.4752      1.00000
     64     -13.3660      1.00000
     65     -13.3482      1.00000
     66     -13.3357      1.00000
     67     -13.2763      1.00000
     68     -13.2327      1.00000
     69     -12.6398      1.00000
     70     -12.5927      1.00000
     71     -12.5915      1.00000
     72     -12.5645      1.00000
     73     -12.5397      1.00000
     74     -12.5263      1.00000
     75     -11.8245      1.00000
     76     -11.8036      1.00000
     77     -11.7569      1.00000
     78     -11.7286      1.00000
     79     -11.7092      1.00000
     80     -11.6947      1.00000
     81     -11.6576      1.00000
     82     -11.6356      1.00000
     83     -11.6151      1.00000
     84     -11.5793      1.00000
     85     -11.5529      1.00000
     86     -11.5135      1.00000
     87     -11.4416      1.00000
     88     -11.3923      1.00000
     89     -11.3569      1.00000
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     91     -11.1407      1.00000
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    288       2.1728      0.00000
    289       2.2053      0.00000
    290       2.3586      0.00000

 k-point     5 :       0.2500   -0.2500    0.2500
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      2     -46.8938      1.00000
      3     -46.7905      1.00000
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      5     -43.3131      1.00000
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      9     -25.8923      1.00000
     10     -25.8915      1.00000
     11     -25.8877      1.00000
     12     -25.8867      1.00000
     13     -25.8827      1.00000
     14     -25.8684      1.00000
     15     -25.8407      1.00000
     16     -25.8323      1.00000
     17     -25.8193      1.00000
     18     -25.8132      1.00000
     19     -23.7048      1.00000
     20     -23.7013      1.00000
     21     -23.7006      1.00000
     22     -23.6987      1.00000
     23     -23.6569      1.00000
     24     -23.6544      1.00000
     25     -23.6117      1.00000
     26     -23.5798      1.00000
     27     -23.5786      1.00000
     28     -23.5446      1.00000
     29     -23.5438      1.00000
     30     -23.5380      1.00000
     31     -22.1549      1.00000
     32     -22.1180      1.00000
     33     -20.3311      1.00000
     34     -20.3301      1.00000
     35     -20.3287      1.00000
     36     -20.2863      1.00000
     37     -20.2838      1.00000
     38     -20.2831      1.00000
     39     -18.0138      1.00000
     40     -18.0100      1.00000
     41     -18.0046      1.00000
     42     -18.0009      1.00000
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     45     -17.4134      1.00000
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     48     -17.3854      1.00000
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     50     -17.3840      1.00000
     51     -15.3737      1.00000
     52     -15.3517      1.00000
     53     -15.3398      1.00000
     54     -15.3140      1.00000
     55     -15.3038      1.00000
     56     -15.2867      1.00000
     57     -13.9122      1.00000
     58     -13.9063      1.00000
     59     -13.9016      1.00000
     60     -13.8658      1.00000
     61     -13.8629      1.00000
     62     -13.8582      1.00000
     63     -13.4645      1.00000
     64     -13.4165      1.00000
     65     -13.3433      1.00000
     66     -13.2942      1.00000
     67     -13.2858      1.00000
     68     -13.2284      1.00000
     69     -12.6330      1.00000
     70     -12.6131      1.00000
     71     -12.5923      1.00000
     72     -12.5506      1.00000
     73     -12.5424      1.00000
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     75     -11.8345      1.00000
     76     -11.7909      1.00000
     77     -11.7592      1.00000
     78     -11.7260      1.00000
     79     -11.7030      1.00000
     80     -11.6923      1.00000
     81     -11.6694      1.00000
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     84     -11.5639      1.00000
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     86     -11.4843      1.00000
     87     -11.4721      1.00000
     88     -11.4110      1.00000
     89     -11.3707      1.00000
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     93     -10.7829      1.00000
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     95     -10.7756      1.00000
     96     -10.7652      1.00000
     97     -10.7545      1.00000
     98     -10.7328      1.00000
     99     -10.1510      1.00000
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    231      -3.4122      1.00000
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    265       1.0539      0.00000
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    287       2.1487      0.00000
    288       2.1868      0.00000
    289       2.2370      0.00000
    290       2.3335      0.00000

 k-point     6 :       0.0000    0.5000    0.2500
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      2     -46.8938      1.00000
      3     -46.7905      1.00000
      4     -44.1025      1.00000
      5     -43.3131      1.00000
      6     -43.2917      1.00000
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      9     -25.8923      1.00000
     10     -25.8916      1.00000
     11     -25.8877      1.00000
     12     -25.8866      1.00000
     13     -25.8828      1.00000
     14     -25.8684      1.00000
     15     -25.8407      1.00000
     16     -25.8323      1.00000
     17     -25.8193      1.00000
     18     -25.8132      1.00000
     19     -23.7048      1.00000
     20     -23.7013      1.00000
     21     -23.7006      1.00000
     22     -23.6987      1.00000
     23     -23.6569      1.00000
     24     -23.6544      1.00000
     25     -23.6117      1.00000
     26     -23.5798      1.00000
     27     -23.5786      1.00000
     28     -23.5446      1.00000
     29     -23.5438      1.00000
     30     -23.5380      1.00000
     31     -22.1549      1.00000
     32     -22.1180      1.00000
     33     -20.3311      1.00000
     34     -20.3301      1.00000
     35     -20.3287      1.00000
     36     -20.2863      1.00000
     37     -20.2838      1.00000
     38     -20.2831      1.00000
     39     -18.0138      1.00000
     40     -18.0101      1.00000
     41     -18.0046      1.00000
     42     -18.0010      1.00000
     43     -17.9996      1.00000
     44     -17.9925      1.00000
     45     -17.4134      1.00000
     46     -17.4130      1.00000
     47     -17.4119      1.00000
     48     -17.3854      1.00000
     49     -17.3851      1.00000
     50     -17.3840      1.00000
     51     -15.3736      1.00000
     52     -15.3518      1.00000
     53     -15.3399      1.00000
     54     -15.3140      1.00000
     55     -15.3039      1.00000
     56     -15.2866      1.00000
     57     -13.9122      1.00000
     58     -13.9064      1.00000
     59     -13.9016      1.00000
     60     -13.8658      1.00000
     61     -13.8629      1.00000
     62     -13.8581      1.00000
     63     -13.4644      1.00000
     64     -13.4166      1.00000
     65     -13.3433      1.00000
     66     -13.2942      1.00000
     67     -13.2860      1.00000
     68     -13.2282      1.00000
     69     -12.6330      1.00000
     70     -12.6132      1.00000
     71     -12.5923      1.00000
     72     -12.5506      1.00000
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     75     -11.8345      1.00000
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     77     -11.7593      1.00000
     78     -11.7258      1.00000
     79     -11.7030      1.00000
     80     -11.6924      1.00000
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     83     -11.6248      1.00000
     84     -11.5639      1.00000
     85     -11.5317      1.00000
     86     -11.4846      1.00000
     87     -11.4720      1.00000
     88     -11.4110      1.00000
     89     -11.3707      1.00000
     90     -11.2230      1.00000
     91     -11.1532      1.00000
     92     -11.1158      1.00000
     93     -10.7830      1.00000
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     95     -10.7756      1.00000
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    289       2.2364      0.00000
    290       2.3465      0.00000

 k-point     7 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
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      2     -46.8938      1.00000
      3     -46.7905      1.00000
      4     -44.1025      1.00000
      5     -43.3131      1.00000
      6     -43.2917      1.00000
      7     -25.9271      1.00000
      8     -25.9195      1.00000
      9     -25.8923      1.00000
     10     -25.8915      1.00000
     11     -25.8877      1.00000
     12     -25.8867      1.00000
     13     -25.8827      1.00000
     14     -25.8684      1.00000
     15     -25.8407      1.00000
     16     -25.8323      1.00000
     17     -25.8193      1.00000
     18     -25.8132      1.00000
     19     -23.7048      1.00000
     20     -23.7013      1.00000
     21     -23.7006      1.00000
     22     -23.6987      1.00000
     23     -23.6569      1.00000
     24     -23.6544      1.00000
     25     -23.6117      1.00000
     26     -23.5798      1.00000
     27     -23.5786      1.00000
     28     -23.5446      1.00000
     29     -23.5438      1.00000
     30     -23.5379      1.00000
     31     -22.1549      1.00000
     32     -22.1180      1.00000
     33     -20.3311      1.00000
     34     -20.3301      1.00000
     35     -20.3287      1.00000
     36     -20.2863      1.00000
     37     -20.2838      1.00000
     38     -20.2831      1.00000
     39     -18.0145      1.00000
     40     -18.0099      1.00000
     41     -18.0038      1.00000
     42     -18.0020      1.00000
     43     -17.9972      1.00000
     44     -17.9942      1.00000
     45     -17.4134      1.00000
     46     -17.4130      1.00000
     47     -17.4119      1.00000
     48     -17.3854      1.00000
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     50     -17.3840      1.00000
     51     -15.3755      1.00000
     52     -15.3573      1.00000
     53     -15.3261      1.00000
     54     -15.3139      1.00000
     55     -15.3083      1.00000
     56     -15.2887      1.00000
     57     -13.9122      1.00000
     58     -13.9063      1.00000
     59     -13.9016      1.00000
     60     -13.8663      1.00000
     61     -13.8626      1.00000
     62     -13.8580      1.00000
     63     -13.4668      1.00000
     64     -13.4149      1.00000
     65     -13.3419      1.00000
     66     -13.3054      1.00000
     67     -13.2604      1.00000
     68     -13.2437      1.00000
     69     -12.6331      1.00000
     70     -12.6136      1.00000
     71     -12.5912      1.00000
     72     -12.5538      1.00000
     73     -12.5349      1.00000
     74     -12.5300      1.00000
     75     -11.8371      1.00000
     76     -11.7906      1.00000
     77     -11.7574      1.00000
     78     -11.7252      1.00000
     79     -11.7059      1.00000
     80     -11.6910      1.00000
     81     -11.6628      1.00000
     82     -11.6484      1.00000
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     86     -11.4853      1.00000
     87     -11.4675      1.00000
     88     -11.4103      1.00000
     89     -11.3712      1.00000
     90     -11.2209      1.00000
     91     -11.1539      1.00000
     92     -11.1162      1.00000
     93     -10.7815      1.00000
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     95     -10.7767      1.00000
     96     -10.7681      1.00000
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     98     -10.7344      1.00000
     99     -10.1512      1.00000
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    231      -3.4122      1.00000
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    262       0.7918      0.00000
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    265       1.0539      0.00000
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    268       1.3034      0.00000
    269       1.3640      0.00000
    270       1.5134      0.00000
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    280       1.9074      0.00000
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    284       2.0228      0.00000
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    287       2.1295      0.00000
    288       2.1863      0.00000
    289       2.2172      0.00000
    290       2.3196      0.00000

 k-point     8 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -47.1914      1.00000
      2     -46.8938      1.00000
      3     -46.7905      1.00000
      4     -44.1025      1.00000
      5     -43.3131      1.00000
      6     -43.2917      1.00000
      7     -25.9271      1.00000
      8     -25.9195      1.00000
      9     -25.8923      1.00000
     10     -25.8916      1.00000
     11     -25.8877      1.00000
     12     -25.8867      1.00000
     13     -25.8827      1.00000
     14     -25.8684      1.00000
     15     -25.8407      1.00000
     16     -25.8323      1.00000
     17     -25.8193      1.00000
     18     -25.8132      1.00000
     19     -23.7048      1.00000
     20     -23.7013      1.00000
     21     -23.7006      1.00000
     22     -23.6987      1.00000
     23     -23.6569      1.00000
     24     -23.6544      1.00000
     25     -23.6117      1.00000
     26     -23.5798      1.00000
     27     -23.5786      1.00000
     28     -23.5446      1.00000
     29     -23.5438      1.00000
     30     -23.5380      1.00000
     31     -22.1549      1.00000
     32     -22.1180      1.00000
     33     -20.3311      1.00000
     34     -20.3301      1.00000
     35     -20.3287      1.00000
     36     -20.2863      1.00000
     37     -20.2838      1.00000
     38     -20.2831      1.00000
     39     -18.0145      1.00000
     40     -18.0100      1.00000
     41     -18.0036      1.00000
     42     -18.0021      1.00000
     43     -17.9972      1.00000
     44     -17.9942      1.00000
     45     -17.4134      1.00000
     46     -17.4130      1.00000
     47     -17.4119      1.00000
     48     -17.3854      1.00000
     49     -17.3851      1.00000
     50     -17.3840      1.00000
     51     -15.3755      1.00000
     52     -15.3573      1.00000
     53     -15.3260      1.00000
     54     -15.3140      1.00000
     55     -15.3083      1.00000
     56     -15.2887      1.00000
     57     -13.9121      1.00000
     58     -13.9064      1.00000
     59     -13.9016      1.00000
     60     -13.8662      1.00000
     61     -13.8627      1.00000
     62     -13.8580      1.00000
     63     -13.4668      1.00000
     64     -13.4150      1.00000
     65     -13.3417      1.00000
     66     -13.3054      1.00000
     67     -13.2604      1.00000
     68     -13.2437      1.00000
     69     -12.6330      1.00000
     70     -12.6137      1.00000
     71     -12.5910      1.00000
     72     -12.5538      1.00000
     73     -12.5350      1.00000
     74     -12.5300      1.00000
     75     -11.8372      1.00000
     76     -11.7905      1.00000
     77     -11.7574      1.00000
     78     -11.7252      1.00000
     79     -11.7058      1.00000
     80     -11.6910      1.00000
     81     -11.6629      1.00000
     82     -11.6485      1.00000
     83     -11.6216      1.00000
     84     -11.5714      1.00000
     85     -11.5381      1.00000
     86     -11.4853      1.00000
     87     -11.4674      1.00000
     88     -11.4103      1.00000
     89     -11.3711      1.00000
     90     -11.2209      1.00000
     91     -11.1540      1.00000
     92     -11.1161      1.00000
     93     -10.7815      1.00000
     94     -10.7797      1.00000
     95     -10.7767      1.00000
     96     -10.7682      1.00000
     97     -10.7503      1.00000
     98     -10.7343      1.00000
     99     -10.1512      1.00000
    100     -10.1345      1.00000
    101     -10.1058      1.00000
    102     -10.0957      1.00000
    103     -10.0728      1.00000
    104     -10.0650      1.00000
    105     -10.0513      1.00000
    106     -10.0407      1.00000
    107     -10.0083      1.00000
    108     -10.0010      1.00000
    109      -9.9083      1.00000
    110      -9.8629      1.00000
    111      -9.8511      1.00000
    112      -9.8192      1.00000
    113      -9.8075      1.00000
    114      -9.8032      1.00000
    115      -9.8003      1.00000
    116      -9.7925      1.00000
    117      -9.7874      1.00000
    118      -9.7783      1.00000
    119      -9.7638      1.00000
    120      -9.7354      1.00000
    121      -9.7307      1.00000
    122      -9.7145      1.00000
    123      -9.7032      1.00000
    124      -9.6690      1.00000
    125      -9.6578      1.00000
    126      -9.6234      1.00000
    127      -9.5331      1.00000
    128      -9.4797      1.00000
    129      -9.3919      1.00000
    130      -9.3772      1.00000
    131      -9.3351      1.00000
    132      -9.2880      1.00000
    133      -9.2326      1.00000
    134      -9.1937      1.00000
    135      -9.1630      1.00000
    136      -9.1567      1.00000
    137      -9.1432      1.00000
    138      -9.1320      1.00000
    139      -9.1224      1.00000
    140      -9.1062      1.00000
    141      -9.1049      1.00000
    142      -9.0967      1.00000
    143      -9.0912      1.00000
    144      -9.0811      1.00000
    145      -9.0642      1.00000
    146      -9.0396      1.00000
    147      -8.8653      1.00000
    148      -8.8314      1.00000
    149      -8.7884      1.00000
    150      -8.7769      1.00000
    151      -8.7601      1.00000
    152      -8.7450      1.00000
    153      -8.4563      1.00000
    154      -8.4436      1.00000
    155      -8.4088      1.00000
    156      -8.3970      1.00000
    157      -8.3942      1.00000
    158      -8.3615      1.00000
    159      -8.3193      1.00000
    160      -8.2799      1.00000
    161      -8.2517      1.00000
    162      -8.2409      1.00000
    163      -8.2226      1.00000
    164      -8.2082      1.00000
    165      -7.8953      1.00000
    166      -7.8591      1.00000
    167      -7.8340      1.00000
    168      -7.8288      1.00000
    169      -7.8052      1.00000
    170      -7.8030      1.00000
    171      -7.7829      1.00000
    172      -7.7530      1.00000
    173      -7.7173      1.00000
    174      -7.6687      1.00000
    175      -7.6329      1.00000
    176      -7.5940      1.00000
    177      -7.0551      1.00000
    178      -7.0462      1.00000
    179      -7.0378      1.00000
    180      -7.0368      1.00000
    181      -7.0302      1.00000
    182      -7.0226      1.00000
    183      -6.8918      1.00000
    184      -6.7987      1.00000
    185      -6.6407      1.00000
    186      -6.6230      1.00000
    187      -6.5829      1.00000
    188      -6.5743      1.00000
    189      -6.5668      1.00000
    190      -6.5617      1.00000
    191      -6.4288      1.00000
    192      -6.4252      1.00000
    193      -6.2991      1.00000
    194      -6.2913      1.00000
    195      -6.2287      1.00000
    196      -6.1367      1.00000
    197      -6.1255      1.00000
    198      -6.1176      1.00000
    199      -6.1065      1.00000
    200      -6.0691      1.00000
    201      -6.0560      1.00000
    202      -6.0538      1.00000
    203      -5.8197      1.00000
    204      -5.8160      1.00000
    205      -5.7706      1.00000
    206      -5.7679      1.00000
    207      -5.7539      1.00000
    208      -5.7352      1.00000
    209      -5.7181      1.00000
    210      -5.6782      1.00000
    211      -5.6251      1.00000
    212      -5.6142      1.00000
    213      -5.6012      1.00000
    214      -5.5910      1.00000
    215      -5.5895      1.00000
    216      -5.5418      1.00000
    217      -5.5350      1.00000
    218      -5.5231      1.00000
    219      -5.3788      1.00000
    220      -5.3771      1.00000
    221      -5.3726      1.00000
    222      -5.3704      1.00000
    223      -5.3667      1.00000
    224      -5.3565      1.00000
    225      -5.2983      1.00000
    226      -5.2977      1.00000
    227      -5.2966      1.00000
    228      -5.2729      1.00000
    229      -5.2724      1.00000
    230      -5.2714      1.00000
    231      -3.4122      1.00000
    232      -3.3826      1.00000
    233      -2.6989      1.00000
    234      -2.5896      1.00000
    235      -2.0027      0.00000
    236      -1.7540      0.00000
    237      -1.6763      0.00000
    238      -1.6417      0.00000
    239      -1.5992      0.00000
    240      -1.5890      0.00000
    241      -1.5121      0.00000
    242      -0.4155      0.00000
    243      -0.3738      0.00000
    244      -0.3667      0.00000
    245      -0.2490      0.00000
    246      -0.1368      0.00000
    247      -0.1315      0.00000
    248      -0.1271      0.00000
    249      -0.1039      0.00000
    250      -0.0994      0.00000
    251      -0.0932      0.00000
    252      -0.0798      0.00000
    253      -0.0495      0.00000
    254      -0.0410      0.00000
    255       0.1249      0.00000
    256       0.1872      0.00000
    257       0.2084      0.00000
    258       0.3123      0.00000
    259       0.6951      0.00000
    260       0.7370      0.00000
    261       0.7479      0.00000
    262       0.7919      0.00000
    263       0.8602      0.00000
    264       0.9476      0.00000
    265       1.0539      0.00000
    266       1.1446      0.00000
    267       1.2734      0.00000
    268       1.3033      0.00000
    269       1.3640      0.00000
    270       1.5181      0.00000
    271       1.5374      0.00000
    272       1.5932      0.00000
    273       1.6024      0.00000
    274       1.7156      0.00000
    275       1.7502      0.00000
    276       1.7634      0.00000
    277       1.8240      0.00000
    278       1.8567      0.00000
    279       1.8854      0.00000
    280       1.9071      0.00000
    281       1.9397      0.00000
    282       1.9694      0.00000
    283       1.9894      0.00000
    284       2.0207      0.00000
    285       2.0451      0.00000
    286       2.0941      0.00000
    287       2.1290      0.00000
    288       2.1840      0.00000
    289       2.2184      0.00000
    290       2.3413      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
-14.224   0.001  -0.003  -0.001   0.001 -14.343   0.001  -0.003
  0.001 -14.233  -0.003   0.003  -0.003   0.001 -14.352  -0.003
 -0.003  -0.003 -14.238  -0.004  -0.001  -0.003  -0.003 -14.357
 -0.001   0.003  -0.004 -14.231   0.002  -0.001   0.003  -0.004
  0.001  -0.003  -0.001   0.002 -14.226   0.001  -0.003  -0.001
-14.343   0.001  -0.003  -0.001   0.001 -14.402   0.001  -0.002
  0.001 -14.352  -0.003   0.003  -0.003   0.001 -14.410  -0.003
 -0.003  -0.003 -14.357  -0.004  -0.001  -0.002  -0.003 -14.415
 -0.001   0.003  -0.004 -14.350   0.002  -0.001   0.003  -0.004
  0.001  -0.003  -0.001   0.002 -14.346   0.001  -0.003  -0.001
  0.000   0.000  -0.001   0.001   0.000   0.000   0.000  -0.001
  0.000   0.001  -0.001   0.001   0.000   0.000   0.001  -0.001
 -0.002   0.002   0.001  -0.002  -0.001  -0.002   0.002   0.001
 -0.002   0.000  -0.000   0.000  -0.001  -0.002   0.000   0.000
 -0.003  -0.002   0.002   0.001  -0.001  -0.002  -0.002   0.002
 -0.002   0.002   0.001  -0.002  -0.000  -0.002   0.002   0.001
 -0.002  -0.000   0.001  -0.000  -0.001  -0.001  -0.000   0.001
 -0.003  -0.002   0.002   0.001  -0.001  -0.002  -0.001   0.002
 pseudopotential strength for first ion, spin component:           2
-14.225   0.001  -0.003  -0.001   0.002 -14.344   0.001  -0.003
  0.001 -14.235  -0.002   0.003  -0.002   0.001 -14.354  -0.002
 -0.003  -0.002 -14.239  -0.003  -0.001  -0.003  -0.002 -14.358
 -0.001   0.003  -0.003 -14.233   0.001  -0.001   0.003  -0.003
  0.002  -0.002  -0.001   0.001 -14.229   0.001  -0.002  -0.001
-14.344   0.001  -0.003  -0.001   0.001 -14.402   0.001  -0.003
  0.001 -14.354  -0.002   0.003  -0.002   0.001 -14.412  -0.002
 -0.003  -0.002 -14.358  -0.003  -0.001  -0.003  -0.002 -14.416
 -0.001   0.003  -0.003 -14.352   0.001  -0.001   0.002  -0.003
  0.001  -0.002  -0.001   0.001 -14.348   0.001  -0.002  -0.001
 -0.000   0.000  -0.000   0.001  -0.000   0.000   0.000  -0.000
 -0.000   0.001  -0.001   0.001   0.000   0.000   0.001  -0.001
 -0.002   0.002   0.001  -0.002  -0.001  -0.002   0.002   0.001
 -0.002   0.000   0.000   0.000  -0.001  -0.002  -0.000   0.000
 -0.003  -0.002   0.002   0.001  -0.001  -0.002  -0.002   0.002
 -0.002   0.003   0.001  -0.002  -0.000  -0.002   0.002   0.001
 -0.002  -0.000   0.001  -0.000  -0.001  -0.001  -0.000   0.001
 -0.003  -0.002   0.002   0.001  -0.001  -0.002  -0.001   0.001
 total augmentation occupancy for first ion, spin component:           1
  5.163   0.088  -0.365  -0.372   0.662  -3.131  -0.091   0.361   0.358  -0.650  -0.063   0.012  -0.281  -0.649  -0.602   0.061
  0.088   4.824  -0.607  -0.373  -0.715  -0.091  -2.785   0.586   0.366   0.699  -0.016  -0.015   0.450   0.316  -0.638  -0.105
 -0.365  -0.607   3.749  -0.857  -0.127   0.361   0.586  -1.733   0.827   0.126   0.101  -0.000   0.290  -0.256   0.410  -0.063
 -0.372  -0.373  -0.857   4.561   0.395   0.358   0.366   0.827  -2.527  -0.389  -0.023  -0.021  -0.638   0.448  -0.000   0.134
  0.662  -0.715  -0.127   0.395   3.520  -0.650   0.699   0.126  -0.389  -1.518  -0.021   0.004  -0.407  -0.229   0.007   0.080
 -3.131  -0.091   0.361   0.358  -0.650   3.098   0.093  -0.357  -0.345   0.636   0.061  -0.015   0.269   0.622   0.577  -0.066
 -0.091  -2.785   0.586   0.366   0.699   0.093   2.747  -0.565  -0.358  -0.682   0.020   0.012  -0.427  -0.303   0.612   0.111
  0.361   0.586  -1.733   0.827   0.126  -0.357  -0.565   1.720  -0.797  -0.125  -0.105   0.008  -0.277   0.250  -0.392   0.068
  0.358   0.366   0.827  -2.527  -0.389  -0.345  -0.358  -0.797   2.494   0.382   0.029   0.016   0.612  -0.430   0.005  -0.146
 -0.650   0.699   0.126  -0.389  -1.518   0.636  -0.682  -0.125   0.382   1.518   0.020  -0.005   0.392   0.219  -0.008  -0.088
 -0.063  -0.016   0.101  -0.023  -0.021   0.061   0.020  -0.105   0.029   0.020   2.727  -0.824   0.014  -0.033   0.020  -0.006
  0.012  -0.015  -0.000  -0.021   0.004  -0.015   0.012   0.008   0.016  -0.005  -0.824   0.279  -0.008   0.029  -0.011   0.003
 -0.281   0.450   0.290  -0.638  -0.407   0.269  -0.427  -0.277   0.612   0.392   0.014  -0.008   0.423   0.005   0.008  -0.099
 -0.649   0.316  -0.256   0.448  -0.229   0.622  -0.303   0.250  -0.430   0.219  -0.033   0.029   0.005   0.395   0.007   0.000
 -0.602  -0.638   0.410  -0.000   0.007   0.577   0.612  -0.392   0.005  -0.008   0.020  -0.011   0.008   0.007   0.428  -0.002
  0.061  -0.105  -0.063   0.134   0.080  -0.066   0.111   0.068  -0.146  -0.088  -0.006   0.003  -0.099   0.000  -0.002   0.027
  0.135  -0.064   0.044  -0.090   0.048  -0.147   0.070  -0.051   0.099  -0.052   0.020  -0.010   0.000  -0.095   0.000  -0.000
  0.125   0.134  -0.088  -0.010   0.003  -0.136  -0.146   0.097   0.008  -0.002  -0.009   0.004  -0.002   0.000  -0.100   0.001
 total augmentation occupancy for first ion, spin component:           2
  0.008   0.001  -0.012   0.008   0.013  -0.006  -0.002   0.010  -0.008  -0.012   0.000   0.001  -0.000   0.000  -0.002  -0.000
  0.001  -0.029   0.010  -0.018   0.010  -0.002   0.026  -0.009   0.017  -0.009  -0.004  -0.003   0.005  -0.004   0.003   0.000
 -0.012   0.010   0.003   0.014  -0.004   0.010  -0.009  -0.003  -0.013   0.003   0.001   0.001  -0.002   0.001  -0.003  -0.000
  0.008  -0.018   0.014  -0.041  -0.004  -0.008   0.017  -0.013   0.038   0.003  -0.006  -0.004   0.003  -0.005   0.007   0.000
  0.013   0.010  -0.004  -0.004  -0.025  -0.012  -0.009   0.003   0.003   0.023   0.000   0.000  -0.002   0.000   0.001  -0.000
 -0.006  -0.002   0.010  -0.008  -0.012   0.005   0.002  -0.009   0.007   0.010  -0.000  -0.001   0.000  -0.000   0.002   0.000
 -0.002   0.026  -0.009   0.017  -0.009   0.002  -0.024   0.008  -0.016   0.007   0.004   0.002  -0.004   0.003  -0.003   0.000
  0.010  -0.009  -0.003  -0.013   0.003  -0.009   0.008   0.003   0.012  -0.003  -0.000  -0.001   0.002  -0.001   0.002  -0.000
 -0.008   0.017  -0.013   0.038   0.003   0.007  -0.016   0.012  -0.035  -0.002   0.006   0.003  -0.003   0.005  -0.006  -0.000
 -0.012  -0.009   0.003   0.003   0.023   0.010   0.007  -0.003  -0.002  -0.021  -0.000  -0.000   0.002  -0.000  -0.001  -0.000
  0.000  -0.004   0.001  -0.006   0.000  -0.000   0.004  -0.000   0.006  -0.000  -0.000  -0.001   0.001  -0.000   0.001   0.000
  0.001  -0.003   0.001  -0.004   0.000  -0.001   0.002  -0.001   0.003  -0.000  -0.001  -0.000   0.000  -0.001   0.001  -0.000
 -0.000   0.005  -0.002   0.003  -0.002   0.000  -0.004   0.002  -0.003   0.002   0.001   0.000  -0.001   0.001  -0.001  -0.000
  0.000  -0.004   0.001  -0.005   0.000  -0.000   0.003  -0.001   0.005  -0.000  -0.000  -0.001   0.001  -0.000   0.001   0.000
 -0.002   0.003  -0.003   0.007   0.001   0.002  -0.003   0.002  -0.006  -0.001   0.001   0.001  -0.001   0.001  -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


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.425   0.460   9.895  10.780
  2        0.426   0.463   9.897  10.785
  3        0.426   0.463   9.897  10.785
  4        0.425   0.461   9.896  10.783
  5        0.426   0.462   9.896  10.783
  6        0.426   0.462   9.896  10.783
  7        0.240   6.253   4.137  10.631
  8        0.237   6.251   4.135  10.623
  9        0.643   0.047   0.000   0.690
 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   0.688
 13        0.641   0.047   0.000   0.688
 14        0.641   0.047   0.000   0.689
 15        0.643   0.047   0.000   0.690
 16        0.642   0.047   0.000   0.689
 17        0.642   0.047   0.000   0.689
 18        0.643   0.047   0.000   0.690
 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   0.690
 22        0.642   0.047   0.000   0.689
 23        0.641   0.047   0.000   0.689
 24        0.641   0.047   0.000   0.689
 25        0.641   0.047   0.000   0.688
 26        0.641   0.047   0.000   0.689
 27        0.643   0.047   0.000   0.690
 28        0.642   0.047   0.000   0.689
 29        0.642   0.047   0.000   0.689
 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        0.871   1.771   0.000   2.642
 34        0.871   1.771   0.000   2.642
 35        0.872   1.770   0.000   2.642
 36        0.872   1.770   0.000   2.642
 37        0.872   1.770   0.000   2.642
 38        0.872   1.770   0.000   2.642
 39        0.871   1.770   0.000   2.641
 40        0.871   1.772   0.000   2.643
 41        0.871   1.772   0.000   2.643
 42        0.871   1.770   0.000   2.642
 43        0.872   1.770   0.000   2.642
 44        0.872   1.770   0.000   2.642
 45        0.871   1.770   0.000   2.641
 46        0.871   1.770   0.000   2.641
 47        0.872   1.770   0.000   2.641
 48        0.872   1.770   0.000   2.641
 49        0.872   1.770   0.000   2.642
 50        0.872   1.770   0.000   2.641
 51        0.871   1.770   0.000   2.641
 52        0.871   1.770   0.000   2.641
 53        0.871   1.770   0.000   2.641
 54        0.871   1.770   0.000   2.641
 55        0.872   1.770   0.000   2.642
 56        0.872   1.770   0.000   2.641
 57        0.861   1.700   0.000   2.560
 58        0.866   1.777   0.000   2.644
 59        0.863   1.694   0.000   2.556
 60        0.867   1.772   0.000   2.639
 61        0.863   1.693   0.000   2.556
 62        0.867   1.772   0.000   2.639
 63        0.860   1.701   0.000   2.561
 64        0.866   1.779   0.000   2.645
 65        0.860   1.701   0.000   2.561
 66        0.866   1.779   0.000   2.645
 67        0.863   1.693   0.000   2.556
 68        0.867   1.772   0.000   2.639
 69        0.860   1.700   0.000   2.560
 70        0.866   1.776   0.000   2.642
 71        0.863   1.693   0.000   2.556
 72        0.867   1.771   0.000   2.638
 73        0.863   1.693   0.000   2.556
 74        0.867   1.772   0.000   2.639
 75        0.860   1.700   0.000   2.560
 76        0.866   1.777   0.000   2.643
 77        0.860   1.700   0.000   2.560
 78        0.866   1.777   0.000   2.643
 79        0.863   1.693   0.000   2.556
 80        0.867   1.772   0.000   2.639
 81        1.549   3.467   0.000   5.015
 82        1.549   3.467   0.000   5.015
 83        1.566   3.585   0.000   5.152
 84        1.568   3.566   0.000   5.134
 85        1.567   3.577   0.000   5.144
 86        1.567   3.577   0.000   5.144
 87        1.567   3.576   0.000   5.143
 88        1.567   3.577   0.000   5.144
 89        1.566   3.585   0.000   5.151
 90        1.568   3.567   0.000   5.134
 91        1.568   3.567   0.000   5.134
 92        1.566   3.585   0.000   5.151
 93        1.567   3.576   0.000   5.143
 94        1.567   3.577   0.000   5.144
 95        1.566   3.585   0.000   5.150
 96        1.568   3.566   0.000   5.134
 97        1.567   3.577   0.000   5.143
 98        1.567   3.577   0.000   5.143
 99        1.567   3.577   0.000   5.143
100        1.567   3.577   0.000   5.144
101        1.566   3.585   0.000   5.150
102        1.568   3.566   0.000   5.134
103        1.568   3.566   0.000   5.134
104        1.566   3.585   0.000   5.150
105        1.567   3.577   0.000   5.143
106        1.567   3.577   0.000   5.144
------------------------------------------------
tot      100.785 193.308  67.648 361.741
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.001  -0.002  -0.002  -0.005
  2       -0.001  -0.002  -0.002  -0.005
  3       -0.001  -0.002  -0.002  -0.005
  4        0.001   0.002   0.002   0.005
  5        0.001   0.002   0.002   0.005
  6        0.001   0.002   0.002   0.005
  7       -0.022  -0.046  -3.230  -3.299
  8        0.020   0.046   3.235   3.301
  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       -0.001  -0.009   0.000  -0.009
 34       -0.001  -0.008   0.000  -0.009
 35       -0.000  -0.000   0.000  -0.000
 36       -0.000  -0.000   0.000  -0.000
 37       -0.000  -0.000   0.000  -0.000
 38       -0.000  -0.000   0.000  -0.000
 39       -0.001  -0.011   0.000  -0.012
 40       -0.001  -0.010   0.000  -0.011
 41       -0.001  -0.010   0.000  -0.011
 42       -0.001  -0.011   0.000  -0.012
 43       -0.000  -0.000   0.000  -0.000
 44       -0.000  -0.000   0.000  -0.000
 45        0.001   0.010   0.000   0.010
 46        0.001   0.009   0.000   0.010
 47        0.000   0.000   0.000   0.000
 48        0.000   0.000   0.000   0.000
 49        0.000   0.000   0.000   0.000
 50        0.000   0.000   0.000   0.000
 51        0.001   0.010   0.000   0.011
 52        0.001   0.010   0.000   0.011
 53        0.001   0.010   0.000   0.011
 54        0.001   0.010   0.000   0.011
 55        0.000   0.000   0.000   0.000
 56        0.000   0.000   0.000   0.000
 57       -0.004  -0.031   0.000  -0.035
 58        0.001   0.013   0.000   0.013
 59       -0.000  -0.000   0.000  -0.000
 60        0.000   0.000   0.000   0.000
 61       -0.000  -0.000   0.000  -0.000
 62        0.000   0.000   0.000   0.000
 63       -0.005  -0.040   0.000  -0.045
 64        0.001   0.014   0.000   0.015
 65       -0.005  -0.040   0.000  -0.045
 66        0.001   0.014   0.000   0.015
 67       -0.000  -0.000   0.000  -0.000
 68        0.000   0.000   0.000   0.000
 69        0.004   0.037   0.000   0.041
 70       -0.001  -0.012   0.000  -0.013
 71        0.000   0.000   0.000   0.000
 72       -0.000  -0.000   0.000  -0.000
 73        0.000   0.000   0.000   0.000
 74       -0.000  -0.000   0.000  -0.000
 75        0.004   0.037   0.000   0.041
 76       -0.001  -0.015   0.000  -0.016
 77        0.004   0.037   0.000   0.041
 78       -0.001  -0.015   0.000  -0.016
 79        0.000   0.000   0.000   0.000
 80       -0.000  -0.000   0.000  -0.000
 81        0.001  -0.009   0.000  -0.008
 82       -0.001   0.008   0.000   0.007
 83       -0.003   0.011   0.000   0.008
 84       -0.000  -0.015   0.000  -0.015
 85       -0.000  -0.000   0.000  -0.000
 86       -0.000  -0.000   0.000  -0.000
 87       -0.000   0.000   0.000  -0.000
 88       -0.000  -0.000   0.000  -0.000
 89       -0.002   0.025   0.000   0.024
 90       -0.000  -0.019   0.000  -0.020
 91       -0.000  -0.019   0.000  -0.020
 92       -0.002   0.025   0.000   0.023
 93       -0.000   0.000   0.000  -0.000
 94       -0.000  -0.000   0.000  -0.000
 95        0.002  -0.019   0.000  -0.017
 96        0.000   0.018   0.000   0.019
 97        0.000   0.000   0.000   0.000
 98        0.000   0.000   0.000   0.000
 99        0.000   0.000   0.000   0.000
100        0.000   0.000   0.000   0.000
101        0.002  -0.021   0.000  -0.019
102        0.000   0.018   0.000   0.018
103        0.000   0.018   0.000   0.018
104        0.002  -0.021   0.000  -0.019
105        0.000   0.000   0.000   0.000
106        0.000   0.000   0.000   0.000
------------------------------------------------
tot       -0.002  -0.001   0.004   0.001
 
    FORLOC:  cpu time    0.1181: real time    0.1182
    FORNL :  cpu time   43.0387: real time   43.1297
    STRESS:  cpu time   55.1532: real time   55.2502
    FORCOR:  cpu time    0.7514: real time    0.7526
    OFIELD:  cpu time    0.0023: real time    0.0035

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

         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)   -5.52415

 E6    (eV) :    -3.7408
 E8    (eV) :    -1.7833
 % E8        : 32.28
    FORVDW:  cpu time    0.4916: real time    0.6948

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   276.27025   276.27025   276.27025
  Ewald   11008.38395 11077.71775 10649.04297  -100.94836  -156.61228  -219.18678
  Hartree 20417.83525 20479.14093 20120.78098   -89.24863  -133.18249  -186.83762
  E(xc)   -2141.95652 -2141.88572 -2142.52351    -0.10067    -0.29044    -0.40598
  Local  -36352.09050-36483.48339-35693.43167   191.24041   292.57825   410.03165
  n-local -1133.96806 -1133.81944 -1131.94905    -0.22391     1.38711     1.93697
  augment   575.26940   576.01839   570.42172    -1.04470    -3.29307    -4.64931
  Kinetic  7353.80437  7353.65435  7354.87027     0.23748    -0.65158    -0.98318
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -3.16672    -3.17298    -3.13994     0.00898     0.01708     0.02406
  -------------------------------------------------------------------------------------
  Total       0.38142     0.44013     0.34201    -0.07939    -0.04742    -0.07018
  in kB       0.13811     0.15937     0.12384    -0.02875    -0.01717    -0.02541
  external pressure =        0.14 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
   -15.955035895  0.021809504 -9.162356341    -0.031421733 -0.022220115 -0.054478314
   -15.991252616 -0.004141312  9.225044847    -0.031208207 -0.022067106  0.054292451
   -10.657092870 15.071009802 -0.000279805     0.000036895  0.066378646  0.000093755

  length of vectors
    18.398707014 18.461355037 18.458303415     0.066700417  0.066397135  0.066378722


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.328E+03 -.232E+03 0.555E+03   0.328E+03 0.232E+03 -.555E+03   -.145E+00 -.108E+00 -.572E+00
   0.542E+00 0.687E+03 -.160E+01   -.367E+00 -.687E+03 0.197E+01   -.182E+00 -.462E+00 -.374E+00
   0.648E+03 -.228E+03 -.151E+01   -.648E+03 0.228E+03 0.187E+01   -.500E+00 -.205E-01 -.371E+00
   0.326E+03 0.230E+03 -.556E+03   -.326E+03 -.230E+03 0.555E+03   0.961E-01 0.693E-01 0.537E+00
   -.645E+03 0.229E+03 0.304E+01   0.644E+03 -.229E+03 -.342E+01   0.400E+00 0.114E+00 0.391E+00
   0.757E+00 -.684E+03 0.303E+01   -.989E+00 0.684E+03 -.341E+01   0.241E+00 0.340E+00 0.391E+00
   -.378E+03 -.267E+03 -.681E+03   0.374E+03 0.265E+03 0.676E+03   0.340E+01 0.240E+01 0.542E+01
   0.391E+03 0.276E+03 0.676E+03   -.387E+03 -.274E+03 -.671E+03   -.331E+01 -.234E+01 -.562E+01
   0.774E+00 0.553E+00 -.912E+02   -.349E+01 -.248E+01 0.960E+02   0.274E+01 0.194E+01 -.483E+01
   -.219E+01 -.153E+01 0.934E+02   -.131E+00 -.112E+00 -.986E+02   0.233E+01 0.164E+01 0.517E+01
   -.521E+02 0.763E+02 0.326E+00   0.576E+02 -.786E+02 -.363E+00   -.543E+01 0.230E+01 0.344E-01
   0.545E+02 -.746E+02 0.324E+00   -.549E+02 0.805E+02 -.361E+00   0.362E+00 -.589E+01 0.344E-01
   -.269E+02 -.747E+02 0.473E+02   0.271E+02 0.806E+02 -.477E+02   -.154E+00 -.589E+01 0.336E+00
   0.264E+02 0.763E+02 -.449E+02   -.292E+02 -.786E+02 0.496E+02   0.275E+01 0.231E+01 -.469E+01
   -.793E+02 0.872E+00 -.450E+02   0.849E+02 -.277E+01 0.451E+02   -.555E+01 0.192E+01 -.568E-01
   0.823E+02 -.151E+01 0.446E+02   -.856E+02 -.129E+00 -.492E+02   0.333E+01 0.164E+01 0.459E+01
   0.260E+02 0.781E+02 0.446E+02   -.286E+02 -.807E+02 -.492E+02   0.266E+01 0.259E+01 0.459E+01
   -.256E+02 -.751E+02 -.450E+02   0.257E+02 0.809E+02 0.451E+02   -.433E-01 -.587E+01 -.576E-01
   -.794E+02 -.517E+00 0.473E+02   0.850E+02 -.130E+01 -.477E+02   -.561E+01 0.182E+01 0.335E+00
   0.807E+02 -.520E+00 -.449E+02   -.838E+02 -.130E+01 0.496E+02   0.310E+01 0.182E+01 -.469E+01
   -.907E+00 -.650E+00 0.912E+02   0.361E+01 0.256E+01 -.960E+02   -.271E+01 -.192E+01 0.485E+01
   0.212E+01 0.150E+01 -.935E+02   0.185E+00 0.132E+00 0.987E+02   -.229E+01 -.162E+01 -.519E+01
   -.545E+02 0.746E+02 -.423E+00   0.549E+02 -.805E+02 0.459E+00   -.371E+00 0.589E+01 -.335E-01
   0.521E+02 -.763E+02 -.421E+00   -.576E+02 0.786E+02 0.457E+00   0.543E+01 -.231E+01 -.333E-01
   0.793E+02 0.553E+00 -.474E+02   -.849E+02 0.126E+01 0.477E+02   0.561E+01 -.182E+01 -.336E+00
   -.808E+02 0.486E+00 0.449E+02   0.839E+02 0.134E+01 -.496E+02   -.310E+01 -.182E+01 0.469E+01
   0.259E+02 0.751E+02 0.448E+02   -.259E+02 -.810E+02 -.448E+02   0.381E-01 0.587E+01 0.754E-01
   -.259E+02 -.779E+02 -.450E+02   0.285E+02 0.805E+02 0.495E+02   -.264E+01 -.262E+01 -.458E+01
   -.821E+02 0.160E+01 -.450E+02   0.854E+02 0.223E-01 0.496E+02   -.335E+01 -.162E+01 -.457E+01
   0.795E+02 -.646E+00 0.448E+02   -.850E+02 0.256E+01 -.448E+02   0.555E+01 -.192E+01 0.750E-01
   0.270E+02 0.746E+02 -.474E+02   -.271E+02 -.805E+02 0.477E+02   0.157E+00 0.589E+01 -.336E+00
   -.265E+02 -.763E+02 0.449E+02   0.292E+02 0.786E+02 -.496E+02   -.275E+01 -.231E+01 0.469E+01
   -.129E+02 -.917E+01 -.200E+03   0.123E+02 0.876E+01 0.202E+03   0.589E+00 0.417E+00 -.164E+01
   -.197E+02 -.139E+02 0.205E+03   0.192E+02 0.136E+02 -.207E+03   0.517E+00 0.364E+00 0.185E+01
   -.998E+02 0.178E+03 0.524E+00   0.102E+03 -.179E+03 -.535E+00   -.167E+01 0.107E+01 0.108E-01
   0.135E+03 -.153E+03 0.530E+00   -.135E+03 0.155E+03 -.542E+00   0.454E+00 -.193E+01 0.115E-01
   -.667E+02 -.154E+03 0.117E+03   0.669E+02 0.156E+03 -.117E+03   -.217E+00 -.192E+01 0.397E+00
   0.505E+02 0.178E+03 -.859E+02   -.514E+02 -.179E+03 0.874E+02   0.843E+00 0.107E+01 -.144E+01
   -.167E+03 -.810E+01 -.111E+03   0.169E+03 0.774E+01 0.112E+03   -.170E+01 0.361E+00 -.319E+00
   0.188E+03 -.133E+02 0.847E+02   -.189E+03 0.130E+02 -.861E+02   0.137E+01 0.371E+00 0.135E+01
   0.501E+02 0.182E+03 0.848E+02   -.509E+02 -.183E+03 -.861E+02   0.806E+00 0.116E+01 0.135E+01
   -.633E+02 -.155E+03 -.111E+03   0.635E+02 0.156E+03 0.112E+03   -.225E+00 -.172E+01 -.317E+00
   -.167E+03 -.116E+02 0.117E+03   0.169E+03 0.112E+02 -.117E+03   -.189E+01 0.436E+00 0.398E+00
   0.184E+03 -.116E+02 -.859E+02   -.186E+03 0.112E+02 0.874E+02   0.129E+01 0.439E+00 -.144E+01
   0.122E+02 0.863E+01 0.200E+03   -.116E+02 -.822E+01 -.202E+03   -.575E+00 -.406E+00 0.163E+01
   0.190E+02 0.135E+02 -.205E+03   -.185E+02 -.131E+02 0.207E+03   -.517E+00 -.364E+00 -.185E+01
   -.134E+03 0.153E+03 -.978E+00   0.135E+03 -.155E+03 0.989E+00   -.450E+00 0.193E+01 -.102E-01
   0.999E+02 -.178E+03 -.975E+00   -.102E+03 0.179E+03 0.986E+00   0.167E+01 -.107E+01 -.103E-01
   0.167E+03 0.115E+02 -.117E+03   -.169E+03 -.111E+02 0.117E+03   0.189E+01 -.439E+00 -.393E+00
   -.185E+03 0.114E+02 0.860E+02   0.186E+03 -.110E+02 -.874E+02   -.129E+01 -.441E+00 0.144E+01
   0.642E+02 0.155E+03 0.110E+03   -.644E+02 -.157E+03 -.110E+03   0.186E+00 0.173E+01 0.304E+00
   -.491E+02 -.181E+03 -.865E+02   0.499E+02 0.182E+03 0.878E+02   -.789E+00 -.114E+01 -.138E+01
   -.187E+03 0.141E+02 -.865E+02   0.188E+03 -.137E+02 0.879E+02   -.134E+01 -.364E+00 -.138E+01
   0.167E+03 0.894E+01 0.110E+03   -.169E+03 -.854E+01 -.110E+03   0.170E+01 -.402E+00 0.303E+00
   0.665E+02 0.153E+03 -.117E+03   -.667E+02 -.155E+03 0.117E+03   0.215E+00 0.193E+01 -.393E+00
   -.508E+02 -.178E+03 0.860E+02   0.516E+02 0.179E+03 -.874E+02   -.844E+00 -.107E+01 0.144E+01
   -.222E+03 -.157E+03 0.246E+01   0.227E+03 0.160E+03 -.260E+01   -.488E+01 -.345E+01 0.119E+00
   -.754E+02 -.534E+02 0.358E+01   0.761E+02 0.539E+02 -.358E+01   -.757E+00 -.536E+00 0.548E-02
   0.221E+03 0.157E+03 0.245E+01   -.226E+03 -.160E+03 -.237E+01   0.465E+01 0.329E+01 -.800E-01
   0.743E+02 0.525E+02 0.900E+00   -.749E+02 -.530E+02 -.888E+00   0.666E+00 0.471E+00 -.175E-01
   -.109E+03 0.156E+03 0.194E+03   0.111E+03 -.159E+03 -.198E+03   -.239E+01 0.328E+01 0.400E+01
   -.362E+02 0.520E+02 0.649E+02   0.366E+02 -.525E+02 -.655E+02   -.349E+00 0.469E+00 0.573E+00
   0.112E+03 -.158E+03 -.190E+03   -.115E+03 0.161E+03 0.195E+03   0.273E+01 -.342E+01 -.430E+01
   0.407E+02 -.531E+02 -.654E+02   -.411E+02 0.536E+02 0.662E+02   0.414E+00 -.573E+00 -.765E+00
   -.111E+03 0.159E+03 -.190E+03   0.114E+03 -.162E+03 0.195E+03   -.232E+01 0.371E+01 -.429E+01
   -.364E+02 0.561E+02 -.654E+02   0.368E+02 -.567E+02 0.661E+02   -.401E+00 0.580E+00 -.762E+00
   0.111E+03 -.155E+03 0.194E+03   -.113E+03 0.158E+03 -.198E+03   0.229E+01 -.335E+01 0.400E+01
   0.370E+02 -.515E+02 0.650E+02   -.373E+02 0.520E+02 -.655E+02   0.325E+00 -.485E+00 0.572E+00
   0.222E+03 0.157E+03 -.174E+01   -.227E+03 -.160E+03 0.193E+01   0.494E+01 0.349E+01 -.178E+00
   0.752E+02 0.532E+02 -.290E+01   -.760E+02 -.538E+02 0.289E+01   0.802E+00 0.568E+00 0.266E-02
   -.222E+03 -.157E+03 -.277E+01   0.226E+03 0.160E+03 0.272E+01   -.465E+01 -.329E+01 0.596E-01
   -.741E+02 -.524E+02 -.146E+01   0.747E+02 0.528E+02 0.145E+01   -.665E+00 -.470E+00 0.129E-01
   -.111E+03 0.154E+03 -.193E+03   0.114E+03 -.158E+03 0.197E+03   -.231E+01 0.334E+01 -.400E+01
   -.376E+02 0.513E+02 -.649E+02   0.379E+02 -.518E+02 0.654E+02   -.327E+00 0.480E+00 -.569E+00
   0.110E+03 -.158E+03 0.191E+03   -.113E+03 0.162E+03 -.195E+03   0.242E+01 -.366E+01 0.420E+01
   0.372E+02 -.561E+02 0.637E+02   -.376E+02 0.567E+02 -.644E+02   0.399E+00 -.564E+00 0.705E+00
   -.112E+03 0.157E+03 0.191E+03   0.115E+03 -.160E+03 -.195E+03   -.264E+01 0.350E+01 0.420E+01
   -.406E+02 0.538E+02 0.636E+02   0.410E+02 -.544E+02 -.643E+02   -.399E+00 0.564E+00 0.704E+00
   0.108E+03 -.157E+03 -.193E+03   -.111E+03 0.160E+03 0.197E+03   0.238E+01 -.329E+01 -.400E+01
   0.359E+02 -.525E+02 -.649E+02   -.362E+02 0.530E+02 0.654E+02   0.344E+00 -.468E+00 -.568E+00
   -.200E+01 -.141E+01 -.459E+01   0.108E+01 0.769E+00 0.274E+01   0.920E+00 0.649E+00 0.187E+01
   0.296E+01 0.208E+01 0.460E+01   -.192E+01 -.135E+01 -.278E+01   -.104E+01 -.733E+00 -.184E+01
   -.304E+03 -.214E+03 -.298E+03   0.295E+03 0.207E+03 0.335E+03   0.914E+01 0.658E+01 -.368E+02
   -.319E+03 -.227E+03 0.349E+03   0.315E+03 0.224E+03 -.390E+03   0.378E+01 0.258E+01 0.419E+02
   0.131E+03 0.480E+03 0.108E+02   -.103E+03 -.510E+03 -.113E+02   -.288E+02 0.299E+02 0.471E+00
   0.496E+03 -.360E+02 0.110E+02   -.515E+03 0.731E+02 -.115E+02   0.186E+02 -.371E+02 0.499E+00
   -.239E+03 -.376E+02 0.435E+03   0.248E+03 0.748E+02 -.451E+03   -.882E+01 -.372E+02 0.163E+02
   -.576E+02 0.480E+03 0.119E+03   0.429E+02 -.510E+03 -.941E+02   0.147E+02 0.300E+02 -.247E+02
   -.106E+03 -.242E+03 -.400E+03   0.142E+03 0.239E+03 0.410E+03   -.360E+02 0.388E+01 -.960E+01
   0.466E+03 -.218E+03 -.106E+03   -.501E+03 0.215E+03 0.826E+02   0.349E+02 0.375E+01 0.237E+02
   -.501E+02 0.512E+03 -.107E+03   0.349E+02 -.544E+03 0.829E+02   0.152E+02 0.316E+02 0.237E+02
   -.264E+03 -.196E+02 -.401E+03   0.272E+03 0.549E+02 0.410E+03   -.834E+01 -.353E+02 -.960E+01
   -.115E+03 -.212E+03 0.435E+03   0.153E+03 0.208E+03 -.451E+03   -.380E+02 0.409E+01 0.163E+02
   0.433E+03 -.214E+03 0.119E+03   -.466E+03 0.210E+03 -.942E+02   0.331E+02 0.389E+01 -.247E+02
   0.307E+03 0.217E+03 0.295E+03   -.298E+03 -.211E+03 -.332E+03   -.873E+01 -.617E+01 0.364E+02
   0.319E+03 0.226E+03 -.350E+03   -.315E+03 -.223E+03 0.392E+03   -.379E+01 -.269E+01 -.421E+02
   -.496E+03 0.363E+02 -.104E+02   0.514E+03 -.734E+02 0.108E+02   -.186E+02 0.371E+02 -.430E+00
   -.131E+03 -.480E+03 -.103E+02   0.102E+03 0.509E+03 0.107E+02   0.288E+02 -.299E+02 -.423E+00
   0.114E+03 0.213E+03 -.434E+03   -.152E+03 -.209E+03 0.451E+03   0.380E+02 -.395E+01 -.163E+02
   -.433E+03 0.213E+03 -.119E+03   0.466E+03 -.209E+03 0.940E+02   -.331E+02 -.398E+01 0.247E+02
   0.240E+03 0.230E+02 0.412E+03   -.246E+03 -.587E+02 -.423E+03   0.626E+01 0.357E+02 0.106E+02
   0.579E+02 -.512E+03 0.102E+03   -.438E+02 0.544E+03 -.774E+02   -.141E+02 -.317E+02 -.243E+02
   -.464E+03 0.225E+03 0.102E+03   0.498E+03 -.223E+03 -.774E+02   -.346E+02 -.276E+01 -.243E+02
   0.102E+03 0.219E+03 0.412E+03   -.138E+03 -.213E+03 -.423E+03   0.357E+02 -.597E+01 0.106E+02
   0.239E+03 0.363E+02 -.434E+03   -.248E+03 -.734E+02 0.451E+03   0.893E+01 0.371E+02 -.163E+02
   0.566E+02 -.479E+03 -.119E+03   -.418E+02 0.509E+03 0.940E+02   -.148E+02 -.299E+02 0.247E+02
 -----------------------------------------------------------------------------------------------
   0.279E+00 0.229E+00 0.200E+00   -.895E-12 0.625E-12 -.838E-12   -.279E+00 -.229E+00 -.200E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -9.71061      4.43737     -1.58896        -0.006327     -0.004003      0.006114
    -10.65177      1.78495      0.02267        -0.003956      0.002074     -0.003264
    -12.52516      4.43398      0.02219         0.001861     -0.004585     -0.003749
    -32.89642     10.64908      1.65694         0.008011      0.005676      0.002788
    -30.08470     10.65144      0.03584        -0.000255      0.006884      0.006250
    -31.95695     13.29911      0.03587         0.006429     -0.002301      0.006177
     -9.73449      4.42061      1.65108        -0.004230     -0.004174     -0.000512
    -32.88802     10.65485     -1.57674        -0.005084     -0.003290     -0.008455
    -22.40161      6.76655     -7.07871         0.014299      0.010625      0.013975
    -22.25596      6.86933      7.01910         0.006250      0.005339     -0.012025
    -24.36571     14.05087      0.01559        -0.005473     -0.001996     -0.002504
    -16.18841      2.48686      0.01582        -0.003374     -0.003681     -0.002630
    -23.87409      2.48569      4.44990        -0.001473     -0.001950     -0.000992
    -19.78133     14.05333     -2.62850        -0.002983     -0.000297      0.002128
    -26.91612      6.76584     -4.47972         0.000662      0.014647      0.005656
    -14.77384      6.87212      2.70086        -0.012062      0.006074     -0.004656
    -19.75925     13.92258      2.70079         0.001020     -0.012116     -0.004149
    -23.90669      2.51063     -4.47907         0.012991     -0.004043      0.005340
    -26.92869      6.80534      4.44966        -0.002373     -0.000684     -0.001690
    -14.65811      6.80818     -2.62851        -0.001476     -0.002803      0.001872
    -20.20959      8.31631      7.14964        -0.002610     -0.002472     -0.000349
    -20.35676      8.21245     -6.94108         0.014020      0.009382     -0.005670
    -26.41631     12.60010      0.04661        -0.003598     -0.000489      0.002409
    -18.23975      1.03716      0.04684        -0.001526     -0.003076      0.002423
    -15.67478      8.28377     -4.38815         0.002703      0.001845      0.000069
    -27.94513      8.28111      2.68969         0.000112      0.003738     -0.001933
    -18.69717     12.58680      4.53785        -0.002858      0.004556      0.004385
    -22.84882      1.18018     -2.63922         0.001587     -0.015382      0.010741
    -27.81753      8.20668     -2.63969        -0.014602      0.006592      0.011687
    -15.67912      8.31873      4.53813         0.001602     -0.004091      0.004704
    -18.72906     12.60301     -4.38814         0.002538      0.001898      0.000045
    -22.82161      1.03544      2.68999         0.003261     -0.000848     -0.001658
    -21.90299      7.11930     -7.98031         0.003273      0.001808      0.007646
    -21.83692      7.16579      7.97955        -0.001868     -0.001371     -0.002175
    -25.36301     14.48882      0.02199         0.009994     -0.000555      0.000098
    -16.10791      1.40064      0.02222         0.003650      0.007454      0.000274
    -23.90935      1.39955      4.52362         0.000710      0.011706      0.000086
    -19.27682     14.49207     -3.48812        -0.003776      0.002531      0.006981
    -27.94683      7.11721     -4.49940         0.001727      0.002582     -0.000679
    -14.14969      7.16823      3.54254        -0.002864      0.001399     -0.000212
    -19.27217     14.41243      3.54252         0.000497     -0.000998     -0.000232
    -23.91928      1.42175     -4.49891         0.003650      0.003024      0.000463
    -27.96448      7.13414      4.52322         0.011409     -0.003989      0.001463
    -14.07637      7.13760     -3.48818         0.002790     -0.005320      0.007368
    -20.70505      7.96587      8.05398        -0.004276     -0.003008      0.003151
    -20.77138      7.91921     -7.90448        -0.001397     -0.000568     -0.004053
    -26.49821     13.68613      0.04036        -0.006321     -0.011403      0.000514
    -17.24313      0.59793      0.04061        -0.011895     -0.001092      0.000415
    -14.63887      7.95546     -4.46185        -0.010144      0.001604      0.001415
    -28.52698      7.95209      3.54947        -0.000187      0.003148     -0.005783
    -18.68497     13.67564      4.56044        -0.000505     -0.001745      0.000593
    -23.33394      0.68533     -3.47937        -0.001113     -0.009484     -0.003847
    -28.44601      7.91433     -3.47969        -0.007310      0.002021     -0.003618
    -14.64857      7.96720      4.56063         0.000078     -0.000445      0.000693
    -18.69329     13.68911     -4.46185        -0.002157     -0.009601      0.001558
    -23.32575      0.59656      3.54980         0.002926     -0.000271     -0.006020
     -7.67960      5.87338     -0.13827         0.000826     -0.001720     -0.019963
     -6.47196      6.72724     -0.06809        -0.005947     -0.004326      0.008060
    -13.61254      1.67780     -0.00758        -0.009220     -0.009649     -0.004310
    -14.83319      0.81485      0.01240        -0.001795     -0.000006     -0.005040
     -9.19117      1.68097     -2.55375         0.004631      0.006080     -0.010622
     -8.56417      0.81838     -3.60237        -0.007912     -0.002126      0.004000
    -12.28082      5.88990      2.49271        -0.003157      0.000451     -0.013428
    -12.81506      6.72812      3.58357         0.006092     -0.005647     -0.010088
     -9.19800      1.53013      2.49373        -0.000014     -0.006468     -0.012954
     -8.58533      0.74649      3.58415        -0.003083      0.005864     -0.010828
    -12.13622      5.84526     -2.55442         0.008828      0.002008     -0.011445
    -12.74045      6.72414     -3.60283        -0.005301     -0.006003      0.003427
    -34.92886      9.21161      0.21764        -0.002542     -0.001076      0.007810
    -36.13535      8.35851      0.14267         0.000826      0.001551     -0.010132
    -28.99454     13.40814      0.06713         0.007656      0.003881      0.000550
    -27.77334     14.27159      0.04980        -0.002233     -0.001662      0.002711
    -30.46865      9.24288      2.61569        -0.000944     -0.003551      0.007434
    -29.86293      8.36533      3.66413         0.004912      0.003663     -0.002337
    -33.39108     13.56131     -2.44167        -0.000090      0.004611      0.001810
    -34.01625     14.35032     -3.52334         0.001765     -0.007561      0.003402
    -30.31550      9.21173     -2.44159         0.004944     -0.001396      0.002298
    -29.78002      8.35928     -3.52317        -0.007226      0.004539      0.001871
    -33.41295     13.40674      2.61567        -0.004051     -0.000200      0.008372
    -34.03852     14.27029      3.66410         0.005219      0.003009     -0.001470
    -10.63488      3.78380      0.06422         0.005729      0.003986      0.014515
    -31.97886     11.29786      0.00053        -0.001850     -0.001382     -0.007777
     -8.21070      5.49528      0.96307         0.001181      0.001328      0.008372
     -8.13244      5.55532     -1.29569        -0.000274     -0.000784     -0.008399
    -12.48324      1.08348     -0.01514        -0.002073     -0.002473     -0.000693
    -13.79622      2.94057     -0.01577        -0.004598      0.002149     -0.000348
     -9.10717      2.94435     -2.71441         0.000250     -0.001287      0.004157
     -9.76112      1.08546     -1.57959        -0.004857     -0.006929      0.006168
    -11.04426      5.54706      2.55272         0.006329      0.005976     -0.008012
    -13.06567      5.54525      1.53946        -0.005711      0.000600     -0.013277
     -9.78491      0.90518      1.54062        -0.000608     -0.005117     -0.014179
     -9.10901      2.81014      2.55407         0.007592      0.005623     -0.009520
    -10.91714      5.50317     -2.71517        -0.002127      0.000875      0.004023
    -12.88765      5.50632     -1.58033        -0.009546     -0.002239      0.007329
    -34.39242      9.59084     -0.88399         0.006417      0.004302     -0.006139
    -34.47750      9.53103      1.37455         0.006810      0.004491      0.002864
    -28.81148     12.14514      0.07347         0.003233      0.000038      0.002473
    -30.12427     14.00172      0.07334         0.000257      0.003590      0.002517
    -31.68836      9.58207      2.77733         0.000916     -0.000701      0.002940
    -29.71868      9.58307      1.64100         0.006420      0.003366     -0.001802
    -33.44253     12.28155     -2.52601        -0.000378     -0.004860      0.009230
    -32.82902     14.18668     -1.47339         0.004654     -0.001885      0.008657
    -29.53851      9.53352     -1.47345         0.000404      0.004736      0.009178
    -31.53928      9.58961     -2.52587        -0.005252      0.001464      0.009384
    -33.49959     12.14372      2.77740        -0.000408      0.001160      0.002583
    -32.84225     14.00042      1.64098         0.005332      0.005235     -0.001998
 -----------------------------------------------------------------------------------
    total drift:                                0.000406      0.000477     -0.000431


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -740.67178518 eV

  energy  without entropy=     -740.67178518  energy(sigma->0) =     -740.67178518
 


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


    POTLOK:  cpu time    0.8406: real time    0.8520


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


 stress matrix after NEB project (eV)
      0.38142     -0.07939     -0.07018
     -0.07939      0.44013     -0.04742
     -0.07018     -0.04742      0.34201
  FORCES: max atom, RMS     0.022642    0.009790
  FORCE total and by dimension    0.100793    0.019963
  Stress total and by dimension    0.695068    0.440129
 writing wavefunctions
     LOOP+:  cpu time  335.4968: real time  336.8325
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.425   0.460   9.895  10.780
  2        0.426   0.463   9.897  10.785
  3        0.426   0.463   9.897  10.785
  4        0.425   0.461   9.896  10.783
  5        0.426   0.462   9.896  10.783
  6        0.426   0.462   9.896  10.783
  7        0.240   6.253   4.137  10.631
  8        0.237   6.251   4.135  10.623
  9        0.643   0.047   0.000   0.690
 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   0.688
 13        0.641   0.047   0.000   0.688
 14        0.641   0.047   0.000   0.689
 15        0.643   0.047   0.000   0.690
 16        0.642   0.047   0.000   0.689
 17        0.642   0.047   0.000   0.689
 18        0.643   0.047   0.000   0.690
 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   0.690
 22        0.642   0.047   0.000   0.689
 23        0.641   0.047   0.000   0.689
 24        0.641   0.047   0.000   0.689
 25        0.641   0.047   0.000   0.688
 26        0.641   0.047   0.000   0.689
 27        0.643   0.047   0.000   0.690
 28        0.642   0.047   0.000   0.689
 29        0.642   0.047   0.000   0.689
 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        0.871   1.771   0.000   2.642
 34        0.871   1.771   0.000   2.642
 35        0.872   1.770   0.000   2.642
 36        0.872   1.770   0.000   2.642
 37        0.872   1.770   0.000   2.642
 38        0.872   1.770   0.000   2.642
 39        0.871   1.770   0.000   2.641
 40        0.871   1.772   0.000   2.643
 41        0.871   1.772   0.000   2.643
 42        0.871   1.770   0.000   2.642
 43        0.872   1.770   0.000   2.642
 44        0.872   1.770   0.000   2.642
 45        0.871   1.770   0.000   2.641
 46        0.871   1.770   0.000   2.641
 47        0.872   1.770   0.000   2.641
 48        0.872   1.770   0.000   2.641
 49        0.872   1.770   0.000   2.642
 50        0.872   1.770   0.000   2.641
 51        0.871   1.770   0.000   2.641
 52        0.871   1.770   0.000   2.641
 53        0.871   1.770   0.000   2.641
 54        0.871   1.770   0.000   2.641
 55        0.872   1.770   0.000   2.642
 56        0.872   1.770   0.000   2.641
 57        0.861   1.700   0.000   2.560
 58        0.866   1.777   0.000   2.644
 59        0.863   1.694   0.000   2.556
 60        0.867   1.772   0.000   2.639
 61        0.863   1.693   0.000   2.556
 62        0.867   1.772   0.000   2.639
 63        0.860   1.701   0.000   2.561
 64        0.866   1.779   0.000   2.645
 65        0.860   1.701   0.000   2.561
 66        0.866   1.779   0.000   2.645
 67        0.863   1.693   0.000   2.556
 68        0.867   1.772   0.000   2.639
 69        0.860   1.700   0.000   2.560
 70        0.866   1.776   0.000   2.642
 71        0.863   1.693   0.000   2.556
 72        0.867   1.771   0.000   2.638
 73        0.863   1.693   0.000   2.556
 74        0.867   1.772   0.000   2.639
 75        0.860   1.700   0.000   2.560
 76        0.866   1.777   0.000   2.643
 77        0.860   1.700   0.000   2.560
 78        0.866   1.777   0.000   2.643
 79        0.863   1.693   0.000   2.556
 80        0.867   1.772   0.000   2.639
 81        1.549   3.467   0.000   5.015
 82        1.549   3.467   0.000   5.015
 83        1.566   3.585   0.000   5.152
 84        1.568   3.566   0.000   5.134
 85        1.567   3.577   0.000   5.144
 86        1.567   3.577   0.000   5.144
 87        1.567   3.576   0.000   5.143
 88        1.567   3.577   0.000   5.144
 89        1.566   3.585   0.000   5.151
 90        1.568   3.567   0.000   5.134
 91        1.568   3.567   0.000   5.134
 92        1.566   3.585   0.000   5.151
 93        1.567   3.576   0.000   5.143
 94        1.567   3.577   0.000   5.144
 95        1.566   3.585   0.000   5.150
 96        1.568   3.566   0.000   5.134
 97        1.567   3.577   0.000   5.143
 98        1.567   3.577   0.000   5.143
 99        1.567   3.577   0.000   5.143
100        1.567   3.577   0.000   5.144
101        1.566   3.585   0.000   5.150
102        1.568   3.566   0.000   5.134
103        1.568   3.566   0.000   5.134
104        1.566   3.585   0.000   5.150
105        1.567   3.577   0.000   5.143
106        1.567   3.577   0.000   5.144
------------------------------------------------
tot      100.785 193.308  67.648 361.741
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.001  -0.002  -0.002  -0.005
  2       -0.001  -0.002  -0.002  -0.005
  3       -0.001  -0.002  -0.002  -0.005
  4        0.001   0.002   0.002   0.005
  5        0.001   0.002   0.002   0.005
  6        0.001   0.002   0.002   0.005
  7       -0.022  -0.046  -3.230  -3.299
  8        0.020   0.046   3.235   3.301
  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       -0.001  -0.009   0.000  -0.009
 34       -0.001  -0.008   0.000  -0.009
 35       -0.000  -0.000   0.000  -0.000
 36       -0.000  -0.000   0.000  -0.000
 37       -0.000  -0.000   0.000  -0.000
 38       -0.000  -0.000   0.000  -0.000
 39       -0.001  -0.011   0.000  -0.012
 40       -0.001  -0.010   0.000  -0.011
 41       -0.001  -0.010   0.000  -0.011
 42       -0.001  -0.011   0.000  -0.012
 43       -0.000  -0.000   0.000  -0.000
 44       -0.000  -0.000   0.000  -0.000
 45        0.001   0.010   0.000   0.010
 46        0.001   0.009   0.000   0.010
 47        0.000   0.000   0.000   0.000
 48        0.000   0.000   0.000   0.000
 49        0.000   0.000   0.000   0.000
 50        0.000   0.000   0.000   0.000
 51        0.001   0.010   0.000   0.011
 52        0.001   0.010   0.000   0.011
 53        0.001   0.010   0.000   0.011
 54        0.001   0.010   0.000   0.011
 55        0.000   0.000   0.000   0.000
 56        0.000   0.000   0.000   0.000
 57       -0.004  -0.031   0.000  -0.035
 58        0.001   0.013   0.000   0.013
 59       -0.000  -0.000   0.000  -0.000
 60        0.000   0.000   0.000   0.000
 61       -0.000  -0.000   0.000  -0.000
 62        0.000   0.000   0.000   0.000
 63       -0.005  -0.040   0.000  -0.045
 64        0.001   0.014   0.000   0.015
 65       -0.005  -0.040   0.000  -0.045
 66        0.001   0.014   0.000   0.015
 67       -0.000  -0.000   0.000  -0.000
 68        0.000   0.000   0.000   0.000
 69        0.004   0.037   0.000   0.041
 70       -0.001  -0.012   0.000  -0.013
 71        0.000   0.000   0.000   0.000
 72       -0.000  -0.000   0.000  -0.000
 73        0.000   0.000   0.000   0.000
 74       -0.000  -0.000   0.000  -0.000
 75        0.004   0.037   0.000   0.041
 76       -0.001  -0.015   0.000  -0.016
 77        0.004   0.037   0.000   0.041
 78       -0.001  -0.015   0.000  -0.016
 79        0.000   0.000   0.000   0.000
 80       -0.000  -0.000   0.000  -0.000
 81        0.001  -0.009   0.000  -0.008
 82       -0.001   0.008   0.000   0.007
 83       -0.003   0.011   0.000   0.008
 84       -0.000  -0.015   0.000  -0.015
 85       -0.000  -0.000   0.000  -0.000
 86       -0.000  -0.000   0.000  -0.000
 87       -0.000   0.000   0.000  -0.000
 88       -0.000  -0.000   0.000  -0.000
 89       -0.002   0.025   0.000   0.024
 90       -0.000  -0.019   0.000  -0.020
 91       -0.000  -0.019   0.000  -0.020
 92       -0.002   0.025   0.000   0.023
 93       -0.000   0.000   0.000  -0.000
 94       -0.000  -0.000   0.000  -0.000
 95        0.002  -0.019   0.000  -0.017
 96        0.000   0.018   0.000   0.019
 97        0.000   0.000   0.000   0.000
 98        0.000   0.000   0.000   0.000
 99        0.000   0.000   0.000   0.000
100        0.000   0.000   0.000   0.000
101        0.002  -0.021   0.000  -0.019
102        0.000   0.018   0.000   0.018
103        0.000   0.018   0.000   0.018
104        0.002  -0.021   0.000  -0.019
105        0.000   0.000   0.000   0.000
106        0.000   0.000   0.000   0.000
------------------------------------------------
tot       -0.002  -0.001   0.004   0.001
 

 total amount of memory used by VASP on root node   450410. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      89099. kBytes
   fftplans  :      15969. kBytes
   grid      :      46623. kBytes
   one-center:        342. kBytes
   wavefun   :     268377. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      500.020
                            User time (sec):      492.912
                          System time (sec):        7.108
                         Elapsed time (sec):      504.069
  
                   Maximum memory used (kb):      663456.
                   Average memory used (kb):           0.
  
                          Minor page faults:       136374
                          Major page faults:            6
                 Voluntary context switches:        26775
