 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.09.03  13:15:44
 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 direct lattice
  velocities in cartesian coordinates
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

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

 CHAIN: initializing optimizer
 
 OPT: Using VASP Dynamics algorithm
 CHAIN: Read ICHAIN            0
 
 POSCAR: Zn Cr  H  C  O                          
  positions in direct lattice
  velocities in cartesian coordinates
 


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


 ion  position               nearest neighbor table
   1  0.289  0.123  0.295-  85 1.94  94 1.97  88 1.98  82 1.99
   2  0.289  0.295  0.122-  86 1.96  92 1.96  89 1.97  82 1.99
   3  0.289  0.296  0.295-  91 1.95  87 1.96  95 1.98  82 2.00
   4  0.707  0.880  0.707-  97 1.96 100 1.98 106 1.98  83 2.01
   5  0.704  0.706  0.707- 101 1.96 104 1.97  98 1.97  83 2.00
   6  0.703  0.706  0.883-  99 1.96 107 1.96 103 1.97  83 2.00
   7  0.110  0.313  0.292- 108 1.85  82 1.93  93 1.99  90 1.99  84 2.03
   8  0.882  0.702  0.709-  83 1.95 102 1.96 105 1.97  96 2.09
   9  0.925  0.175  0.452-  34 1.09
  10  0.159  0.942  0.449-  35 1.09
  11  0.447  0.453  0.933-  36 1.09
  12  0.449  0.452  0.165-  37 1.09
  13  0.450  0.933  0.166-  38 1.09
  14  0.451  0.165  0.933-  39 1.09
  15  0.938  0.409  0.490-  40 1.09
  16  0.162  0.456  0.454-  41 1.09
  17  0.160  0.457  0.932-  42 1.09
  18  0.933  0.413  0.166-  43 1.09
  19  0.453  0.932  0.450-  44 1.09
  20  0.451  0.165  0.451-  45 1.09
  21  0.063  0.846  0.545-  46 1.09
  22  0.829  0.079  0.548-  47 1.09
  23  0.542  0.551  0.836-  48 1.09
  24  0.544  0.549  0.069-  49 1.09
  25  0.546  0.069  0.549-  50 1.09
  26  0.548  0.836  0.547-  51 1.09
  27  0.058  0.562  0.842-  52 1.09
  28  0.832  0.519  0.076-  53 1.09
  29  0.835  0.517  0.573-  54 1.09
  30  0.060  0.563  0.538-  55 1.09
  31  0.546  0.069  0.837-  56 1.09
  32  0.545  0.836  0.070-  57 1.09
  33  0.104  0.464  0.185- 108 0.97
  34  0.954  0.103  0.473-   9 1.09  47 1.39  59 1.40
  35  0.086  0.971  0.471-  10 1.09  46 1.39  59 1.41
  36  0.469  0.475  0.962-  11 1.09  48 1.39  61 1.40
  37  0.470  0.474  0.093-  12 1.09  49 1.39  61 1.40
  38  0.471  0.962  0.094-  13 1.09  57 1.39  63 1.40
  39  0.472  0.093  0.962-  14 1.09  56 1.39  63 1.40
  40  0.964  0.443  0.501-  15 1.09  54 1.39  65 1.40
  41  0.091  0.469  0.481-  16 1.09  55 1.39  65 1.41
  42  0.088  0.470  0.963-  17 1.09  52 1.39  67 1.41
  43  0.960  0.446  0.095-  18 1.09  53 1.39  67 1.40
  44  0.474  0.961  0.472-  19 1.09  51 1.39  69 1.40
  45  0.473  0.093  0.473-  20 1.09  50 1.39  69 1.40
  46  0.033  0.918  0.524-  21 1.09  35 1.39  71 1.40
  47  0.901  0.049  0.526-  22 1.09  34 1.39  71 1.41
  48  0.522  0.529  0.908-  23 1.09  36 1.39  73 1.40
  49  0.522  0.528  0.040-  24 1.09  37 1.39  73 1.40
  50  0.525  0.039  0.527-  25 1.09  45 1.39  75 1.40
  51  0.526  0.908  0.526-  26 1.09  44 1.39  75 1.40
  52  0.032  0.529  0.913-  27 1.09  42 1.39  77 1.41
  53  0.904  0.504  0.045-  28 1.09  43 1.39  77 1.41
  54  0.907  0.503  0.548-  29 1.09  40 1.39  79 1.41
  55  0.034  0.529  0.528-  30 1.09  41 1.39  79 1.41
  56  0.525  0.040  0.909-  31 1.09  39 1.39  81 1.40
  57  0.524  0.908  0.040-  32 1.09  38 1.39  81 1.40
  58  0.107  0.120  0.387-  84 1.28  85 1.28  59 1.50
  59  0.048  0.064  0.445-  34 1.40  35 1.41  58 1.50
  60  0.386  0.389  0.112-  87 1.28  86 1.28  61 1.50
  61  0.443  0.447  0.055-  37 1.40  36 1.40  60 1.50
  62  0.387  0.112  0.113-  88 1.28  89 1.28  63 1.50
  63  0.445  0.055  0.055-  38 1.40  39 1.40  62 1.50
  64  0.118  0.366  0.413-  91 1.28  90 1.29  65 1.49
  65  0.056  0.425  0.468-  40 1.40  41 1.41  64 1.49
  66  0.114  0.372  0.108-  92 1.28  93 1.28  67 1.49
  67  0.053  0.429  0.055-  43 1.40  42 1.41  66 1.49
  68  0.389  0.112  0.387-  95 1.28  94 1.28  69 1.50
  69  0.446  0.054  0.445-  44 1.40  45 1.40  68 1.50
  70  0.883  0.898  0.610-  96 1.27  97 1.29  71 1.50
  71  0.940  0.956  0.552-  46 1.40  47 1.41  70 1.50
  72  0.605  0.614  0.890-  98 1.28  99 1.28  73 1.50
  73  0.548  0.556  0.947-  48 1.40  49 1.40  72 1.50
  74  0.609  0.889  0.612- 100 1.28 101 1.28  75 1.50
  75  0.552  0.946  0.554-  50 1.40  51 1.40  74 1.50
  76  0.878  0.611  0.900- 103 1.28 102 1.29  77 1.49
  77  0.939  0.547  0.953-  52 1.41  53 1.41  76 1.49
  78  0.880  0.611  0.610- 104 1.28 105 1.29  79 1.49
  79  0.941  0.547  0.561-  55 1.41  54 1.41  78 1.49
  80  0.608  0.889  0.890- 106 1.28 107 1.28  81 1.50
  81  0.551  0.947  0.948-  56 1.40  57 1.40  80 1.50
  82  0.238  0.256  0.254-   7 1.93   1 1.99   2 1.99   3 2.00
  83  0.753  0.746  0.751-   8 1.95   6 2.00   5 2.00   4 2.01
  84  0.072  0.204  0.363-  58 1.28   7 2.03
  85  0.191  0.076  0.367-  58 1.28   1 1.94
  86  0.363  0.368  0.073-  60 1.28   2 1.96
  87  0.365  0.366  0.196-  60 1.28   3 1.96
  88  0.365  0.074  0.197-  62 1.28   1 1.98
  89  0.366  0.196  0.073-  62 1.28   2 1.97
  90  0.088  0.322  0.405-  64 1.29   7 1.99
  91  0.200  0.362  0.377-  64 1.28   3 1.95
  92  0.195  0.366  0.067-  66 1.28   2 1.96
  93  0.081  0.333  0.192-  66 1.28   7 1.99
  94  0.365  0.073  0.366-  68 1.28   1 1.97
  95  0.369  0.195  0.362-  68 1.28   3 1.98
  96  0.921  0.814  0.632-  70 1.27   8 2.09
  97  0.798  0.937  0.633-  70 1.29   4 1.96
  98  0.627  0.636  0.806-  72 1.28   5 1.97
  99  0.627  0.636  0.930-  72 1.28   6 1.96
 100  0.631  0.927  0.636-  74 1.28   4 1.98
 101  0.632  0.805  0.634-  74 1.28   5 1.96
 102  0.913  0.646  0.816-  76 1.29   8 1.96
 103  0.794  0.627  0.941-  76 1.28   6 1.97
 104  0.796  0.627  0.637-  78 1.28   5 1.97
 105  0.914  0.648  0.623-  78 1.29   8 1.97
 106  0.631  0.927  0.806-  80 1.28   4 1.98
 107  0.630  0.805  0.930-  80 1.28   6 1.96
 108  0.100  0.432  0.247-  33 0.97   7 1.85
 

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      4 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.250000  0.250000  0.250000      2.000000
 -0.250000  0.250000  0.250000      2.000000
  0.250000 -0.250000  0.250000      2.000000
 -0.250000 -0.250000  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.013588  0.007767  0.005514      2.000000
 -0.013588  0.023554  0.016671      2.000000
  0.013588 -0.023554  0.016518      2.000000
 -0.013588 -0.007767  0.027675      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      4   k-points in BZ     NKDIM =      4   number of bands    NBANDS=    300
   number of dos      NEDOS =    301   number of ions     NIONS =    108
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  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  25  48  27
 NGX,Y,Z   is equivalent  to a cutoff of  12.65, 12.61, 12.61 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.30, 25.21, 25.22 a.u.


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

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

 Electronic Relaxation 1
   ENCUT  =  520.0 eV  38.22 Ry    6.18 a.u.  34.21 34.33 34.32*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    150;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000   0.00000
   ROPT   =    0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.774E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  65.39 52.00  1.00 12.01 16.00
  Ionic Valenz
   ZVAL   =  12.00 12.00  1.00  4.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00  1.00
   NELECT =     475.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     0;   SIGMA  =   0.01  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     58    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.83E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      40.97       276.47
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.778059  1.470317  8.236629  0.605375
  Thomas-Fermi vector in A             =   1.880875
 
 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           62
 reciprocal scheme for non local part
 use partial core corrections
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.01


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


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

  length of vectors
    18.398700000 18.461400000 18.458300000     0.066700473  0.066396993  0.066378753


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

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.01358792  0.00776743  0.00551413       0.250
  -0.01358792  0.02355438  0.01667140       0.250
   0.01358792 -0.02355438  0.01651797       0.250
  -0.01358792 -0.00776743  0.02767525       0.250
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.25000000  0.25000000  0.25000000       0.250
  -0.25000000  0.25000000  0.25000000       0.250
   0.25000000 -0.25000000  0.25000000       0.250
  -0.25000000 -0.25000000  0.25000000       0.250
 
 position of ions in fractional coordinates (direct lattice) 
   0.28865927  0.12340505  0.29468510
   0.28915331  0.29467309  0.12175158
   0.28935259  0.29561858  0.29533511
   0.70745056  0.87982738  0.70663652
   0.70424497  0.70558885  0.70744568
   0.70291465  0.70597327  0.88314243
   0.11023054  0.31339282  0.29178157
   0.88235833  0.70157148  0.70850243
   0.92451480  0.17494403  0.45238493
   0.15880519  0.94199458  0.44897801
   0.44741290  0.45299122  0.93272052
   0.44875847  0.45170342  0.16541789
   0.44968824  0.93267889  0.16592507
   0.45117027  0.16520456  0.93299859
   0.93784248  0.40907949  0.49027383
   0.16232886  0.45553179  0.45413932
   0.15953330  0.45678840  0.93217933
   0.93337630  0.41326992  0.16641351
   0.45277525  0.93180458  0.44995988
   0.45103947  0.16471819  0.45125863
   0.06296753  0.84576563  0.54473256
   0.82853309  0.07858284  0.54831289
   0.54249127  0.55054380  0.83636990
   0.54375021  0.54932900  0.06908275
   0.54583371  0.06863089  0.54900770
   0.54783238  0.83575695  0.54736167
   0.05844479  0.56161883  0.84183657
   0.83198494  0.51858913  0.07604419
   0.83502496  0.51732236  0.57342842
   0.06002780  0.56291613  0.53784771
   0.54636744  0.06880956  0.83688055
   0.54491848  0.83633166  0.06981601
   0.10419669  0.46436182  0.18480258
   0.95432444  0.10281680  0.47286293
   0.08638639  0.97126847  0.47109441
   0.46888285  0.47450539  0.96182481
   0.46964318  0.47380240  0.09333610
   0.47117936  0.96189872  0.09383661
   0.47204934  0.09312097  0.96233865
   0.96400478  0.44268335  0.50146324
   0.09061742  0.46894331  0.48125402
   0.08777212  0.47038960  0.96295234
   0.96018364  0.44581905  0.09528219
   0.47356113  0.96116543  0.47188222
   0.47258898  0.09261332  0.47266432
   0.03315643  0.91786097  0.52426714
   0.90098175  0.04924015  0.52617792
   0.52151415  0.52856202  0.90845633
   0.52223065  0.52787179  0.03997432
   0.52518490  0.03928671  0.52692928
   0.52626303  0.90785974  0.52601966
   0.03154417  0.52873659  0.91283720
   0.90383433  0.50441936  0.04512843
   0.90686747  0.50294167  0.54750398
   0.03370944  0.52877888  0.52754292
   0.52489182  0.03961140  0.90897200
   0.52405338  0.90841423  0.04046351
   0.10707547  0.11975012  0.38738076
   0.04758436  0.06427673  0.44478666
   0.38565667  0.38906385  0.11212185
   0.44258905  0.44687174  0.05457015
   0.38748012  0.11248227  0.11259012
   0.44473340  0.05471752  0.05520212
   0.11844953  0.36557069  0.41310647
   0.05638319  0.42541058  0.46758813
   0.11352583  0.37153176  0.10834048
   0.05264623  0.42879775  0.05482045
   0.38927924  0.11162253  0.38663977
   0.44632082  0.05399117  0.44472890
   0.88310892  0.89813162  0.60951066
   0.93985916  0.95624031  0.55238918
   0.60502219  0.61378740  0.88994971
   0.54840044  0.55566394  0.94722325
   0.60932127  0.88868695  0.61229356
   0.55249208  0.94645279  0.55401495
   0.87820774  0.61074437  0.90043033
   0.93886243  0.54696267  0.95347111
   0.87992135  0.61110632  0.61011413
   0.94112926  0.54670321  0.56090750
   0.60833391  0.88885896  0.89036396
   0.55132770  0.94679417  0.94760534
   0.23807061  0.25552950  0.25387237
   0.75257753  0.74638102  0.75081699
   0.07204587  0.20415134  0.36294044
   0.19094019  0.07645205  0.36681340
   0.36255835  0.36755410  0.07281600
   0.36481711  0.36565461  0.19585360
   0.36459851  0.07382196  0.19656174
   0.36575763  0.19639540  0.07305999
   0.08775901  0.32187834  0.40508004
   0.19975214  0.36181444  0.37694076
   0.19541553  0.36638402  0.06730789
   0.08091752  0.33298184  0.19194709
   0.36524707  0.07263192  0.36565951
   0.36899648  0.19537105  0.36241206
   0.92124286  0.81420455  0.63172910
   0.79818021  0.93739831  0.63273457
   0.62731639  0.63618799  0.80607832
   0.62666817  0.63639369  0.92952474
   0.63105849  0.92729403  0.63590553
   0.63173945  0.80483329  0.63389374
   0.91330650  0.64591485  0.81630495
   0.79420747  0.62722225  0.94096226
   0.79605112  0.62671142  0.63748224
   0.91430163  0.64756286  0.62324320
   0.63104111  0.92733136  0.80639908
   0.62985062  0.80501801  0.93034110
   0.10045256  0.43178608  0.24666436
 
 position of ions in cartesian coordinates  (Angst):
   9.18402093  3.52960248  4.43944923
   9.18004073  5.34834209  1.83419510
  10.79979871  6.28214207  4.44924156
  27.71836251 17.78490438 10.64552264
  26.05109482 15.00776185 10.65771275
  27.65707489 15.94378973 13.30459514
   7.63610879  6.54707054  4.39570729
  29.30067958 14.94922410 10.67363269
  22.82112290  5.18697651  6.81520684
  15.81467247 17.41361777  6.76388140
  21.06924993 12.16775324 14.05149205
  13.97710655  8.08617535  2.49203069
  18.45918182 15.76682440  2.49967142
  18.47219807  7.57519479 14.05568130
  25.58840226  9.12508606  7.38600546
  11.41613691  9.67537368  6.84163681
  15.80284104 12.22550459 14.04333902
  22.54625479  7.47791847  2.50702974
  21.13793547 17.25614824  6.77867339
  14.00453513  5.01777725  6.79823905
  14.04566985 16.38427420  8.20642954
  21.04984940  4.15643976  8.26036748
  22.83103789 13.21507155 12.59996414
  15.73812074  9.13474092  1.04073589
  15.76269366  4.00125095  8.27083488
  22.89808308 16.23841725  8.24603727
  14.07853431 13.42079863 12.68231973
  20.82066286  8.68087458  1.14561044
  25.47045470 11.29310506  8.63873454
  11.30485796 11.83261871  8.10270895
  18.43977404  5.52769692 12.60765706
  18.42789229 13.72013678  1.05178242
   7.93449939  8.39084064  2.78406229
  22.89033712  4.14396838  7.12370916
  14.95851924 17.99797927  7.09706634
  21.93327409 12.66522791 14.48995007
  13.89883792  8.05744884  1.40611415
  18.45804305 15.85173513  1.41365427
  18.45956542  6.57978629 14.49769104
  26.48498634  9.72073625  7.55457455
  10.47218280 10.03297326  7.25012148
  14.89360534 12.60549392 14.50693639
  22.68266429  7.62104150  1.43543213
  21.99563648 17.84087080  7.10893469
  13.93057092  3.98003568  7.12071710
  13.97624975 17.42684001  7.89811680
  21.90574215  3.57088165  7.92690282
  22.90873598 13.24569349 13.68595053
  14.87367365  8.63815351  0.60221563
  14.90622399  3.41596838  7.93822202
  22.97225268 17.27646254  7.92451858
  13.93610964 13.27166644 13.75194871
  21.72492707  8.29105353  0.67986255
  26.41885441 10.92633395  8.24818125
  10.40864754 11.23313579  7.94746662
  18.44142655  5.44314814 13.69371926
  18.44065731 14.71546299  0.60958521
   6.66755125  3.96185795  5.83591506
   5.59012459  3.38014454  6.70073840
  11.74173140  6.80416559  1.68912262
  12.79237921  7.42237372  0.82210270
   9.21476803  2.39148398  1.69617709
   9.20108578  1.16563560  0.83162327
   9.39462001  8.02212581  6.22347445
   9.31208013  9.26571837  7.04424405
   6.53728155  6.50428199  1.63215599
   5.45264885  7.13517750  0.82587341
  11.77750206  3.82819286  5.82475191
  12.83044021  3.21564716  6.69986824
  30.22063817 17.56305320  9.18231558
  31.27470823 18.18834018  8.32177705
  25.06413861 14.50822551 13.40714727
  24.01370374 13.88350767 14.26997670
  25.12148603 17.42701373  9.22424016
  24.07194817 18.04070329  8.34626936
  30.15922535 14.51511828 13.56503846
  31.17485956 13.77767395 14.36410107
  27.50588201 12.98437085  9.19140698
  27.57915636 11.69585271  8.45010608
  27.67975123 18.90147303 13.41338795
  27.69820215 20.12926658 14.27573277
   9.10058482  5.42274206  3.82460295
  27.72023611 15.88848685 11.31110424
   6.57942859  5.17982894  5.46772014
   7.61858645  3.16182238  5.52606643
  10.75332535  6.25276871  1.09697751
  11.91655472  6.87363456  2.95054662
   9.21281221  2.21876472  2.96121471
   9.22722620  3.52179927  1.10065332
   8.35045617  7.28217033  6.10255570
  10.52076706  7.77075318  5.67863574
   7.61626096  6.20493820  1.01399751
   6.35401118  6.33139316  2.89169467
  10.77949625  3.09473340  5.50868298
  11.95661794  5.03686980  5.45975998
  30.34970005 16.34089183  9.51703778
  29.23724116 18.31279462  9.53218522
  24.90543209 14.42191615 12.14361960
  26.03848456 15.07855151 14.00334753
  26.09807988 18.16827939  9.57995606
  24.95635416 16.20275193  9.54964822
  30.35217427 14.63131443 12.29768440
  29.14184708 14.99267899 14.17565441
  26.36091017 13.37832822  9.60370928
  28.59808072 13.63582498  9.38919723
  27.67681777 19.07122830 12.14845187
  27.66831557 17.77467591 14.01564601
   8.13634364  8.19823292  3.71601374
 


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


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

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

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

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

 parallel 3D FFT for wavefunctions:
    minimum data exchange during FFTs selected (reduces bandwidth)
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 total amount of memory used by VASP on root node   286973. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      55111. kBytes
   fftplans  :      15967. kBytes
   grid      :      46623. kBytes
   one-center:        342. kBytes
   wavefun   :     138930. kBytes
 
     INWAV:  cpu time   18.2084: real time   18.2538
 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    0.0058: real time    0.0058


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


    POTLOK:  cpu time    0.7591: real time    0.7595
    SETDIJ:  cpu time    0.0278: real time    0.0279
    TRIAL :  cpu time   24.2396: real time   24.3302
    CORREC:  cpu time    8.8611: real time    8.8821
    CHARGE:  cpu time    2.5555: real time    2.5584
    --------------------------------------------
      LOOP:  cpu time   36.4995: real time   36.6145

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7466275E+03  (-0.2876304E-05)
 number of electron     474.9999999 magnetization       1.0000000
 augmentation part       83.1406994 magnetization       0.3862045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       283.14986336
  Ewald energy   TEWEN  =     33836.16069619
  -Hartree energ DENC   =    -62521.79508514
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1946.61825326
  PAW double counting   =     46130.24757341   -47389.96150291
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5868.84765965
  atomic energy  EATOM  =     32837.80038459
  ---------------------------------------------------
  free energy    TOTEN  =      -746.62747690 eV

  energy without entropy =     -746.62747690  energy(sigma->0) =     -746.62747690


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




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


    POTLOK:  cpu time    0.7481: real time    0.7484
    SETDIJ:  cpu time    0.0267: real time    0.0267
    TRIAL :  cpu time   24.0290: real time   24.0639
    CORREC:  cpu time    8.8617: real time    8.8711
    CHARGE:  cpu time    2.5597: real time    2.5614
    --------------------------------------------
      LOOP:  cpu time   36.2262: real time   36.2727

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2803485E-05  (-0.1692793E-05)
 number of electron     474.9999999 magnetization       1.0000000
 augmentation part       83.1409079 magnetization       0.3862393

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       283.14986336
  Ewald energy   TEWEN  =     33836.16069619
  -Hartree energ DENC   =    -62521.68595369
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1946.61529526
  PAW double counting   =     46130.31435214   -47390.00959581
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5868.97252173
  atomic energy  EATOM  =     32837.80038459
  ---------------------------------------------------
  free energy    TOTEN  =      -746.62747970 eV

  energy without entropy =     -746.62747970  energy(sigma->0) =     -746.62747970


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




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


    POTLOK:  cpu time    0.7510: real time    0.7516
    SETDIJ:  cpu time    0.0262: real time    0.0262
    TRIAL :  cpu time   24.0911: real time   24.1494
    CORREC:  cpu time    8.8716: real time    8.8909
    CHARGE:  cpu time    2.5570: real time    2.5588
    --------------------------------------------
      LOOP:  cpu time   36.2979: real time   36.3779

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1665743E-05  (-0.3440000E-06)
 number of electron     474.9999999 magnetization       1.0000000
 augmentation part       83.1409384 magnetization       0.3862272

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       283.14986336
  Ewald energy   TEWEN  =     33836.16069619
  -Hartree energ DENC   =    -62521.69804443
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1946.61568888
  PAW double counting   =     46130.54965336   -47390.25178483
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5868.95393848
  atomic energy  EATOM  =     32837.80038459
  ---------------------------------------------------
  free energy    TOTEN  =      -746.62748137 eV

  energy without entropy =     -746.62748137  energy(sigma->0) =     -746.62748137


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




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


    POTLOK:  cpu time    0.8400: real time    0.8404
    SETDIJ:  cpu time    0.0268: real time    0.0268
    TRIAL :  cpu time   24.2274: real time   24.2462
    CORREC:  cpu time   11.8775: real time   11.9126
    CHARGE:  cpu time    2.8705: real time    2.8718
    --------------------------------------------
      LOOP:  cpu time   39.8433: real time   39.8988

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3494351E-06  (-0.1213356E-06)
 number of electron     474.9999999 magnetization       1.0000000
 augmentation part       83.1409037 magnetization       0.3862155

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       283.14986336
  Ewald energy   TEWEN  =     33836.16069619
  -Hartree energ DENC   =    -62521.70794993
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1946.61604071
  PAW double counting   =     46130.61939453   -47390.32418032
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5868.94173085
  atomic energy  EATOM  =     32837.80038459
  ---------------------------------------------------
  free energy    TOTEN  =      -746.62748172 eV

  energy without entropy =     -746.62748172  energy(sigma->0) =     -746.62748172


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


  average scaling for gradient   0.8926


 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 -41.7573       2 -41.8124       3 -41.7250       4 -41.8056       5 -41.7923
       6 -41.8026       7 -79.8194       8 -78.7822       9 -40.8518      10 -40.7731
      11 -40.8934      12 -40.8781      13 -40.8997      14 -40.9020      15 -40.8677
      16 -40.8203      17 -40.9650      18 -41.0048      19 -40.8700      20 -40.8643
      21 -40.8334      22 -40.7991      23 -40.8912      24 -40.8859      25 -40.8752
      26 -40.8649      27 -41.0310      28 -40.9505      29 -40.8570      30 -40.9324
      31 -40.8997      32 -40.8907      33 -42.5685      34 -57.7192      35 -57.6659
      36 -57.7795      37 -57.7711      38 -57.7958      39 -57.7979      40 -57.7558
      41 -57.7210      42 -57.8642      43 -57.8939      44 -57.7630      45 -57.7628
      46 -57.6867      47 -57.6959      48 -57.7797      49 -57.7744      50 -57.7688
      51 -57.7625      52 -57.8807      53 -57.8591      54 -57.7516      55 -57.7673
      56 -57.7968      57 -57.7910      58 -60.5827      59 -58.0003      60 -60.7168
      61 -58.0885      62 -60.7412      63 -58.1229      64 -60.5839      65 -58.0336
      66 -60.7881      67 -58.1920      68 -60.6853      69 -58.0844      70 -60.5087
      71 -58.0000      72 -60.7243      73 -58.0913      74 -60.7207      75 -58.0877
      76 -60.7107      77 -58.2081      78 -60.6783      79 -58.1043      80 -60.7379
      81 -58.1168      82 -79.1859      83 -79.1677      84 -79.3264      85 -79.3208
      86 -79.4670      87 -79.4545      88 -79.4701      89 -79.4783      90 -79.3299
      91 -79.3650      92 -79.5473      93 -79.5932      94 -79.4273      95 -79.4018
      96 -79.2148      97 -79.2914      98 -79.4620      99 -79.4629     100 -79.4437
     101 -79.4553     102 -79.7278     103 -79.4812     104 -79.4530     105 -79.6678
     106 -79.4567     107 -79.4714     108 -78.0986
 
 
 
 E-fermi :  -2.4341     XC(G=0):  -3.0300     alpha+bet : -1.9567


 spin component 1

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -47.0970      1.00000
      2     -46.9640      1.00000
      3     -46.6429      1.00000
      4     -44.8711      1.00000
      5     -44.6929      1.00000
      6     -44.5018      1.00000
      7     -26.0026      1.00000
      8     -25.9864      1.00000
      9     -25.9424      1.00000
     10     -25.9202      1.00000
     11     -25.9133      1.00000
     12     -25.8981      1.00000
     13     -25.8939      1.00000
     14     -25.8795      1.00000
     15     -25.8589      1.00000
     16     -25.7808      1.00000
     17     -25.7319      1.00000
     18     -25.6937      1.00000
     19     -23.7391      1.00000
     20     -23.7240      1.00000
     21     -23.7037      1.00000
     22     -23.6973      1.00000
     23     -23.6849      1.00000
     24     -23.6833      1.00000
     25     -23.6542      1.00000
     26     -23.6452      1.00000
     27     -23.6254      1.00000
     28     -23.5290      1.00000
     29     -23.4869      1.00000
     30     -23.4238      1.00000
     31     -22.1303      1.00000
     32     -22.1168      1.00000
     33     -21.8742      1.00000
     34     -20.4174      1.00000
     35     -20.3376      1.00000
     36     -20.3359      1.00000
     37     -20.3083      1.00000
     38     -20.2899      1.00000
     39     -20.2239      1.00000
     40     -18.1283      1.00000
     41     -18.0215      1.00000
     42     -18.0144      1.00000
     43     -17.9958      1.00000
     44     -17.9858      1.00000
     45     -17.8980      1.00000
     46     -17.5053      1.00000
     47     -17.4192      1.00000
     48     -17.4186      1.00000
     49     -17.3894      1.00000
     50     -17.3773      1.00000
     51     -17.3138      1.00000
     52     -15.4469      1.00000
     53     -15.3530      1.00000
     54     -15.3141      1.00000
     55     -15.2921      1.00000
     56     -15.2660      1.00000
     57     -15.1630      1.00000
     58     -13.9897      1.00000
     59     -13.9183      1.00000
     60     -13.9135      1.00000
     61     -13.8861      1.00000
     62     -13.8639      1.00000
     63     -13.8009      1.00000
     64     -13.5339      1.00000
     65     -13.4096      1.00000
     66     -13.3674      1.00000
     67     -13.3217      1.00000
     68     -13.2397      1.00000
     69     -13.1538      1.00000
     70     -12.6947      1.00000
     71     -12.6379      1.00000
     72     -12.6112      1.00000
     73     -12.5811      1.00000
     74     -12.5330      1.00000
     75     -12.4739      1.00000
     76     -11.8290      1.00000
     77     -11.7937      1.00000
     78     -11.7561      1.00000
     79     -11.7339      1.00000
     80     -11.7012      1.00000
     81     -11.6985      1.00000
     82     -11.6606      1.00000
     83     -11.6181      1.00000
     84     -11.5980      1.00000
     85     -11.5331      1.00000
     86     -11.5151      1.00000
     87     -11.4481      1.00000
     88     -11.4332      1.00000
     89     -11.3556      1.00000
     90     -11.3295      1.00000
     91     -11.2467      1.00000
     92     -11.0637      1.00000
     93     -10.9608      1.00000
     94     -10.8541      1.00000
     95     -10.7928      1.00000
     96     -10.7848      1.00000
     97     -10.7545      1.00000
     98     -10.7247      1.00000
     99     -10.5942      1.00000
    100     -10.3079      1.00000
    101     -10.1631      1.00000
    102     -10.1335      1.00000
    103     -10.1151      1.00000
    104     -10.1130      1.00000
    105     -10.0838      1.00000
    106     -10.0749      1.00000
    107     -10.0538      1.00000
    108     -10.0297      1.00000
    109     -10.0174      1.00000
    110      -9.9542      1.00000
    111      -9.9238      1.00000
    112      -9.8933      1.00000
    113      -9.8682      1.00000
    114      -9.8357      1.00000
    115      -9.8283      1.00000
    116      -9.8158      1.00000
    117      -9.7979      1.00000
    118      -9.7840      1.00000
    119      -9.7730      1.00000
    120      -9.7564      1.00000
    121      -9.7413      1.00000
    122      -9.7355      1.00000
    123      -9.7200      1.00000
    124      -9.6983      1.00000
    125      -9.6860      1.00000
    126      -9.6612      1.00000
    127      -9.6299      1.00000
    128      -9.5876      1.00000
    129      -9.5040      1.00000
    130      -9.4207      1.00000
    131      -9.3958      1.00000
    132      -9.3327      1.00000
    133      -9.3102      1.00000
    134      -9.2371      1.00000
    135      -9.2207      1.00000
    136      -9.2104      1.00000
    137      -9.1892      1.00000
    138      -9.1827      1.00000
    139      -9.1659      1.00000
    140      -9.1305      1.00000
    141      -9.1207      1.00000
    142      -9.1116      1.00000
    143      -9.1076      1.00000
    144      -9.0817      1.00000
    145      -9.0670      1.00000
    146      -9.0452      1.00000
    147      -9.0141      1.00000
    148      -8.9356      1.00000
    149      -8.8824      1.00000
    150      -8.8309      1.00000
    151      -8.8072      1.00000
    152      -8.7769      1.00000
    153      -8.7548      1.00000
    154      -8.7326      1.00000
    155      -8.5034      1.00000
    156      -8.4857      1.00000
    157      -8.4739      1.00000
    158      -8.4306      1.00000
    159      -8.3994      1.00000
    160      -8.3780      1.00000
    161      -8.3251      1.00000
    162      -8.2849      1.00000
    163      -8.2710      1.00000
    164      -8.2406      1.00000
    165      -8.2141      1.00000
    166      -8.2043      1.00000
    167      -7.9757      1.00000
    168      -7.9191      1.00000
    169      -7.9030      1.00000
    170      -7.8782      1.00000
    171      -7.8101      1.00000
    172      -7.7902      1.00000
    173      -7.7800      1.00000
    174      -7.7223      1.00000
    175      -7.7051      1.00000
    176      -7.6714      1.00000
    177      -7.6149      1.00000
    178      -7.5782      1.00000
    179      -7.1532      1.00000
    180      -7.0634      1.00000
    181      -7.0554      1.00000
    182      -7.0307      1.00000
    183      -7.0254      1.00000
    184      -6.9661      1.00000
    185      -6.9134      1.00000
    186      -6.8498      1.00000
    187      -6.7079      1.00000
    188      -6.6620      1.00000
    189      -6.6191      1.00000
    190      -6.5972      1.00000
    191      -6.5669      1.00000
    192      -6.5068      1.00000
    193      -6.4958      1.00000
    194      -6.3118      1.00000
    195      -6.2647      1.00000
    196      -6.2514      1.00000
    197      -6.2273      1.00000
    198      -6.1312      1.00000
    199      -6.1187      1.00000
    200      -6.1154      1.00000
    201      -6.1000      1.00000
    202      -6.0384      1.00000
    203      -5.9882      1.00000
    204      -5.9120      1.00000
    205      -5.8522      1.00000
    206      -5.8309      1.00000
    207      -5.8227      1.00000
    208      -5.7787      1.00000
    209      -5.7673      1.00000
    210      -5.7551      1.00000
    211      -5.7342      1.00000
    212      -5.7055      1.00000
    213      -5.6489      1.00000
    214      -5.6319      1.00000
    215      -5.6099      1.00000
    216      -5.5944      1.00000
    217      -5.5736      1.00000
    218      -5.5575      1.00000
    219      -5.5300      1.00000
    220      -5.5141      1.00000
    221      -5.5009      1.00000
    222      -5.4309      1.00000
    223      -5.4074      1.00000
    224      -5.3996      1.00000
    225      -5.3917      1.00000
    226      -5.3856      1.00000
    227      -5.3677      1.00000
    228      -5.3225      1.00000
    229      -5.3103      1.00000
    230      -5.3050      1.00000
    231      -5.2810      1.00000
    232      -5.2644      1.00000
    233      -5.2085      1.00000
    234      -5.1487      1.00000
    235      -3.4603      1.00000
    236      -3.3465      1.00000
    237      -2.9241      1.00000
    238      -2.6153      1.00000
    239      -2.0283      0.00000
    240      -1.8276      0.00000
    241      -1.6866      0.00000
    242      -1.6741      0.00000
    243      -1.6229      0.00000
    244      -1.5794      0.00000
    245      -1.5339      0.00000
    246      -0.8547      0.00000
    247      -0.8246      0.00000
    248      -0.7450      0.00000
    249      -0.5780      0.00000
    250      -0.2802      0.00000
    251      -0.2354      0.00000
    252      -0.1584      0.00000
    253      -0.1417      0.00000
    254      -0.1274      0.00000
    255      -0.1159      0.00000
    256      -0.0839      0.00000
    257      -0.0574      0.00000
    258       0.0522      0.00000
    259       0.1363      0.00000
    260       0.1704      0.00000
    261       0.2152      0.00000
    262       0.2939      0.00000
    263       0.4313      0.00000
    264       0.6879      0.00000
    265       0.7562      0.00000
    266       0.8726      0.00000
    267       0.9335      0.00000
    268       0.9514      0.00000
    269       1.0419      0.00000
    270       1.1092      0.00000
    271       1.1991      0.00000
    272       1.3530      0.00000
    273       1.3894      0.00000
    274       1.4220      0.00000
    275       1.4897      0.00000
    276       1.5604      0.00000
    277       1.5987      0.00000
    278       1.6423      0.00000
    279       1.7129      0.00000
    280       1.7361      0.00000
    281       1.7740      0.00000
    282       1.8424      0.00000
    283       1.8540      0.00000
    284       1.9112      0.00000
    285       1.9401      0.00000
    286       1.9696      0.00000
    287       1.9850      0.00000
    288       2.0208      0.00000
    289       2.0619      0.00000
    290       2.1095      0.00000
    291       2.1295      0.00000
    292       2.1898      0.00000
    293       2.2466      0.00000
    294       2.3179      0.00000
    295       2.3441      0.00000
    296       2.6742      0.00000
    297       4.0450      0.00000
    298       4.0064      0.00000
    299       3.9854      0.00000
    300       4.1645      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -47.0970      1.00000
      2     -46.9640      1.00000
      3     -46.6429      1.00000
      4     -44.8711      1.00000
      5     -44.6929      1.00000
      6     -44.5018      1.00000
      7     -26.0026      1.00000
      8     -25.9864      1.00000
      9     -25.9424      1.00000
     10     -25.9202      1.00000
     11     -25.9133      1.00000
     12     -25.8981      1.00000
     13     -25.8939      1.00000
     14     -25.8795      1.00000
     15     -25.8589      1.00000
     16     -25.7808      1.00000
     17     -25.7319      1.00000
     18     -25.6937      1.00000
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     21     -23.7037      1.00000
     22     -23.6973      1.00000
     23     -23.6849      1.00000
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     25     -23.6542      1.00000
     26     -23.6453      1.00000
     27     -23.6254      1.00000
     28     -23.5290      1.00000
     29     -23.4869      1.00000
     30     -23.4238      1.00000
     31     -22.1303      1.00000
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     35     -20.3376      1.00000
     36     -20.3359      1.00000
     37     -20.3083      1.00000
     38     -20.2900      1.00000
     39     -20.2239      1.00000
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     44     -17.9878      1.00000
     45     -17.8982      1.00000
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 k-point     3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -47.0970      1.00000
      2     -46.9640      1.00000
      3     -46.6429      1.00000
      4     -44.8711      1.00000
      5     -44.6929      1.00000
      6     -44.5018      1.00000
      7     -26.0026      1.00000
      8     -25.9865      1.00000
      9     -25.9424      1.00000
     10     -25.9201      1.00000
     11     -25.9133      1.00000
     12     -25.8981      1.00000
     13     -25.8938      1.00000
     14     -25.8795      1.00000
     15     -25.8589      1.00000
     16     -25.7808      1.00000
     17     -25.7319      1.00000
     18     -25.6937      1.00000
     19     -23.7391      1.00000
     20     -23.7240      1.00000
     21     -23.7037      1.00000
     22     -23.6973      1.00000
     23     -23.6849      1.00000
     24     -23.6833      1.00000
     25     -23.6542      1.00000
     26     -23.6453      1.00000
     27     -23.6254      1.00000
     28     -23.5290      1.00000
     29     -23.4869      1.00000
     30     -23.4238      1.00000
     31     -22.1303      1.00000
     32     -22.1168      1.00000
     33     -21.8742      1.00000
     34     -20.4174      1.00000
     35     -20.3376      1.00000
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     37     -20.3083      1.00000
     38     -20.2900      1.00000
     39     -20.2239      1.00000
     40     -18.1281      1.00000
     41     -18.0211      1.00000
     42     -18.0141      1.00000
     43     -17.9941      1.00000
     44     -17.9884      1.00000
     45     -17.8981      1.00000
     46     -17.5053      1.00000
     47     -17.4192      1.00000
     48     -17.4186      1.00000
     49     -17.3894      1.00000
     50     -17.3774      1.00000
     51     -17.3138      1.00000
     52     -15.4417      1.00000
     53     -15.3444      1.00000
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     55     -15.2893      1.00000
     56     -15.2791      1.00000
     57     -15.1633      1.00000
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     59     -13.9199      1.00000
     60     -13.9121      1.00000
     61     -13.8873      1.00000
     62     -13.8648      1.00000
     63     -13.8012      1.00000
     64     -13.4797      1.00000
     65     -13.4328      1.00000
     66     -13.3695      1.00000
     67     -13.3283      1.00000
     68     -13.2679      1.00000
     69     -13.1535      1.00000
     70     -12.6789      1.00000
     71     -12.6350      1.00000
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     75     -12.4741      1.00000
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     77     -11.7841      1.00000
     78     -11.7651      1.00000
     79     -11.7359      1.00000
     80     -11.6979      1.00000
     81     -11.6819      1.00000
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     84     -11.6027      1.00000
     85     -11.5255      1.00000
     86     -11.4953      1.00000
     87     -11.4714      1.00000
     88     -11.4160      1.00000
     89     -11.3794      1.00000
     90     -11.3315      1.00000
     91     -11.2117      1.00000
     92     -11.0827      1.00000
     93     -10.9668      1.00000
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     95     -10.7917      1.00000
     96     -10.7841      1.00000
     97     -10.7555      1.00000
     98     -10.7248      1.00000
     99     -10.5974      1.00000
    100     -10.3082      1.00000
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    203      -5.9876      1.00000
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    205      -5.8429      1.00000
    206      -5.8228      1.00000
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    214      -5.6241      1.00000
    215      -5.6076      1.00000
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    218      -5.5603      1.00000
    219      -5.5244      1.00000
    220      -5.5182      1.00000
    221      -5.5051      1.00000
    222      -5.4342      1.00000
    223      -5.4071      1.00000
    224      -5.3990      1.00000
    225      -5.3924      1.00000
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    230      -5.3046      1.00000
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    232      -5.2632      1.00000
    233      -5.2085      1.00000
    234      -5.1489      1.00000
    235      -3.4602      1.00000
    236      -3.3464      1.00000
    237      -2.9215      1.00000
    238      -2.6152      1.00000
    239      -2.0278      0.00000
    240      -1.8506      0.00000
    241      -1.6896      0.00000
    242      -1.6623      0.00000
    243      -1.6163      0.00000
    244      -1.5915      0.00000
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    246      -0.8537      0.00000
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    248      -0.7445      0.00000
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    250      -0.2755      0.00000
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    254      -0.1272      0.00000
    255      -0.1147      0.00000
    256      -0.0800      0.00000
    257      -0.0578      0.00000
    258       0.0846      0.00000
    259       0.1438      0.00000
    260       0.1684      0.00000
    261       0.1925      0.00000
    262       0.2928      0.00000
    263       0.4179      0.00000
    264       0.6650      0.00000
    265       0.7481      0.00000
    266       0.8399      0.00000
    267       0.8694      0.00000
    268       0.9539      0.00000
    269       1.0778      0.00000
    270       1.1869      0.00000
    271       1.2543      0.00000
    272       1.3052      0.00000
    273       1.3481      0.00000
    274       1.4977      0.00000
    275       1.5428      0.00000
    276       1.5733      0.00000
    277       1.6312      0.00000
    278       1.7101      0.00000
    279       1.7336      0.00000
    280       1.7689      0.00000
    281       1.8200      0.00000
    282       1.8569      0.00000
    283       1.8603      0.00000
    284       1.8903      0.00000
    285       1.9147      0.00000
    286       1.9232      0.00000
    287       1.9668      0.00000
    288       1.9932      0.00000
    289       2.0168      0.00000
    290       2.0680      0.00000
    291       2.0827      0.00000
    292       2.1569      0.00000
    293       2.1941      0.00000
    294       2.2532      0.00000
    295       2.3176      0.00000
    296       3.0143      0.00000
    297       3.7791      0.00000
    298       3.9696      0.00000
    299       4.0293      0.00000
    300       4.1910      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -47.0970      1.00000
      2     -46.9640      1.00000
      3     -46.6429      1.00000
      4     -44.8711      1.00000
      5     -44.6929      1.00000
      6     -44.5018      1.00000
      7     -26.0026      1.00000
      8     -25.9864      1.00000
      9     -25.9424      1.00000
     10     -25.9202      1.00000
     11     -25.9133      1.00000
     12     -25.8982      1.00000
     13     -25.8938      1.00000
     14     -25.8795      1.00000
     15     -25.8589      1.00000
     16     -25.7808      1.00000
     17     -25.7319      1.00000
     18     -25.6937      1.00000
     19     -23.7391      1.00000
     20     -23.7240      1.00000
     21     -23.7037      1.00000
     22     -23.6973      1.00000
     23     -23.6849      1.00000
     24     -23.6833      1.00000
     25     -23.6542      1.00000
     26     -23.6453      1.00000
     27     -23.6254      1.00000
     28     -23.5290      1.00000
     29     -23.4869      1.00000
     30     -23.4238      1.00000
     31     -22.1303      1.00000
     32     -22.1168      1.00000
     33     -21.8742      1.00000
     34     -20.4174      1.00000
     35     -20.3376      1.00000
     36     -20.3359      1.00000
     37     -20.3084      1.00000
     38     -20.2899      1.00000
     39     -20.2239      1.00000
     40     -18.1283      1.00000
     41     -18.0206      1.00000
     42     -18.0134      1.00000
     43     -17.9975      1.00000
     44     -17.9859      1.00000
     45     -17.8982      1.00000
     46     -17.5053      1.00000
     47     -17.4192      1.00000
     48     -17.4186      1.00000
     49     -17.3894      1.00000
     50     -17.3773      1.00000
     51     -17.3138      1.00000
     52     -15.4451      1.00000
     53     -15.3337      1.00000
     54     -15.3200      1.00000
     55     -15.3053      1.00000
     56     -15.2663      1.00000
     57     -15.1666      1.00000
     58     -13.9899      1.00000
     59     -13.9191      1.00000
     60     -13.9125      1.00000
     61     -13.8876      1.00000
     62     -13.8644      1.00000
     63     -13.8018      1.00000
     64     -13.4989      1.00000
     65     -13.4046      1.00000
     66     -13.3679      1.00000
     67     -13.3458      1.00000
     68     -13.2411      1.00000
     69     -13.1745      1.00000
     70     -12.6840      1.00000
     71     -12.6253      1.00000
     72     -12.6047      1.00000
     73     -12.5969      1.00000
     74     -12.5339      1.00000
     75     -12.4764      1.00000
     76     -11.8352      1.00000
     77     -11.7972      1.00000
     78     -11.7620      1.00000
     79     -11.7333      1.00000
     80     -11.6973      1.00000
     81     -11.6713      1.00000
     82     -11.6536      1.00000
     83     -11.6342      1.00000
     84     -11.6003      1.00000
     85     -11.5285      1.00000
     86     -11.5008      1.00000
     87     -11.4824      1.00000
     88     -11.4214      1.00000
     89     -11.3666      1.00000
     90     -11.3385      1.00000
     91     -11.2055      1.00000
     92     -11.0840      1.00000
     93     -10.9669      1.00000
     94     -10.8482      1.00000
     95     -10.7923      1.00000
     96     -10.7825      1.00000
     97     -10.7554      1.00000
     98     -10.7246      1.00000
     99     -10.5974      1.00000
    100     -10.3085      1.00000
    101     -10.1633      1.00000
    102     -10.1374      1.00000
    103     -10.1189      1.00000
    104     -10.1087      1.00000
    105     -10.0821      1.00000
    106     -10.0744      1.00000
    107     -10.0504      1.00000
    108     -10.0395      1.00000
    109     -10.0165      1.00000
    110      -9.9527      1.00000
    111      -9.9211      1.00000
    112      -9.8818      1.00000
    113      -9.8750      1.00000
    114      -9.8381      1.00000
    115      -9.8218      1.00000
    116      -9.8023      1.00000
    117      -9.7939      1.00000
    118      -9.7847      1.00000
    119      -9.7814      1.00000
    120      -9.7661      1.00000
    121      -9.7598      1.00000
    122      -9.7310      1.00000
    123      -9.7156      1.00000
    124      -9.7069      1.00000
    125      -9.6815      1.00000
    126      -9.6491      1.00000
    127      -9.6237      1.00000
    128      -9.5740      1.00000
    129      -9.5254      1.00000
    130      -9.4228      1.00000
    131      -9.3960      1.00000
    132      -9.3577      1.00000
    133      -9.2963      1.00000
    134      -9.2478      1.00000
    135      -9.2243      1.00000
    136      -9.2129      1.00000
    137      -9.1886      1.00000
    138      -9.1686      1.00000
    139      -9.1582      1.00000
    140      -9.1374      1.00000
    141      -9.1226      1.00000
    142      -9.1099      1.00000
    143      -9.0894      1.00000
    144      -9.0839      1.00000
    145      -9.0661      1.00000
    146      -9.0445      1.00000
    147      -9.0163      1.00000
    148      -8.9329      1.00000
    149      -8.8644      1.00000
    150      -8.8371      1.00000
    151      -8.8026      1.00000
    152      -8.7878      1.00000
    153      -8.7557      1.00000
    154      -8.7360      1.00000
    155      -8.4962      1.00000
    156      -8.4832      1.00000
    157      -8.4637      1.00000
    158      -8.4469      1.00000
    159      -8.4022      1.00000
    160      -8.3687      1.00000
    161      -8.3221      1.00000
    162      -8.3009      1.00000
    163      -8.2742      1.00000
    164      -8.2631      1.00000
    165      -8.2209      1.00000
    166      -8.2054      1.00000
    167      -7.9668      1.00000
    168      -7.9011      1.00000
    169      -7.8798      1.00000
    170      -7.8359      1.00000
    171      -7.8243      1.00000
    172      -7.8037      1.00000
    173      -7.7850      1.00000
    174      -7.7447      1.00000
    175      -7.7106      1.00000
    176      -7.6770      1.00000
    177      -7.6057      1.00000
    178      -7.5843      1.00000
    179      -7.1531      1.00000
    180      -7.0637      1.00000
    181      -7.0497      1.00000
    182      -7.0329      1.00000
    183      -7.0281      1.00000
    184      -6.9662      1.00000
    185      -6.9121      1.00000
    186      -6.8502      1.00000
    187      -6.7065      1.00000
    188      -6.6629      1.00000
    189      -6.6207      1.00000
    190      -6.5955      1.00000
    191      -6.5675      1.00000
    192      -6.5077      1.00000
    193      -6.4943      1.00000
    194      -6.3122      1.00000
    195      -6.2636      1.00000
    196      -6.2504      1.00000
    197      -6.2297      1.00000
    198      -6.1313      1.00000
    199      -6.1184      1.00000
    200      -6.1121      1.00000
    201      -6.1032      1.00000
    202      -6.0394      1.00000
    203      -5.9876      1.00000
    204      -5.9119      1.00000
    205      -5.8492      1.00000
    206      -5.8262      1.00000
    207      -5.8122      1.00000
    208      -5.7825      1.00000
    209      -5.7759      1.00000
    210      -5.7529      1.00000
    211      -5.7449      1.00000
    212      -5.7038      1.00000
    213      -5.6445      1.00000
    214      -5.6252      1.00000
    215      -5.6109      1.00000
    216      -5.5916      1.00000
    217      -5.5720      1.00000
    218      -5.5645      1.00000
    219      -5.5359      1.00000
    220      -5.5240      1.00000
    221      -5.5048      1.00000
    222      -5.4335      1.00000
    223      -5.4053      1.00000
    224      -5.3978      1.00000
    225      -5.3898      1.00000
    226      -5.3808      1.00000
    227      -5.3658      1.00000
    228      -5.3222      1.00000
    229      -5.3099      1.00000
    230      -5.3042      1.00000
    231      -5.2807      1.00000
    232      -5.2639      1.00000
    233      -5.2082      1.00000
    234      -5.1484      1.00000
    235      -3.4602      1.00000
    236      -3.3464      1.00000
    237      -2.9217      1.00000
    238      -2.6151      1.00000
    239      -2.0293      0.00000
    240      -1.8505      0.00000
    241      -1.6824      0.00000
    242      -1.6614      0.00000
    243      -1.6172      0.00000
    244      -1.5951      0.00000
    245      -1.5154      0.00000
    246      -0.8534      0.00000
    247      -0.8368      0.00000
    248      -0.7444      0.00000
    249      -0.5781      0.00000
    250      -0.2758      0.00000
    251      -0.2359      0.00000
    252      -0.1584      0.00000
    253      -0.1395      0.00000
    254      -0.1283      0.00000
    255      -0.1142      0.00000
    256      -0.0789      0.00000
    257      -0.0578      0.00000
    258       0.0855      0.00000
    259       0.1401      0.00000
    260       0.1659      0.00000
    261       0.1918      0.00000
    262       0.3073      0.00000
    263       0.4063      0.00000
    264       0.6858      0.00000
    265       0.7488      0.00000
    266       0.7948      0.00000
    267       0.8717      0.00000
    268       0.9663      0.00000
    269       1.0810      0.00000
    270       1.1675      0.00000
    271       1.2756      0.00000
    272       1.3265      0.00000
    273       1.3821      0.00000
    274       1.4881      0.00000
    275       1.5322      0.00000
    276       1.5784      0.00000
    277       1.6047      0.00000
    278       1.6847      0.00000
    279       1.7046      0.00000
    280       1.7927      0.00000
    281       1.8111      0.00000
    282       1.8549      0.00000
    283       1.8612      0.00000
    284       1.8997      0.00000
    285       1.9212      0.00000
    286       1.9418      0.00000
    287       1.9700      0.00000
    288       1.9822      0.00000
    289       2.0292      0.00000
    290       2.0607      0.00000
    291       2.0969      0.00000
    292       2.1416      0.00000
    293       2.2125      0.00000
    294       2.2646      0.00000
    295       2.3395      0.00000
    296       3.0674      0.00000
    297       3.7919      0.00000
    298       4.0714      0.00000
    299       4.0309      0.00000
    300       4.2186      0.00000

 spin component 2

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -47.6285      1.00000
      2     -47.5906      1.00000
      3     -47.4657      1.00000
      4     -43.8303      1.00000
      5     -43.5960      1.00000
      6     -42.8299      1.00000
      7     -26.0079      1.00000
      8     -25.9604      1.00000
      9     -25.9209      1.00000
     10     -25.9199      1.00000
     11     -25.9070      1.00000
     12     -25.8983      1.00000
     13     -25.8928      1.00000
     14     -25.8785      1.00000
     15     -25.8590      1.00000
     16     -25.7880      1.00000
     17     -25.7427      1.00000
     18     -25.6600      1.00000
     19     -23.7383      1.00000
     20     -23.7186      1.00000
     21     -23.6995      1.00000
     22     -23.6974      1.00000
     23     -23.6833      1.00000
     24     -23.6811      1.00000
     25     -23.6526      1.00000
     26     -23.6370      1.00000
     27     -23.6252      1.00000
     28     -23.5331      1.00000
     29     -23.4891      1.00000
     30     -23.3933      1.00000
     31     -22.1526      1.00000
     32     -22.0797      1.00000
     33     -21.9032      1.00000
     34     -20.4113      1.00000
     35     -20.3376      1.00000
     36     -20.3359      1.00000
     37     -20.3083      1.00000
     38     -20.2852      1.00000
     39     -20.2212      1.00000
     40     -18.1177      1.00000
     41     -18.0212      1.00000
     42     -18.0140      1.00000
     43     -17.9909      1.00000
     44     -17.9827      1.00000
     45     -17.8923      1.00000
     46     -17.4989      1.00000
     47     -17.4191      1.00000
     48     -17.4186      1.00000
     49     -17.3894      1.00000
     50     -17.3723      1.00000
     51     -17.3119      1.00000
     52     -15.4280      1.00000
     53     -15.3487      1.00000
     54     -15.3114      1.00000
     55     -15.2858      1.00000
     56     -15.2586      1.00000
     57     -15.1530      1.00000
     58     -13.9861      1.00000
     59     -13.9182      1.00000
     60     -13.9134      1.00000
     61     -13.8860      1.00000
     62     -13.8606      1.00000
     63     -13.7986      1.00000
     64     -13.5275      1.00000
     65     -13.3995      1.00000
     66     -13.3601      1.00000
     67     -13.3167      1.00000
     68     -13.2213      1.00000
     69     -13.1449      1.00000
     70     -12.6885      1.00000
     71     -12.6345      1.00000
     72     -12.6106      1.00000
     73     -12.5805      1.00000
     74     -12.5275      1.00000
     75     -12.4692      1.00000
     76     -11.8208      1.00000
     77     -11.7847      1.00000
     78     -11.7513      1.00000
     79     -11.7282      1.00000
     80     -11.7012      1.00000
     81     -11.6908      1.00000
     82     -11.6639      1.00000
     83     -11.6163      1.00000
     84     -11.5851      1.00000
     85     -11.5291      1.00000
     86     -11.4985      1.00000
     87     -11.4420      1.00000
     88     -11.4315      1.00000
     89     -11.3508      1.00000
     90     -11.3251      1.00000
     91     -11.2344      1.00000
     92     -11.0578      1.00000
     93     -10.9339      1.00000
     94     -10.8564      1.00000
     95     -10.7926      1.00000
     96     -10.7847      1.00000
     97     -10.7543      1.00000
     98     -10.7304      1.00000
     99     -10.5921      1.00000
    100     -10.3900      1.00000
    101     -10.1623      1.00000
    102     -10.1307      1.00000
    103     -10.0986      1.00000
    104     -10.0808      1.00000
    105     -10.0742      1.00000
    106     -10.0551      1.00000
    107     -10.0515      1.00000
    108     -10.0213      1.00000
    109     -10.0136      1.00000
    110      -9.9502      1.00000
    111      -9.9145      1.00000
    112      -9.8751      1.00000
    113      -9.8511      1.00000
    114      -9.8317      1.00000
    115      -9.8241      1.00000
    116      -9.8160      1.00000
    117      -9.7982      1.00000
    118      -9.7844      1.00000
    119      -9.7736      1.00000
    120      -9.7559      1.00000
    121      -9.7368      1.00000
    122      -9.7335      1.00000
    123      -9.7140      1.00000
    124      -9.6959      1.00000
    125      -9.6828      1.00000
    126      -9.6664      1.00000
    127      -9.6259      1.00000
    128      -9.5858      1.00000
    129      -9.4930      1.00000
    130      -9.4278      1.00000
    131      -9.3885      1.00000
    132      -9.3311      1.00000
    133      -9.3143      1.00000
    134      -9.2495      1.00000
    135      -9.2301      1.00000
    136      -9.2098      1.00000
    137      -9.1884      1.00000
    138      -9.1816      1.00000
    139      -9.1592      1.00000
    140      -9.1310      1.00000
    141      -9.1214      1.00000
    142      -9.1105      1.00000
    143      -9.1067      1.00000
    144      -9.0804      1.00000
    145      -9.0664      1.00000
    146      -9.0449      1.00000
    147      -9.0136      1.00000
    148      -8.9832      1.00000
    149      -8.8718      1.00000
    150      -8.8276      1.00000
    151      -8.8038      1.00000
    152      -8.7770      1.00000
    153      -8.7587      1.00000
    154      -8.7338      1.00000
    155      -8.5072      1.00000
    156      -8.4822      1.00000
    157      -8.4667      1.00000
    158      -8.4250      1.00000
    159      -8.4026      1.00000
    160      -8.3705      1.00000
    161      -8.3251      1.00000
    162      -8.2831      1.00000
    163      -8.2673      1.00000
    164      -8.2387      1.00000
    165      -8.2128      1.00000
    166      -8.2041      1.00000
    167      -7.9681      1.00000
    168      -7.9270      1.00000
    169      -7.8981      1.00000
    170      -7.8790      1.00000
    171      -7.8087      1.00000
    172      -7.7975      1.00000
    173      -7.7777      1.00000
    174      -7.7049      1.00000
    175      -7.6817      1.00000
    176      -7.6545      1.00000
    177      -7.6170      1.00000
    178      -7.5914      1.00000
    179      -7.1510      1.00000
    180      -7.0650      1.00000
    181      -7.0553      1.00000
    182      -7.0279      1.00000
    183      -7.0255      1.00000
    184      -6.9662      1.00000
    185      -6.9526      1.00000
    186      -6.8305      1.00000
    187      -6.8043      1.00000
    188      -6.6594      1.00000
    189      -6.5980      1.00000
    190      -6.5739      1.00000
    191      -6.5310      1.00000
    192      -6.5045      1.00000
    193      -6.4189      1.00000
    194      -6.3425      1.00000
    195      -6.2670      1.00000
    196      -6.2493      1.00000
    197      -6.2347      1.00000
    198      -6.1567      1.00000
    199      -6.1417      1.00000
    200      -6.0982      1.00000
    201      -6.0893      1.00000
    202      -6.0728      1.00000
    203      -5.9699      1.00000
    204      -5.9162      1.00000
    205      -5.8922      1.00000
    206      -5.8269      1.00000
    207      -5.8197      1.00000
    208      -5.8027      1.00000
    209      -5.7618      1.00000
    210      -5.7477      1.00000
    211      -5.7349      1.00000
    212      -5.7134      1.00000
    213      -5.6903      1.00000
    214      -5.6321      1.00000
    215      -5.6086      1.00000
    216      -5.5790      1.00000
    217      -5.5623      1.00000
    218      -5.5465      1.00000
    219      -5.5251      1.00000
    220      -5.5071      1.00000
    221      -5.4888      1.00000
    222      -5.4310      1.00000
    223      -5.4064      1.00000
    224      -5.3909      1.00000
    225      -5.3839      1.00000
    226      -5.3786      1.00000
    227      -5.3644      1.00000
    228      -5.3179      1.00000
    229      -5.3103      1.00000
    230      -5.3048      1.00000
    231      -5.2811      1.00000
    232      -5.2589      1.00000
    233      -5.2268      1.00000
    234      -5.2047      1.00000
    235      -3.7564      1.00000
    236      -3.6476      1.00000
    237      -3.1967      1.00000
    238      -2.0722      0.00000
    239      -1.8878      0.00000
    240      -1.7247      0.00000
    241      -1.6753      0.00000
    242      -1.6186      0.00000
    243      -1.5745      0.00000
    244      -1.5207      0.00000
    245      -0.9042      0.00000
    246      -0.4503      0.00000
    247      -0.3375      0.00000
    248      -0.2554      0.00000
    249      -0.2235      0.00000
    250      -0.1941      0.00000
    251      -0.1582      0.00000
    252      -0.1413      0.00000
    253      -0.1261      0.00000
    254      -0.0874      0.00000
    255      -0.0789      0.00000
    256      -0.0536      0.00000
    257       0.0258      0.00000
    258       0.0686      0.00000
    259       0.1198      0.00000
    260       0.1930      0.00000
    261       0.2666      0.00000
    262       0.3638      0.00000
    263       0.5248      0.00000
    264       0.7234      0.00000
    265       0.7624      0.00000
    266       0.9005      0.00000
    267       0.9333      0.00000
    268       0.9939      0.00000
    269       1.0505      0.00000
    270       1.0980      0.00000
    271       1.2030      0.00000
    272       1.3592      0.00000
    273       1.3997      0.00000
    274       1.4205      0.00000
    275       1.5009      0.00000
    276       1.5656      0.00000
    277       1.6046      0.00000
    278       1.6494      0.00000
    279       1.7164      0.00000
    280       1.7390      0.00000
    281       1.7869      0.00000
    282       1.8546      0.00000
    283       1.8919      0.00000
    284       1.9101      0.00000
    285       1.9499      0.00000
    286       1.9824      0.00000
    287       2.0213      0.00000
    288       2.0445      0.00000
    289       2.0829      0.00000
    290       2.0985      0.00000
    291       2.1675      0.00000
    292       2.2126      0.00000
    293       2.2719      0.00000
    294       2.3171      0.00000
    295       2.3911      0.00000
    296       2.6517      0.00000
    297       3.8185      0.00000
    298       3.9906      0.00000
    299       3.7941      0.00000
    300       4.1158      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -47.6285      1.00000
      2     -47.5906      1.00000
      3     -47.4657      1.00000
      4     -43.8303      1.00000
      5     -43.5960      1.00000
      6     -42.8299      1.00000
      7     -26.0079      1.00000
      8     -25.9604      1.00000
      9     -25.9208      1.00000
     10     -25.9200      1.00000
     11     -25.9070      1.00000
     12     -25.8983      1.00000
     13     -25.8928      1.00000
     14     -25.8785      1.00000
     15     -25.8590      1.00000
     16     -25.7880      1.00000
     17     -25.7427      1.00000
     18     -25.6600      1.00000
     19     -23.7383      1.00000
     20     -23.7186      1.00000
     21     -23.6995      1.00000
     22     -23.6974      1.00000
     23     -23.6833      1.00000
     24     -23.6811      1.00000
     25     -23.6526      1.00000
     26     -23.6370      1.00000
     27     -23.6252      1.00000
     28     -23.5331      1.00000
     29     -23.4891      1.00000
     30     -23.3933      1.00000
     31     -22.1526      1.00000
     32     -22.0797      1.00000
     33     -21.9032      1.00000
     34     -20.4113      1.00000
     35     -20.3376      1.00000
     36     -20.3359      1.00000
     37     -20.3083      1.00000
     38     -20.2852      1.00000
     39     -20.2212      1.00000
     40     -18.1175      1.00000
     41     -18.0212      1.00000
     42     -18.0133      1.00000
     43     -17.9878      1.00000
     44     -17.9868      1.00000
     45     -17.8924      1.00000
     46     -17.4989      1.00000
     47     -17.4191      1.00000
     48     -17.4186      1.00000
     49     -17.3894      1.00000
     50     -17.3723      1.00000
     51     -17.3119      1.00000
     52     -15.4216      1.00000
     53     -15.3467      1.00000
     54     -15.3056      1.00000
     55     -15.2821      1.00000
     56     -15.2765      1.00000
     57     -15.1551      1.00000
     58     -13.9863      1.00000
     59     -13.9192      1.00000
     60     -13.9132      1.00000
     61     -13.8858      1.00000
     62     -13.8622      1.00000
     63     -13.7992      1.00000
     64     -13.4825      1.00000
     65     -13.4099      1.00000
     66     -13.3514      1.00000
     67     -13.3277      1.00000
     68     -13.2538      1.00000
     69     -13.1525      1.00000
     70     -12.6678      1.00000
     71     -12.6419      1.00000
     72     -12.6022      1.00000
     73     -12.5796      1.00000
     74     -12.5359      1.00000
     75     -12.4711      1.00000
     76     -11.8226      1.00000
     77     -11.7982      1.00000
     78     -11.7456      1.00000
     79     -11.7407      1.00000
     80     -11.6895      1.00000
     81     -11.6802      1.00000
     82     -11.6470      1.00000
     83     -11.6168      1.00000
     84     -11.5873      1.00000
     85     -11.5318      1.00000
     86     -11.4953      1.00000
     87     -11.4688      1.00000
     88     -11.4311      1.00000
     89     -11.3332      1.00000
     90     -11.3277      1.00000
     91     -11.2326      1.00000
     92     -11.0608      1.00000
     93     -10.9350      1.00000
     94     -10.8563      1.00000
     95     -10.7933      1.00000
     96     -10.7831      1.00000
     97     -10.7548      1.00000
     98     -10.7300      1.00000
     99     -10.5921      1.00000
    100     -10.3900      1.00000
    101     -10.1630      1.00000
    102     -10.1309      1.00000
    103     -10.0989      1.00000
    104     -10.0813      1.00000
    105     -10.0767      1.00000
    106     -10.0532      1.00000
    107     -10.0503      1.00000
    108     -10.0250      1.00000
    109     -10.0177      1.00000
    110      -9.9469      1.00000
    111      -9.9050      1.00000
    112      -9.8721      1.00000
    113      -9.8501      1.00000
    114      -9.8438      1.00000
    115      -9.8287      1.00000
    116      -9.8060      1.00000
    117      -9.7975      1.00000
    118      -9.7873      1.00000
    119      -9.7709      1.00000
    120      -9.7594      1.00000
    121      -9.7492      1.00000
    122      -9.7318      1.00000
    123      -9.7121      1.00000
    124      -9.6936      1.00000
    125      -9.6728      1.00000
    126      -9.6650      1.00000
    127      -9.6251      1.00000
    128      -9.5840      1.00000
    129      -9.4951      1.00000
    130      -9.4219      1.00000
    131      -9.4039      1.00000
    132      -9.3509      1.00000
    133      -9.3099      1.00000
    134      -9.2577      1.00000
    135      -9.2340      1.00000
    136      -9.2134      1.00000
    137      -9.1853      1.00000
    138      -9.1620      1.00000
    139      -9.1513      1.00000
    140      -9.1271      1.00000
    141      -9.1230      1.00000
    142      -9.1118      1.00000
    143      -9.1014      1.00000
    144      -9.0814      1.00000
    145      -9.0728      1.00000
    146      -9.0410      1.00000
    147      -9.0141      1.00000
    148      -8.9747      1.00000
    149      -8.8669      1.00000
    150      -8.8160      1.00000
    151      -8.8049      1.00000
    152      -8.7857      1.00000
    153      -8.7577      1.00000
    154      -8.7340      1.00000
    155      -8.4928      1.00000
    156      -8.4752      1.00000
    157      -8.4573      1.00000
    158      -8.4361      1.00000
    159      -8.4151      1.00000
    160      -8.3754      1.00000
    161      -8.3092      1.00000
    162      -8.3017      1.00000
    163      -8.2867      1.00000
    164      -8.2699      1.00000
    165      -8.2266      1.00000
    166      -8.1971      1.00000
    167      -7.9579      1.00000
    168      -7.9235      1.00000
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    170      -7.8422      1.00000
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    174      -7.7055      1.00000
    175      -7.6963      1.00000
    176      -7.6626      1.00000
    177      -7.6334      1.00000
    178      -7.5932      1.00000
    179      -7.1511      1.00000
    180      -7.0641      1.00000
    181      -7.0542      1.00000
    182      -7.0295      1.00000
    183      -7.0252      1.00000
    184      -6.9669      1.00000
    185      -6.9538      1.00000
    186      -6.8315      1.00000
    187      -6.8035      1.00000
    188      -6.6593      1.00000
    189      -6.5963      1.00000
    190      -6.5724      1.00000
    191      -6.5337      1.00000
    192      -6.5038      1.00000
    193      -6.4183      1.00000
    194      -6.3428      1.00000
    195      -6.2667      1.00000
    196      -6.2472      1.00000
    197      -6.2378      1.00000
    198      -6.1561      1.00000
    199      -6.1430      1.00000
    200      -6.0948      1.00000
    201      -6.0904      1.00000
    202      -6.0753      1.00000
    203      -5.9695      1.00000
    204      -5.9179      1.00000
    205      -5.8920      1.00000
    206      -5.8185      1.00000
    207      -5.8066      1.00000
    208      -5.7938      1.00000
    209      -5.7677      1.00000
    210      -5.7560      1.00000
    211      -5.7391      1.00000
    212      -5.7147      1.00000
    213      -5.6917      1.00000
    214      -5.6335      1.00000
    215      -5.6144      1.00000
    216      -5.5772      1.00000
    217      -5.5632      1.00000
    218      -5.5456      1.00000
    219      -5.5309      1.00000
    220      -5.5150      1.00000
    221      -5.4907      1.00000
    222      -5.4372      1.00000
    223      -5.3998      1.00000
    224      -5.3898      1.00000
    225      -5.3833      1.00000
    226      -5.3772      1.00000
    227      -5.3583      1.00000
    228      -5.3161      1.00000
    229      -5.3097      1.00000
    230      -5.3043      1.00000
    231      -5.2810      1.00000
    232      -5.2579      1.00000
    233      -5.2260      1.00000
    234      -5.2045      1.00000
    235      -3.7565      1.00000
    236      -3.6476      1.00000
    237      -3.1967      1.00000
    238      -2.0724      0.00000
    239      -1.8820      0.00000
    240      -1.7142      0.00000
    241      -1.6736      0.00000
    242      -1.6200      0.00000
    243      -1.5952      0.00000
    244      -1.5243      0.00000
    245      -0.9029      0.00000
    246      -0.4493      0.00000
    247      -0.3312      0.00000
    248      -0.2545      0.00000
    249      -0.2220      0.00000
    250      -0.1866      0.00000
    251      -0.1583      0.00000
    252      -0.1413      0.00000
    253      -0.1251      0.00000
    254      -0.0849      0.00000
    255      -0.0671      0.00000
    256      -0.0537      0.00000
    257       0.0186      0.00000
    258       0.0704      0.00000
    259       0.1478      0.00000
    260       0.1894      0.00000
    261       0.2342      0.00000
    262       0.3568      0.00000
    263       0.5154      0.00000
    264       0.7499      0.00000
    265       0.7724      0.00000
    266       0.8050      0.00000
    267       0.8714      0.00000
    268       0.9632      0.00000
    269       1.1113      0.00000
    270       1.1357      0.00000
    271       1.2251      0.00000
    272       1.3092      0.00000
    273       1.4762      0.00000
    274       1.5246      0.00000
    275       1.5739      0.00000
    276       1.5956      0.00000
    277       1.6403      0.00000
    278       1.6718      0.00000
    279       1.7594      0.00000
    280       1.7805      0.00000
    281       1.8109      0.00000
    282       1.8366      0.00000
    283       1.8564      0.00000
    284       1.8996      0.00000
    285       1.9418      0.00000
    286       1.9577      0.00000
    287       1.9786      0.00000
    288       2.0420      0.00000
    289       2.0659      0.00000
    290       2.0777      0.00000
    291       2.1043      0.00000
    292       2.1326      0.00000
    293       2.1708      0.00000
    294       2.2375      0.00000
    295       2.3100      0.00000
    296       3.4072      0.00000
    297       4.0869      0.00000
    298       3.7507      0.00000
    299       4.1078      0.00000
    300       4.0055      0.00000

 k-point     3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -47.6285      1.00000
      2     -47.5906      1.00000
      3     -47.4657      1.00000
      4     -43.8303      1.00000
      5     -43.5960      1.00000
      6     -42.8299      1.00000
      7     -26.0079      1.00000
      8     -25.9604      1.00000
      9     -25.9206      1.00000
     10     -25.9201      1.00000
     11     -25.9070      1.00000
     12     -25.8983      1.00000
     13     -25.8928      1.00000
     14     -25.8785      1.00000
     15     -25.8590      1.00000
     16     -25.7880      1.00000
     17     -25.7427      1.00000
     18     -25.6600      1.00000
     19     -23.7383      1.00000
     20     -23.7186      1.00000
     21     -23.6995      1.00000
     22     -23.6974      1.00000
     23     -23.6833      1.00000
     24     -23.6811      1.00000
     25     -23.6526      1.00000
     26     -23.6370      1.00000
     27     -23.6252      1.00000
     28     -23.5331      1.00000
     29     -23.4891      1.00000
     30     -23.3933      1.00000
     31     -22.1526      1.00000
     32     -22.0797      1.00000
     33     -21.9032      1.00000
     34     -20.4113      1.00000
     35     -20.3376      1.00000
     36     -20.3359      1.00000
     37     -20.3083      1.00000
     38     -20.2852      1.00000
     39     -20.2212      1.00000
     40     -18.1175      1.00000
     41     -18.0210      1.00000
     42     -18.0138      1.00000
     43     -17.9883      1.00000
     44     -17.9862      1.00000
     45     -17.8923      1.00000
     46     -17.4989      1.00000
     47     -17.4191      1.00000
     48     -17.4186      1.00000
     49     -17.3894      1.00000
     50     -17.3723      1.00000
     51     -17.3119      1.00000
     52     -15.4215      1.00000
     53     -15.3423      1.00000
     54     -15.3164      1.00000
     55     -15.2816      1.00000
     56     -15.2723      1.00000
     57     -15.1532      1.00000
     58     -13.9863      1.00000
     59     -13.9198      1.00000
     60     -13.9120      1.00000
     61     -13.8872      1.00000
     62     -13.8614      1.00000
     63     -13.7989      1.00000
     64     -13.4735      1.00000
     65     -13.4251      1.00000
     66     -13.3593      1.00000
     67     -13.3253      1.00000
     68     -13.2488      1.00000
     69     -13.1439      1.00000
     70     -12.6707      1.00000
     71     -12.6342      1.00000
     72     -12.6107      1.00000
     73     -12.5829      1.00000
     74     -12.5331      1.00000
     75     -12.4694      1.00000
     76     -11.8327      1.00000
     77     -11.7771      1.00000
     78     -11.7544      1.00000
     79     -11.7218      1.00000
     80     -11.6959      1.00000
     81     -11.6833      1.00000
     82     -11.6620      1.00000
     83     -11.6345      1.00000
     84     -11.5849      1.00000
     85     -11.5204      1.00000
     86     -11.4921      1.00000
     87     -11.4626      1.00000
     88     -11.4150      1.00000
     89     -11.3722      1.00000
     90     -11.3202      1.00000
     91     -11.2043      1.00000
     92     -11.0746      1.00000
     93     -10.9447      1.00000
     94     -10.8469      1.00000
     95     -10.7914      1.00000
     96     -10.7841      1.00000
     97     -10.7554      1.00000
     98     -10.7301      1.00000
     99     -10.5953      1.00000
    100     -10.3904      1.00000
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    103     -10.1007      1.00000
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    105     -10.0700      1.00000
    106     -10.0612      1.00000
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    110      -9.9473      1.00000
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    235      -3.7560      1.00000
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    238      -2.0727      0.00000
    239      -1.8855      0.00000
    240      -1.7206      0.00000
    241      -1.6649      0.00000
    242      -1.6209      0.00000
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    244      -1.5097      0.00000
    245      -0.9070      0.00000
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    250      -0.1892      0.00000
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    257       0.0177      0.00000
    258       0.0790      0.00000
    259       0.1286      0.00000
    260       0.1806      0.00000
    261       0.2298      0.00000
    262       0.3715      0.00000
    263       0.5127      0.00000
    264       0.7072      0.00000
    265       0.7704      0.00000
    266       0.8517      0.00000
    267       0.8997      0.00000
    268       0.9539      0.00000
    269       1.0852      0.00000
    270       1.1956      0.00000
    271       1.2722      0.00000
    272       1.3012      0.00000
    273       1.3633      0.00000
    274       1.5008      0.00000
    275       1.5517      0.00000
    276       1.5763      0.00000
    277       1.6460      0.00000
    278       1.7207      0.00000
    279       1.7415      0.00000
    280       1.7792      0.00000
    281       1.8316      0.00000
    282       1.8605      0.00000
    283       1.8885      0.00000
    284       1.9077      0.00000
    285       1.9185      0.00000
    286       1.9477      0.00000
    287       1.9818      0.00000
    288       2.0284      0.00000
    289       2.0466      0.00000
    290       2.0796      0.00000
    291       2.1289      0.00000
    292       2.1934      0.00000
    293       2.2272      0.00000
    294       2.2987      0.00000
    295       2.3331      0.00000
    296       3.3833      0.00000
    297       3.8459      0.00000
    298       4.2349      0.00000
    299       4.2525      0.00000
    300       4.2381      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -47.6285      1.00000
      2     -47.5906      1.00000
      3     -47.4657      1.00000
      4     -43.8303      1.00000
      5     -43.5960      1.00000
      6     -42.8299      1.00000
      7     -26.0079      1.00000
      8     -25.9604      1.00000
      9     -25.9207      1.00000
     10     -25.9200      1.00000
     11     -25.9070      1.00000
     12     -25.8983      1.00000
     13     -25.8928      1.00000
     14     -25.8785      1.00000
     15     -25.8590      1.00000
     16     -25.7880      1.00000
     17     -25.7427      1.00000
     18     -25.6600      1.00000
     19     -23.7383      1.00000
     20     -23.7186      1.00000
     21     -23.6995      1.00000
     22     -23.6974      1.00000
     23     -23.6833      1.00000
     24     -23.6811      1.00000
     25     -23.6526      1.00000
     26     -23.6370      1.00000
     27     -23.6252      1.00000
     28     -23.5331      1.00000
     29     -23.4891      1.00000
     30     -23.3933      1.00000
     31     -22.1526      1.00000
     32     -22.0797      1.00000
     33     -21.9032      1.00000
     34     -20.4113      1.00000
     35     -20.3376      1.00000
     36     -20.3359      1.00000
     37     -20.3083      1.00000
     38     -20.2852      1.00000
     39     -20.2212      1.00000
     40     -18.1177      1.00000
     41     -18.0205      1.00000
     42     -18.0132      1.00000
     43     -17.9924      1.00000
     44     -17.9827      1.00000
     45     -17.8924      1.00000
     46     -17.4989      1.00000
     47     -17.4191      1.00000
     48     -17.4186      1.00000
     49     -17.3894      1.00000
     50     -17.3723      1.00000
     51     -17.3119      1.00000
     52     -15.4257      1.00000
     53     -15.3321      1.00000
     54     -15.3150      1.00000
     55     -15.2994      1.00000
     56     -15.2588      1.00000
     57     -15.1564      1.00000
     58     -13.9863      1.00000
     59     -13.9190      1.00000
     60     -13.9124      1.00000
     61     -13.8875      1.00000
     62     -13.8610      1.00000
     63     -13.7995      1.00000
     64     -13.4904      1.00000
     65     -13.4013      1.00000
     66     -13.3563      1.00000
     67     -13.3404      1.00000
     68     -13.2230      1.00000
     69     -13.1655      1.00000
     70     -12.6766      1.00000
     71     -12.6235      1.00000
     72     -12.6040      1.00000
     73     -12.5959      1.00000
     74     -12.5285      1.00000
     75     -12.4716      1.00000
     76     -11.8277      1.00000
     77     -11.7926      1.00000
     78     -11.7488      1.00000
     79     -11.7323      1.00000
     80     -11.6953      1.00000
     81     -11.6686      1.00000
     82     -11.6478      1.00000
     83     -11.6345      1.00000
     84     -11.5844      1.00000
     85     -11.5252      1.00000
     86     -11.4990      1.00000
     87     -11.4698      1.00000
     88     -11.4198      1.00000
     89     -11.3583      1.00000
     90     -11.3304      1.00000
     91     -11.1981      1.00000
     92     -11.0753      1.00000
     93     -10.9449      1.00000
     94     -10.8472      1.00000
     95     -10.7923      1.00000
     96     -10.7822      1.00000
     97     -10.7553      1.00000
     98     -10.7301      1.00000
     99     -10.5954      1.00000
    100     -10.3906      1.00000
    101     -10.1613      1.00000
    102     -10.1358      1.00000
    103     -10.1015      1.00000
    104     -10.0754      1.00000
    105     -10.0679      1.00000
    106     -10.0631      1.00000
    107     -10.0521      1.00000
    108     -10.0226      1.00000
    109     -10.0128      1.00000
    110      -9.9530      1.00000
    111      -9.9076      1.00000
    112      -9.8733      1.00000
    113      -9.8494      1.00000
    114      -9.8305      1.00000
    115      -9.8225      1.00000
    116      -9.8048      1.00000
    117      -9.7968      1.00000
    118      -9.7849      1.00000
    119      -9.7746      1.00000
    120      -9.7675      1.00000
    121      -9.7556      1.00000
    122      -9.7275      1.00000
    123      -9.7143      1.00000
    124      -9.7048      1.00000
    125      -9.6754      1.00000
    126      -9.6524      1.00000
    127      -9.6222      1.00000
    128      -9.5746      1.00000
    129      -9.5108      1.00000
    130      -9.4240      1.00000
    131      -9.3942      1.00000
    132      -9.3602      1.00000
    133      -9.2974      1.00000
    134      -9.2581      1.00000
    135      -9.2289      1.00000
    136      -9.2200      1.00000
    137      -9.1879      1.00000
    138      -9.1609      1.00000
    139      -9.1565      1.00000
    140      -9.1380      1.00000
    141      -9.1229      1.00000
    142      -9.1096      1.00000
    143      -9.0889      1.00000
    144      -9.0828      1.00000
    145      -9.0656      1.00000
    146      -9.0443      1.00000
    147      -9.0158      1.00000
    148      -8.9789      1.00000
    149      -8.8505      1.00000
    150      -8.8372      1.00000
    151      -8.8000      1.00000
    152      -8.7880      1.00000
    153      -8.7589      1.00000
    154      -8.7375      1.00000
    155      -8.5008      1.00000
    156      -8.4801      1.00000
    157      -8.4583      1.00000
    158      -8.4409      1.00000
    159      -8.4034      1.00000
    160      -8.3597      1.00000
    161      -8.3211      1.00000
    162      -8.3009      1.00000
    163      -8.2724      1.00000
    164      -8.2596      1.00000
    165      -8.2202      1.00000
    166      -8.2043      1.00000
    167      -7.9575      1.00000
    168      -7.9062      1.00000
    169      -7.8844      1.00000
    170      -7.8364      1.00000
    171      -7.8247      1.00000
    172      -7.8088      1.00000
    173      -7.7760      1.00000
    174      -7.7308      1.00000
    175      -7.6943      1.00000
    176      -7.6539      1.00000
    177      -7.6119      1.00000
    178      -7.5920      1.00000
    179      -7.1508      1.00000
    180      -7.0651      1.00000
    181      -7.0499      1.00000
    182      -7.0303      1.00000
    183      -7.0276      1.00000
    184      -6.9667      1.00000
    185      -6.9517      1.00000
    186      -6.8307      1.00000
    187      -6.8032      1.00000
    188      -6.6598      1.00000
    189      -6.5987      1.00000
    190      -6.5734      1.00000
    191      -6.5301      1.00000
    192      -6.5048      1.00000
    193      -6.4192      1.00000
    194      -6.3424      1.00000
    195      -6.2665      1.00000
    196      -6.2443      1.00000
    197      -6.2405      1.00000
    198      -6.1559      1.00000
    199      -6.1420      1.00000
    200      -6.0950      1.00000
    201      -6.0899      1.00000
    202      -6.0760      1.00000
    203      -5.9695      1.00000
    204      -5.9187      1.00000
    205      -5.8901      1.00000
    206      -5.8243      1.00000
    207      -5.8082      1.00000
    208      -5.7916      1.00000
    209      -5.7773      1.00000
    210      -5.7517      1.00000
    211      -5.7406      1.00000
    212      -5.7136      1.00000
    213      -5.6893      1.00000
    214      -5.6319      1.00000
    215      -5.5933      1.00000
    216      -5.5871      1.00000
    217      -5.5626      1.00000
    218      -5.5519      1.00000
    219      -5.5304      1.00000
    220      -5.5091      1.00000
    221      -5.4957      1.00000
    222      -5.4362      1.00000
    223      -5.4014      1.00000
    224      -5.3885      1.00000
    225      -5.3803      1.00000
    226      -5.3773      1.00000
    227      -5.3629      1.00000
    228      -5.3176      1.00000
    229      -5.3099      1.00000
    230      -5.3038      1.00000
    231      -5.2808      1.00000
    232      -5.2588      1.00000
    233      -5.2260      1.00000
    234      -5.2045      1.00000
    235      -3.7559      1.00000
    236      -3.6476      1.00000
    237      -3.1967      1.00000
    238      -2.0720      0.00000
    239      -1.8890      0.00000
    240      -1.7226      0.00000
    241      -1.6644      0.00000
    242      -1.6200      0.00000
    243      -1.5884      0.00000
    244      -1.5218      0.00000
    245      -0.9074      0.00000
    246      -0.4473      0.00000
    247      -0.3267      0.00000
    248      -0.2555      0.00000
    249      -0.2220      0.00000
    250      -0.1893      0.00000
    251      -0.1581      0.00000
    252      -0.1393      0.00000
    253      -0.1276      0.00000
    254      -0.0844      0.00000
    255      -0.0760      0.00000
    256      -0.0547      0.00000
    257       0.0195      0.00000
    258       0.0893      0.00000
    259       0.1276      0.00000
    260       0.1949      0.00000
    261       0.2386      0.00000
    262       0.3413      0.00000
    263       0.5269      0.00000
    264       0.7308      0.00000
    265       0.7674      0.00000
    266       0.8038      0.00000
    267       0.8893      0.00000
    268       0.9724      0.00000
    269       1.0978      0.00000
    270       1.1849      0.00000
    271       1.2792      0.00000
    272       1.3262      0.00000
    273       1.3858      0.00000
    274       1.4938      0.00000
    275       1.5382      0.00000
    276       1.5852      0.00000
    277       1.6098      0.00000
    278       1.6981      0.00000
    279       1.7268      0.00000
    280       1.7990      0.00000
    281       1.8242      0.00000
    282       1.8614      0.00000
    283       1.8861      0.00000
    284       1.9145      0.00000
    285       1.9314      0.00000
    286       1.9634      0.00000
    287       1.9750      0.00000
    288       2.0046      0.00000
    289       2.0435      0.00000
    290       2.0747      0.00000
    291       2.0982      0.00000
    292       2.1786      0.00000
    293       2.2206      0.00000
    294       2.2525      0.00000
    295       2.3052      0.00000
    296       3.2603      0.00000
    297       4.0367      0.00000
    298       4.1012      0.00000
    299       4.2043      0.00000
    300       4.1535      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
-14.217  -0.001   0.011   0.003   0.000 -14.337  -0.001   0.011
 -0.001 -14.222   0.006  -0.011  -0.003  -0.001 -14.342   0.006
  0.011   0.006 -14.223  -0.002  -0.004   0.011   0.006 -14.343
  0.003  -0.011  -0.002 -14.214  -0.002   0.003  -0.011  -0.002
  0.000  -0.003  -0.004  -0.002 -14.207   0.000  -0.003  -0.004
-14.337  -0.001   0.011   0.003   0.000 -14.396  -0.001   0.010
 -0.001 -14.342   0.006  -0.011  -0.003  -0.001 -14.400   0.005
  0.011   0.006 -14.343  -0.002  -0.004   0.010   0.005 -14.401
  0.003  -0.011  -0.002 -14.334  -0.002   0.003  -0.010  -0.002
  0.000  -0.003  -0.004  -0.002 -14.328   0.000  -0.003  -0.004
  0.001   0.000   0.001  -0.000   0.001   0.001   0.000   0.001
  0.001   0.000   0.001  -0.000   0.001   0.001   0.000   0.001
  0.004  -0.000   0.002  -0.000   0.004   0.004  -0.001   0.002
 -0.000  -0.000  -0.002   0.004  -0.003  -0.000  -0.001  -0.002
 -0.001  -0.000  -0.002  -0.006   0.004  -0.001  -0.000  -0.002
  0.005  -0.001   0.002  -0.000   0.003   0.004  -0.001   0.002
 -0.000  -0.001  -0.003   0.005  -0.002  -0.000  -0.001  -0.003
 -0.001  -0.000  -0.003  -0.006   0.005  -0.001  -0.000  -0.002
 pseudopotential strength for first ion, spin component:           2
-14.217  -0.002   0.012   0.003   0.000 -14.337  -0.001   0.011
 -0.002 -14.223   0.006  -0.011  -0.004  -0.001 -14.343   0.006
  0.012   0.006 -14.224  -0.002  -0.004   0.011   0.006 -14.344
  0.003  -0.011  -0.002 -14.214  -0.002   0.002  -0.010  -0.002
  0.000  -0.004  -0.004  -0.002 -14.209   0.000  -0.003  -0.004
-14.337  -0.001   0.011   0.002   0.000 -14.396  -0.001   0.010
 -0.001 -14.343   0.006  -0.010  -0.003  -0.001 -14.401   0.005
  0.011   0.006 -14.344  -0.002  -0.004   0.010   0.005 -14.402
  0.002  -0.010  -0.002 -14.334  -0.002   0.002  -0.009  -0.002
  0.000  -0.003  -0.004  -0.002 -14.329   0.000  -0.003  -0.004
  0.001   0.000   0.001  -0.000   0.001   0.001   0.000   0.000
  0.001   0.000   0.001  -0.000   0.001   0.001   0.000   0.001
  0.004  -0.000   0.002  -0.000   0.003   0.004  -0.001   0.002
 -0.000  -0.000  -0.002   0.004  -0.003  -0.000  -0.000  -0.002
 -0.001  -0.000  -0.002  -0.006   0.004  -0.001  -0.000  -0.002
  0.005  -0.001   0.002  -0.000   0.003   0.004  -0.001   0.002
 -0.000  -0.000  -0.003   0.005  -0.002  -0.000  -0.001  -0.003
 -0.001  -0.000  -0.003  -0.006   0.005  -0.001  -0.000  -0.002
 total augmentation occupancy for first ion, spin component:           1
  3.133   0.074   0.057  -0.732   0.094  -1.141  -0.066  -0.053   0.716  -0.092   0.079  -0.014   0.040  -0.025   0.294  -0.004
  0.074   4.727   0.949  -0.133  -0.201  -0.066  -2.687  -0.923   0.121   0.199  -0.009  -0.022   0.647   0.483  -0.016  -0.136
  0.057   0.949   3.419  -0.111   0.111  -0.053  -0.923  -1.418   0.106  -0.102   0.044  -0.022   0.390   0.186   0.005  -0.075
 -0.732  -0.133  -0.111   5.198  -0.142   0.717   0.121   0.106  -3.171   0.146   0.101  -0.028  -0.035   0.053  -0.962   0.004
  0.094  -0.201   0.111  -0.142   5.445  -0.092   0.199  -0.101   0.146  -3.387  -0.114  -0.004   0.492  -0.813   0.023  -0.092
 -1.141  -0.066  -0.053   0.717  -0.092   1.150   0.059   0.049  -0.700   0.090  -0.073   0.018  -0.037   0.024  -0.278   0.006
 -0.066  -2.687  -0.923   0.121   0.199   0.059   2.648   0.895  -0.109  -0.197   0.009   0.018  -0.622  -0.458   0.016   0.148
 -0.053  -0.923  -1.418   0.106  -0.101   0.049   0.895   1.419  -0.101   0.093  -0.040   0.022  -0.376  -0.180  -0.004   0.084
  0.716   0.121   0.106  -3.171   0.146  -0.700  -0.109  -0.101   3.141  -0.150  -0.103   0.032   0.032  -0.053   0.924  -0.005
 -0.092   0.199  -0.102   0.146  -3.387   0.090  -0.197   0.093  -0.150   3.329   0.119  -0.006  -0.477   0.780  -0.024   0.105
  0.079  -0.009   0.044   0.101  -0.114  -0.073   0.009  -0.040  -0.103   0.119   2.739  -0.830  -0.010   0.028  -0.031   0.012
 -0.014  -0.022  -0.022  -0.028  -0.004   0.018   0.018   0.022   0.032  -0.006  -0.830   0.282   0.021  -0.014   0.009  -0.007
  0.040   0.647   0.390  -0.035   0.492  -0.037  -0.622  -0.376   0.032  -0.477  -0.010   0.021   0.401   0.003  -0.009  -0.097
 -0.025   0.483   0.186   0.053  -0.813   0.024  -0.458  -0.180  -0.053   0.780   0.028  -0.014   0.003   0.413  -0.015   0.000
  0.294  -0.016   0.005  -0.962   0.023  -0.278   0.016  -0.004   0.924  -0.024  -0.031   0.009  -0.009  -0.015   0.440   0.003
 -0.004  -0.136  -0.075   0.004  -0.092   0.006   0.148   0.084  -0.005   0.105   0.012  -0.007  -0.097   0.000   0.003   0.027
  0.005  -0.112  -0.034  -0.009   0.169  -0.005   0.118   0.037   0.011  -0.185  -0.012   0.005   0.000  -0.097   0.004  -0.000
 -0.075   0.004  -0.002   0.203  -0.004   0.078  -0.005   0.001  -0.221   0.005   0.010  -0.004   0.003   0.004  -0.103  -0.001
 total augmentation occupancy for first ion, spin component:           2
  0.006  -0.013   0.006  -0.007   0.006  -0.005   0.011  -0.006   0.006  -0.005   0.000   0.001  -0.000   0.001   0.000   0.000
 -0.013  -0.014  -0.002   0.016  -0.011   0.011   0.014   0.002  -0.014   0.011  -0.003  -0.002  -0.002   0.003   0.000  -0.000
  0.006  -0.002  -0.008   0.003  -0.007  -0.006   0.002   0.008  -0.003   0.007  -0.001  -0.001  -0.002   0.001  -0.001  -0.000
 -0.007   0.016   0.003   0.002   0.001   0.006  -0.014  -0.003  -0.002  -0.001   0.002   0.000   0.002  -0.002  -0.000  -0.000
  0.006  -0.011  -0.007   0.001  -0.034  -0.005   0.011   0.007  -0.001   0.031  -0.006  -0.003  -0.007   0.002  -0.002  -0.000
 -0.005   0.011  -0.006   0.006  -0.005   0.003  -0.009   0.005  -0.005   0.005  -0.001  -0.001  -0.000  -0.001  -0.000  -0.000
  0.011   0.014   0.002  -0.014   0.011  -0.009  -0.014  -0.001   0.012  -0.010   0.003   0.002   0.002  -0.003  -0.000   0.000
 -0.006   0.002   0.008  -0.003   0.007   0.005  -0.001  -0.007   0.002  -0.006   0.001   0.001   0.002  -0.000   0.001  -0.000
  0.006  -0.014  -0.003  -0.002  -0.001  -0.005   0.012   0.002   0.001   0.001  -0.002  -0.000  -0.002   0.002   0.000   0.000
 -0.005   0.011   0.007  -0.001   0.031   0.005  -0.010  -0.006   0.001  -0.029   0.006   0.003   0.007  -0.002   0.002  -0.000
  0.000  -0.003  -0.001   0.002  -0.006  -0.001   0.003   0.001  -0.002   0.006  -0.002  -0.001  -0.001   0.001  -0.001  -0.000
  0.001  -0.002  -0.001   0.000  -0.003  -0.001   0.002   0.001  -0.000   0.003  -0.001  -0.000  -0.001   0.000  -0.000  -0.000
 -0.000  -0.002  -0.002   0.002  -0.007  -0.000   0.002   0.002  -0.002   0.007  -0.001  -0.001  -0.001   0.000  -0.000  -0.000
  0.001   0.003   0.001  -0.002   0.002  -0.001  -0.003  -0.000   0.002  -0.002   0.001   0.000   0.000  -0.001  -0.000   0.000
  0.000   0.000  -0.001  -0.000  -0.002  -0.000  -0.000   0.001   0.000   0.002  -0.001  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.425   0.462   9.896  10.783
  2        0.426   0.462   9.896  10.784
  3        0.424   0.457   9.896  10.777
  4        0.421   0.448   9.892  10.761
  5        0.424   0.459   9.895  10.779
  6        0.424   0.459   9.896  10.779
  7        0.284   6.309   4.058  10.652
  8        0.238   6.224   4.129  10.590
  9        0.642   0.047   0.000   0.688
 10        0.642   0.047   0.000   0.689
 11        0.641   0.047   0.000   0.689
 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        0.642   0.047   0.000   0.689
 16        0.642   0.047   0.000   0.689
 17        0.641   0.047   0.000   0.689
 18        0.641   0.047   0.000   0.688
 19        0.641   0.047   0.000   0.688
 20        0.641   0.047   0.000   0.689
 21        0.642   0.047   0.000   0.689
 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   0.689
 28        0.641   0.047   0.000   0.688
 29        0.641   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        0.626   0.120   0.000   0.746
 34        0.870   1.766   0.000   2.637
 35        0.872   1.769   0.000   2.640
 36        0.872   1.769   0.000   2.641
 37        0.872   1.770   0.000   2.641
 38        0.871   1.768   0.000   2.639
 39        0.871   1.767   0.000   2.639
 40        0.871   1.766   0.000   2.637
 41        0.872   1.768   0.000   2.640
 42        0.871   1.768   0.000   2.639
 43        0.871   1.766   0.000   2.637
 44        0.871   1.768   0.000   2.640
 45        0.871   1.768   0.000   2.639
 46        0.871   1.770   0.000   2.641
 47        0.870   1.765   0.000   2.636
 48        0.872   1.769   0.000   2.641
 49        0.872   1.770   0.000   2.641
 50        0.871   1.768   0.000   2.639
 51        0.871   1.768   0.000   2.639
 52        0.871   1.769   0.000   2.640
 53        0.870   1.767   0.000   2.637
 54        0.870   1.766   0.000   2.636
 55        0.871   1.769   0.000   2.640
 56        0.871   1.768   0.000   2.639
 57        0.871   1.768   0.000   2.639
 58        0.860   1.689   0.000   2.550
 59        0.866   1.767   0.000   2.633
 60        0.862   1.692   0.000   2.555
 61        0.867   1.771   0.000   2.638
 62        0.862   1.689   0.000   2.551
 63        0.866   1.767   0.000   2.633
 64        0.862   1.687   0.000   2.549
 65        0.866   1.770   0.000   2.635
 66        0.862   1.691   0.000   2.552
 67        0.865   1.771   0.000   2.636
 68        0.862   1.691   0.000   2.552
 69        0.866   1.767   0.000   2.633
 70        0.860   1.690   0.000   2.550
 71        0.866   1.767   0.000   2.633
 72        0.862   1.692   0.000   2.555
 73        0.867   1.771   0.000   2.638
 74        0.862   1.689   0.000   2.551
 75        0.866   1.768   0.000   2.634
 76        0.859   1.694   0.000   2.553
 77        0.865   1.769   0.000   2.634
 78        0.860   1.692   0.000   2.552
 79        0.865   1.770   0.000   2.635
 80        0.862   1.689   0.000   2.551
 81        0.866   1.767   0.000   2.633
 82        1.549   3.466   0.000   5.015
 83        1.548   3.464   0.000   5.012
 84        1.568   3.579   0.000   5.147
 85        1.566   3.578   0.000   5.144
 86        1.567   3.576   0.000   5.142
 87        1.567   3.577   0.000   5.144
 88        1.567   3.572   0.000   5.139
 89        1.567   3.573   0.000   5.140
 90        1.570   3.571   0.000   5.141
 91        1.570   3.571   0.000   5.140
 92        1.569   3.569   0.000   5.138
 93        1.570   3.571   0.000   5.141
 94        1.567   3.572   0.000   5.139
 95        1.567   3.574   0.000   5.142
 96        1.567   3.576   0.000   5.143
 97        1.567   3.566   0.000   5.133
 98        1.567   3.576   0.000   5.143
 99        1.567   3.576   0.000   5.143
100        1.567   3.573   0.000   5.140
101        1.567   3.575   0.000   5.142
102        1.566   3.579   0.000   5.144
103        1.569   3.566   0.000   5.135
104        1.569   3.566   0.000   5.135
105        1.566   3.578   0.000   5.144
106        1.567   3.573   0.000   5.140
107        1.567   3.575   0.000   5.141
108        1.567   3.520   0.000   5.088
------------------------------------------------
tot      103.000 196.686  67.558 367.245
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.002  -0.001  -0.001  -0.004
  2       -0.002  -0.001  -0.001  -0.004
  3       -0.002  -0.001  -0.001  -0.004
  4        0.001   0.001   0.001   0.004
  5        0.002   0.002   0.002   0.005
  6        0.002   0.002   0.002   0.005
  7       -0.022  -0.023  -2.717  -2.762
  8        0.038   0.040   3.331   3.409
  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       -0.008  -0.000   0.000  -0.008
 34       -0.000  -0.003   0.000  -0.003
 35       -0.000  -0.002   0.000  -0.003
 36       -0.000  -0.000   0.000  -0.000
 37       -0.000  -0.000   0.000  -0.000
 38       -0.000  -0.000   0.000  -0.000
 39       -0.000  -0.000   0.000  -0.000
 40       -0.000  -0.004   0.000  -0.005
 41       -0.000  -0.003   0.000  -0.003
 42       -0.000  -0.003   0.000  -0.004
 43       -0.000  -0.005   0.000  -0.005
 44       -0.000  -0.000   0.000  -0.000
 45       -0.000  -0.000   0.000  -0.000
 46        0.000   0.004   0.000   0.004
 47        0.000   0.004   0.000   0.004
 48        0.000   0.000   0.000   0.000
 49        0.000   0.000   0.000   0.000
 50        0.000   0.000   0.000   0.000
 51        0.000   0.000   0.000   0.000
 52        0.001   0.008   0.000   0.008
 53        0.001   0.009   0.000   0.009
 54        0.000   0.007   0.000   0.008
 55        0.000   0.007   0.000   0.007
 56        0.000   0.000   0.000   0.000
 57        0.000   0.000   0.000   0.000
 58       -0.002  -0.012   0.000  -0.014
 59        0.001   0.006   0.000   0.007
 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        0.000   0.000   0.000   0.000
 64       -0.002  -0.010   0.000  -0.012
 65        0.001   0.010   0.000   0.011
 66       -0.002  -0.010   0.000  -0.012
 67        0.001   0.013   0.000   0.014
 68       -0.000   0.000   0.000  -0.000
 69        0.000   0.000   0.000   0.000
 70        0.002   0.018   0.000   0.021
 71        0.000  -0.003   0.000  -0.002
 72        0.000   0.000   0.000   0.000
 73       -0.000  -0.000   0.000  -0.000
 74        0.000   0.000   0.000   0.000
 75       -0.000  -0.000   0.000  -0.000
 76        0.005   0.039   0.000   0.044
 77       -0.001  -0.007   0.000  -0.008
 78        0.004   0.035   0.000   0.039
 79       -0.001  -0.006   0.000  -0.007
 80        0.000   0.000   0.000   0.000
 81       -0.000  -0.000   0.000  -0.000
 82        0.001   0.001   0.000   0.003
 83       -0.001   0.005   0.000   0.003
 84       -0.001   0.012   0.000   0.011
 85       -0.000  -0.008   0.000  -0.008
 86       -0.000  -0.000   0.000  -0.000
 87       -0.000  -0.000   0.000  -0.000
 88       -0.000   0.000   0.000   0.000
 89       -0.000   0.000   0.000   0.000
 90       -0.001   0.016   0.000   0.016
 91       -0.000  -0.006   0.000  -0.006
 92       -0.000  -0.008   0.000  -0.008
 93       -0.000   0.021   0.000   0.021
 94       -0.000   0.000   0.000   0.000
 95       -0.000   0.000   0.000   0.000
 96        0.004   0.011   0.000   0.015
 97        0.000   0.009   0.000   0.009
 98        0.000   0.000   0.000   0.000
 99        0.000   0.000   0.000   0.000
100        0.000  -0.000   0.000  -0.000
101        0.000  -0.000   0.000  -0.000
102        0.001  -0.031   0.000  -0.030
103        0.000   0.021   0.000   0.021
104        0.000   0.018   0.000   0.018
105        0.001  -0.028   0.000  -0.027
106        0.000  -0.000   0.000  -0.000
107        0.000  -0.000   0.000   0.000
108       -0.001  -0.001   0.000  -0.002
------------------------------------------------
tot        0.017   0.141   0.617   0.776
 
    FORLOC:  cpu time    0.1173: real time    0.1174
    FORNL :  cpu time   22.5902: real time   22.6166
    STRESS:  cpu time   28.4584: real time   28.5564
    FORCOR:  cpu time    0.7679: real time    0.7684
    OFIELD:  cpu time    0.0022: real time    0.0022

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

         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)   -5.66708

 E6    (eV) :    -3.8418
 E8    (eV) :    -1.8252
 % E8        : 32.21
    FORVDW:  cpu time    0.4934: real time    0.4940

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   283.14986   283.14986   283.14986
  Ewald   11067.11182 11225.80609 11543.14495   668.23522  -263.43697  -172.96090
  Hartree 20675.16049 20786.67457 21059.87550   427.47558   -48.87361    -6.82362
  E(xc)   -2174.14712 -2173.53156 -2173.58858     1.45621    -1.42778    -1.05508
  Local  -36770.88540-37041.63899-37614.12481 -1078.49845   291.18282   162.55985
  n-local -1158.08015 -1157.76233 -1157.16821    -3.12480     3.52377     3.70796
  augment   580.37456   582.94486   580.19981     2.23644    -2.08768    -0.75317
  Kinetic  7496.91544  7491.60431  7476.80651   -17.82364    21.08240    14.26648
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -3.27184    -3.30090    -3.30447    -0.02018     0.00400    -0.02480
  -------------------------------------------------------------------------------------
  Total      -3.67233    -6.05409    -5.00944    -0.06362    -0.03304    -1.08328
  in kB      -1.32975    -2.19219    -1.81392    -0.02304    -0.01197    -0.39225
  external pressure =       -1.78 kB  Pullay stress =        0.00 kB


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

  length of vectors
    18.398700000 18.461400000 18.458300000     0.066700473  0.066396993  0.066378753


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.143E+02 0.718E+03 -.235E+03   0.133E+02 -.717E+03 0.235E+03   0.106E+01 -.118E+01 -.470E+00
   -.422E+02 0.557E+02 0.747E+03   0.420E+02 -.554E+02 -.747E+03   0.229E+00 -.350E+00 -.818E+00
   -.658E+03 -.295E+03 -.212E+03   0.657E+03 0.296E+03 0.213E+03   0.850E+00 -.273E+00 -.393E+00
   -.167E+02 -.635E+03 0.231E+03   0.174E+02 0.634E+03 -.231E+03   -.644E+00 0.633E+00 0.237E+00
   0.559E+03 0.312E+03 0.232E+03   -.558E+03 -.312E+03 -.232E+03   -.789E+00 -.145E+00 -.188E+00
   0.331E+01 -.121E+02 -.682E+03   -.316E+01 0.118E+02 0.681E+03   -.148E+00 0.230E+00 0.865E+00
   0.682E+03 -.381E+03 -.276E+03   -.677E+03 0.382E+03 0.272E+03   -.541E+01 -.463E+00 0.322E+01
   -.673E+03 0.412E+03 0.261E+03   0.667E+03 -.409E+03 -.258E+03   0.579E+01 -.268E+01 -.254E+01
   0.486E+02 -.787E+02 -.345E+01   -.489E+02 0.843E+02 0.176E+01   0.318E+00 -.561E+01 0.169E+01
   -.421E+02 0.837E+02 -.210E+01   0.468E+02 -.868E+02 0.251E+00   -.468E+01 0.310E+01 0.185E+01
   0.448E+02 0.257E+02 0.777E+02   -.495E+02 -.284E+02 -.800E+02   0.471E+01 0.271E+01 0.231E+01
   -.495E+02 -.270E+02 -.738E+02   0.498E+02 0.271E+02 0.797E+02   -.359E+00 -.119E+00 -.589E+01
   0.240E-01 0.551E+02 -.748E+02   -.174E-01 -.555E+02 0.807E+02   -.736E-02 0.389E+00 -.589E+01
   -.150E+01 -.510E+02 0.768E+02   0.157E+01 0.564E+02 -.792E+02   -.693E-01 -.542E+01 0.233E+01
   0.901E+02 0.102E+02 -.232E+02   -.949E+02 -.135E+02 0.223E+02   0.481E+01 0.326E+01 0.943E+00
   -.957E+02 -.111E+02 0.498E+01   0.101E+03 0.908E+01 -.724E+01   -.508E+01 0.200E+01 0.226E+01
   -.482E+02 0.163E+02 0.807E+02   0.531E+02 -.184E+02 -.832E+02   -.496E+01 0.208E+01 0.245E+01
   0.595E+02 -.749E+01 -.716E+02   -.602E+02 0.669E+01 0.774E+02   0.690E+00 0.804E+00 -.579E+01
   0.448E+02 0.818E+02 0.434E+00   -.494E+02 -.849E+02 -.226E+01   0.467E+01 0.311E+01 0.182E+01
   -.489E+02 -.781E+02 -.124E+01   0.493E+02 0.837E+02 -.546E+00   -.338E+00 -.562E+01 0.179E+01
   -.443E+02 0.809E+02 0.157E+00   0.446E+02 -.865E+02 0.154E+01   -.316E+00 0.562E+01 -.170E+01
   0.471E+02 -.792E+02 -.255E+01   -.518E+02 0.823E+02 0.439E+01   0.466E+01 -.311E+01 -.184E+01
   0.476E+02 0.253E+02 0.752E+02   -.480E+02 -.254E+02 -.811E+02   0.357E+00 0.130E+00 0.589E+01
   -.455E+02 -.267E+02 -.757E+02   0.502E+02 0.294E+02 0.781E+02   -.471E+01 -.271E+01 -.231E+01
   -.455E+02 -.797E+02 -.720E+00   0.502E+02 0.829E+02 0.255E+01   -.466E+01 -.311E+01 -.184E+01
   0.469E+02 0.795E+02 0.136E+01   -.472E+02 -.852E+02 0.415E+00   0.338E+00 0.562E+01 -.178E+01
   -.522E+02 0.107E+02 0.753E+02   0.529E+02 -.989E+01 -.811E+02   -.726E+00 -.834E+00 0.577E+01
   0.543E+02 -.133E+02 -.747E+02   -.592E+02 0.155E+02 0.772E+02   0.492E+01 -.214E+01 -.246E+01
   0.921E+02 0.791E+01 -.129E+02   -.973E+02 -.587E+01 0.151E+02   0.510E+01 -.204E+01 -.214E+01
   -.906E+02 -.127E+02 0.136E+02   0.955E+02 0.160E+02 -.128E+02   -.480E+01 -.327E+01 -.854E+00
   -.185E+00 -.532E+02 0.747E+02   0.177E+00 0.536E+02 -.806E+02   0.954E-02 -.386E+00 0.589E+01
   0.670E+00 0.523E+02 -.760E+02   -.738E+00 -.577E+02 0.783E+02   0.692E-01 0.543E+01 -.233E+01
   0.262E+02 -.115E+03 0.105E+03   -.278E+02 0.117E+03 -.113E+03   0.161E+01 -.181E+01 0.779E+01
   0.125E+03 -.163E+03 -.221E+02   -.125E+03 0.164E+03 0.218E+02   0.388E+00 -.171E+01 0.334E+00
   -.738E+02 0.192E+03 -.188E+02   0.752E+02 -.193E+03 0.183E+02   -.147E+01 0.125E+01 0.479E+00
   0.838E+02 0.476E+02 0.183E+03   -.852E+02 -.484E+02 -.184E+03   0.144E+01 0.817E+00 0.105E+01
   -.123E+03 -.679E+02 -.150E+03   0.123E+03 0.681E+02 0.152E+03   -.399E+00 -.210E+00 -.195E+01
   -.562E+00 0.138E+03 -.153E+03   0.558E+00 -.138E+03 0.155E+03   0.786E-02 0.459E+00 -.190E+01
   -.379E+01 -.944E+02 0.179E+03   0.381E+01 0.961E+02 -.180E+03   -.206E-01 -.164E+01 0.106E+01
   0.196E+03 0.450E+01 -.750E+02   -.197E+03 -.533E+01 0.748E+02   0.167E+01 0.820E+00 0.183E+00
   -.211E+03 -.426E+02 -.120E+02   0.213E+03 0.421E+02 0.113E+02   -.179E+01 0.444E+00 0.746E+00
   -.832E+02 0.323E+02 0.192E+03   0.847E+02 -.329E+02 -.193E+03   -.156E+01 0.589E+00 0.110E+01
   0.153E+03 -.191E+02 -.141E+03   -.154E+03 0.190E+02 0.143E+03   0.548E+00 0.771E-01 -.180E+01
   0.833E+02 0.189E+03 -.969E+01   -.848E+02 -.190E+03 0.927E+01   0.142E+01 0.126E+01 0.418E+00
   -.122E+03 -.161E+03 -.137E+02   0.122E+03 0.163E+03 0.132E+02   -.389E+00 -.187E+01 0.449E+00
   -.106E+03 0.173E+03 0.690E+01   0.106E+03 -.175E+03 -.653E+01   -.355E+00 0.172E+01 -.361E+00
   0.943E+02 -.178E+03 0.184E+01   -.957E+02 0.180E+03 -.138E+01   0.139E+01 -.121E+01 -.448E+00
   0.116E+03 0.619E+02 0.157E+03   -.117E+03 -.621E+02 -.159E+03   0.398E+00 0.217E+00 0.191E+01
   -.887E+02 -.523E+02 -.175E+03   0.902E+02 0.532E+02 0.176E+03   -.144E+01 -.826E+00 -.107E+01
   -.892E+02 -.181E+03 0.883E+01   0.906E+02 0.182E+03 -.839E+01   -.140E+01 -.127E+01 -.428E+00
   0.114E+03 0.168E+03 0.134E+02   -.114E+03 -.170E+03 -.129E+02   0.383E+00 0.187E+01 -.423E+00
   -.119E+03 0.354E+02 0.161E+03   0.120E+03 -.354E+02 -.162E+03   -.498E+00 -.454E-01 0.174E+01
   0.114E+03 -.165E+02 -.169E+03   -.116E+03 0.171E+02 0.171E+03   0.155E+01 -.605E+00 -.113E+01
   0.200E+03 0.309E+02 -.300E+02   -.202E+03 -.305E+02 0.305E+02   0.185E+01 -.354E+00 -.527E+00
   -.202E+03 -.155E+02 0.292E+02   0.204E+03 0.161E+02 -.292E+02   -.163E+01 -.681E+00 -.700E-01
   -.144E+01 -.130E+03 0.154E+03   0.144E+01 0.130E+03 -.156E+03   -.352E-02 -.444E+00 0.190E+01
   0.715E+00 0.101E+03 -.176E+03   -.732E+00 -.103E+03 0.177E+03   0.146E-01 0.166E+01 -.105E+01
   0.209E+03 0.120E+03 -.168E+03   -.213E+03 -.122E+03 0.171E+03   0.415E+01 0.207E+01 -.331E+01
   0.777E+02 0.407E+02 -.610E+02   -.782E+02 -.410E+02 0.614E+02   0.530E+00 0.246E+00 -.415E+00
   -.206E+03 -.108E+03 0.168E+03   0.210E+03 0.111E+03 -.171E+03   -.398E+01 -.239E+01 0.331E+01
   -.712E+02 -.374E+02 0.589E+02   0.718E+02 0.378E+02 -.594E+02   -.576E+00 -.337E+00 0.471E+00
   -.633E+01 0.235E+03 0.160E+03   0.626E+01 -.240E+03 -.163E+03   0.676E-01 0.467E+01 0.325E+01
   -.350E+01 0.796E+02 0.529E+02   0.350E+01 -.803E+02 -.534E+02   -.272E-02 0.692E+00 0.481E+00
   -.247E+02 -.203E+03 -.240E+03   0.241E+02 0.208E+03 0.243E+03   0.680E+00 -.491E+01 -.288E+01
   -.114E+02 -.708E+02 -.103E+03   0.113E+02 0.714E+02 0.103E+03   0.741E-01 -.603E+00 -.431E+00
   0.238E+03 -.586E+02 0.187E+03   -.242E+03 0.610E+02 -.190E+03   0.429E+01 -.241E+01 0.307E+01
   0.955E+02 -.997E+01 0.709E+02   -.962E+02 0.102E+02 -.714E+02   0.758E+00 -.269E+00 0.516E+00
   -.203E+03 0.128E+03 -.154E+03   0.207E+03 -.130E+03 0.157E+03   -.394E+01 0.231E+01 -.332E+01
   -.694E+02 0.452E+02 -.504E+02   0.699E+02 -.455E+02 0.509E+02   -.556E+00 0.327E+00 -.456E+00
   -.188E+03 -.107E+03 0.153E+03   0.192E+03 0.109E+03 -.156E+03   -.400E+01 -.233E+01 0.324E+01
   -.545E+02 -.321E+02 0.444E+02   0.550E+02 0.324E+02 -.448E+02   -.466E+00 -.321E+00 0.388E+00
   0.195E+03 0.102E+03 -.154E+03   -.199E+03 -.105E+03 0.157E+03   0.401E+01 0.240E+01 -.327E+01
   0.642E+02 0.318E+02 -.493E+02   -.648E+02 -.322E+02 0.497E+02   0.583E+00 0.336E+00 -.473E+00
   0.190E+03 -.113E+03 0.156E+03   -.194E+03 0.115E+03 -.159E+03   0.396E+01 -.238E+01 0.333E+01
   0.607E+02 -.357E+02 0.505E+02   -.612E+02 0.361E+02 -.510E+02   0.563E+00 -.339E+00 0.480E+00
   -.192E+03 0.105E+03 -.154E+03   0.196E+03 -.108E+03 0.157E+03   -.379E+01 0.295E+01 -.348E+01
   -.549E+02 0.362E+02 -.472E+02   0.555E+02 -.367E+02 0.477E+02   -.613E+00 0.481E+00 -.538E+00
   -.155E+01 0.214E+03 0.160E+03   0.153E+01 -.219E+03 -.163E+03   0.203E-01 0.529E+01 0.291E+01
   0.350E+00 0.652E+02 0.445E+02   -.343E+00 -.661E+02 -.451E+02   -.368E-02 0.928E+00 0.526E+00
   -.104E+00 -.222E+03 -.155E+03   0.168E+00 0.227E+03 0.158E+03   -.677E-01 -.467E+01 -.322E+01
   -.201E+00 -.710E+02 -.499E+02   0.208E+00 0.717E+02 0.503E+02   -.967E-02 -.651E+00 -.452E+00
   -.249E+01 0.488E+02 -.349E+01   0.301E+01 -.502E+02 0.378E+01   -.518E+00 0.140E+01 -.289E+00
   -.136E+02 0.763E+01 0.383E+01   0.125E+02 -.670E+01 -.353E+01   0.108E+01 -.927E+00 -.297E+00
   0.445E+03 -.873E+02 -.232E+03   -.456E+03 0.126E+03 0.226E+03   0.115E+02 -.383E+02 0.644E+01
   0.126E+03 0.466E+03 -.235E+03   -.103E+03 -.500E+03 0.233E+03   -.228E+02 0.343E+02 0.217E+01
   -.127E+03 -.602E+02 0.506E+03   0.102E+03 0.464E+02 -.536E+03   0.251E+02 0.137E+02 0.300E+02
   -.466E+03 -.233E+03 -.259E+02   0.482E+03 0.242E+03 0.630E+02   -.168E+02 -.826E+01 -.371E+02
   -.876E+01 0.516E+03 -.423E+02   0.886E+01 -.534E+03 0.799E+02   -.990E-01 0.182E+02 -.376E+02
   -.228E+02 0.146E+03 0.494E+03   0.235E+02 -.118E+03 -.524E+03   -.760E+00 -.288E+02 0.300E+02
   0.249E+03 -.117E+03 -.493E+03   -.283E+03 0.964E+02 0.500E+03   0.349E+02 0.204E+02 -.734E+01
   -.401E+03 -.343E+03 -.229E+03   0.442E+03 0.346E+03 0.218E+03   -.411E+02 -.322E+01 0.111E+02
   0.902E+02 -.840E+02 0.546E+03   -.615E+02 0.791E+02 -.577E+03   -.287E+02 0.488E+01 0.310E+02
   0.547E+03 -.979E+01 0.297E+01   -.565E+03 0.324E+01 0.336E+02   0.173E+02 0.656E+01 -.366E+02
   -.116E+03 0.459E+03 -.221E+03   0.903E+02 -.492E+03 0.218E+03   0.256E+02 0.327E+02 0.306E+01
   -.468E+03 -.888E+02 -.192E+03   0.485E+03 0.127E+03 0.186E+03   -.169E+02 -.378E+02 0.566E+01
   -.405E+03 0.136E+03 0.207E+03   0.416E+03 -.175E+03 -.200E+03   -.109E+02 0.389E+02 -.623E+01
   -.100E+03 -.442E+03 0.213E+03   0.759E+02 0.475E+03 -.210E+03   0.242E+02 -.333E+02 -.352E+01
   0.437E+03 0.227E+03 0.409E+02   -.454E+03 -.235E+03 -.781E+02   0.163E+02 0.880E+01 0.372E+02
   0.123E+03 0.442E+02 -.475E+03   -.982E+02 -.294E+02 0.505E+03   -.245E+02 -.149E+02 -.299E+02
   0.113E+03 -.432E+03 0.207E+03   -.882E+02 0.464E+03 -.202E+03   -.250E+02 -.329E+02 -.476E+01
   0.426E+03 0.115E+03 0.225E+03   -.443E+03 -.153E+03 -.222E+03   0.163E+02 0.380E+02 -.308E+01
   -.458E+03 0.147E+03 0.220E+02   0.473E+03 -.146E+03 -.567E+02   -.155E+02 -.121E+01 0.347E+02
   -.798E+02 0.808E+02 -.502E+03   0.527E+02 -.701E+02 0.533E+03   0.271E+02 -.107E+02 -.311E+02
   0.346E+03 0.328E+03 0.193E+03   -.387E+03 -.326E+03 -.186E+03   0.420E+02 -.159E+01 -.708E+01
   -.290E+03 0.234E+03 0.305E+03   0.326E+03 -.221E+03 -.308E+03   -.357E+02 -.136E+02 0.231E+01
   0.634E+01 -.489E+03 0.402E+02   -.664E+01 0.507E+03 -.777E+02   0.301E+00 -.179E+02 0.376E+02
   0.214E+01 -.131E+03 -.479E+03   -.248E+01 0.103E+03 0.509E+03   0.346E+00 0.284E+02 -.302E+02
   0.755E+02 -.685E+03 0.129E+03   -.623E+02 0.695E+03 -.979E+02   -.132E+02 -.104E+02 -.312E+02
 -----------------------------------------------------------------------------------------------
   0.625E+01 0.122E+02 0.272E+02   0.441E-12 -.796E-12 -.114E-12   -.626E+01 -.122E+02 -.272E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.18402      3.52960      4.43945        -0.000894     -0.005031      0.002133
      9.18004      5.34834      1.83420         0.002180      0.000292      0.002143
     10.79980      6.28214      4.44924        -0.001514      0.000189     -0.002027
     27.71836     17.78490     10.64552        -0.000901     -0.000489      0.000984
     26.05109     15.00776     10.65771         0.001675      0.000444     -0.000570
     27.65707     15.94379     13.30460         0.000103     -0.000109     -0.002534
      7.63611      6.54707      4.39571         0.000718     -0.002447     -0.000056
     29.30068     14.94922     10.67363        -0.001750      0.002288     -0.003236
     22.82112      5.18698      6.81521        -0.002867     -0.002159      0.001884
     15.81467     17.41362      6.76388        -0.002626      0.000330      0.002591
     21.06925     12.16775     14.05149         0.000308      0.000859      0.000691
     13.97711      8.08618      2.49203        -0.000113      0.002998     -0.000964
     18.45918     15.76682      2.49967        -0.000716      0.000649     -0.001352
     18.47220      7.57519     14.05568         0.000181      0.000584     -0.001081
     25.58840      9.12509      7.38601         0.001669      0.000396      0.003342
     11.41614      9.67537      6.84164        -0.000952      0.000425      0.001550
     15.80284     12.22550     14.04334        -0.001081      0.001838      0.001304
     22.54625      7.47792      2.50703        -0.000871      0.002857     -0.002441
     21.13794     17.25615      6.77867         0.001595      0.000317     -0.000202
     14.00454      5.01778      6.79824         0.000510      0.000979     -0.001658
     14.04567     16.38427      8.20643        -0.002291      0.000250      0.000746
     21.04985      4.15644      8.26037        -0.002849     -0.001439     -0.000622
     22.83104     13.21507     12.59996        -0.000893      0.000499      0.000705
     15.73812      9.13474      1.04074        -0.000842      0.002421     -0.001159
     15.76269      4.00125      8.27083        -0.000446      0.000494     -0.001390
     22.89808     16.23842      8.24604         0.001070      0.001265     -0.000230
     14.07853     13.42080     12.68232         0.001417     -0.000881      0.002606
     20.82066      8.68087      1.14561         0.003313      0.002164     -0.001613
     25.47045     11.29311      8.63873         0.000720     -0.001732      0.002291
     11.30486     11.83262      8.10271        -0.002186     -0.001371      0.000247
     18.43977      5.52770     12.60766         0.001324      0.000229     -0.000150
     18.42789     13.72014      1.05178         0.000882      0.000558     -0.000487
      7.93450      8.39084      2.78406         0.002672     -0.020867     -0.018267
     22.89034      4.14397      7.12371         0.003336     -0.003630     -0.002229
     14.95852     17.99798      7.09707        -0.000536      0.004451     -0.003251
     21.93327     12.66523     14.48995        -0.002702      0.000384     -0.000588
     13.89884      8.05745      1.40611        -0.001436     -0.004371     -0.000530
     18.45804     15.85174      1.41365         0.003798      0.003786      0.000990
     18.45957      6.57979     14.49769        -0.001697      0.003490      0.004930
     26.48499      9.72074      7.55457         0.001688     -0.002899      0.002484
     10.47218     10.03297      7.25012         0.003348     -0.003633     -0.000106
     14.89361     12.60549     14.50694         0.003147     -0.001545      0.005887
     22.68266      7.62104      1.43543        -0.000015     -0.000361      0.003197
     21.99564     17.84087      7.10893        -0.005658     -0.000796      0.001212
     13.93057      3.98004      7.12072        -0.003716      0.000546     -0.003566
     13.97625     17.42684      7.89812        -0.000464     -0.004528      0.001322
     21.90574      3.57088      7.92690        -0.007734      0.005958      0.007145
     22.90874     13.24569     13.68595         0.000736      0.002417     -0.004809
     14.87367      8.63815      0.60222         0.005643      0.006770      0.002783
     14.90622      3.41597      7.93822         0.006846      0.003461      0.000160
     22.97225     17.27646      7.92452        -0.001500     -0.013547      0.002286
     13.93611     13.27167     13.75195         0.000630      0.000722     -0.002586
     21.72493      8.29105      0.67986        -0.005599      0.002594     -0.002392
     26.41885     10.92633      8.24818        -0.000803      0.005403      0.008626
     10.40865     11.23314      7.94747         0.002368      0.000739      0.002043
     18.44143      5.44315     13.69372         0.000879     -0.001981     -0.003756
     18.44066     14.71546      0.60959        -0.002416     -0.008551      0.001439
      6.66755      3.96186      5.83592        -0.002381      0.006238     -0.000410
      5.59012      3.38014      6.70074         0.004258     -0.008879     -0.003202
     11.74173      6.80417      1.68912        -0.002386      0.001347      0.001611
     12.79238      7.42237      0.82210        -0.000767      0.007122      0.006745
      9.21477      2.39148      1.69618        -0.000777      0.009029      0.006569
      9.20109      1.16564      0.83162        -0.001850      0.008204      0.002714
      9.39462      8.02213      6.22347         0.001945      0.002768      0.002226
      9.31208      9.26572      7.04424         0.004409      0.006880     -0.000624
      6.53728      6.50428      1.63216        -0.005109      0.001660     -0.002442
      5.45265      7.13518      0.82587        -0.000857      0.002147      0.006491
     11.77750      3.82819      5.82475         0.000982     -0.000458     -0.004904
     12.83044      3.21565      6.69987         0.002477      0.001773      0.000112
     30.22064     17.56305      9.18232         0.007067      0.003785     -0.007229
     31.27471     18.18834      8.32178        -0.002450      0.007253     -0.002160
     25.06414     14.50823     13.40715        -0.000830     -0.000835      0.006901
     24.01370     13.88351     14.26998        -0.000392      0.002943      0.002680
     25.12149     17.42701      9.22424         0.001137      0.002264     -0.001386
     24.07195     18.04070      8.34627        -0.004922     -0.001067      0.000254
     30.15923     14.51512     13.56504         0.009145     -0.009386      0.003055
     31.17486     13.77767     14.36410        -0.006278      0.006452     -0.002788
     27.50588     12.98437      9.19141        -0.005001     -0.000889     -0.002746
     27.57916     11.69585      8.45011         0.006144     -0.000103      0.000445
     27.67975     18.90147     13.41339        -0.002631      0.003935      0.003535
     27.69820     20.12927     14.27573        -0.001550      0.000352      0.001737
      9.10058      5.42274      3.82460         0.002533     -0.007163     -0.000852
     27.72024     15.88849     11.31110        -0.001925     -0.000998      0.000673
      6.57943      5.17983      5.46772         0.000873     -0.000244      0.002050
      7.61859      3.16182      5.52607        -0.001630     -0.006874      0.001643
     10.75333      6.25277      1.09698        -0.001285     -0.001525      0.001790
     11.91655      6.87363      2.95055        -0.000762      0.003086      0.001264
      9.21281      2.21876      2.96121        -0.001264     -0.001730     -0.001639
      9.22723      3.52180      1.10065        -0.000429     -0.000954      0.001413
      8.35046      7.28217      6.10256        -0.006182      0.007879     -0.005341
     10.52077      7.77075      5.67864         0.004039     -0.008786      0.004812
      7.61626      6.20494      1.01400         0.004405     -0.005431     -0.003242
      6.35401      6.33139      2.89169        -0.004580     -0.003367      0.000029
     10.77950      3.09473      5.50868         0.000093     -0.001977      0.003090
     11.95662      5.03687      5.45976        -0.001047     -0.002060     -0.005540
     30.34970     16.34089      9.51704        -0.002159      0.000368     -0.000679
     29.23724     18.31279      9.53219        -0.006801      0.004757      0.004151
     24.90543     14.42192     12.14362         0.001447      0.002091     -0.000948
     26.03848     15.07855     14.00335         0.002225      0.001676     -0.001750
     26.09808     18.16828      9.57996        -0.000114      0.003238      0.000855
     24.95635     16.20275      9.54965        -0.001507     -0.002923     -0.001513
     30.35217     14.63131     12.29768         0.000385     -0.002792     -0.003681
     29.14185     14.99268     14.17565        -0.006196      0.001610      0.003496
     26.36091     13.37833      9.60371        -0.002324      0.000621      0.003208
     28.59808     13.63582      9.38920         0.001794      0.003058      0.000931
     27.67682     19.07123     12.14845         0.000070      0.002317     -0.002002
     27.66832     17.77468     14.01565         0.003124     -0.001084      0.001372
      8.13634      8.19823      3.71601         0.023149     -0.017008     -0.024638
 -----------------------------------------------------------------------------------
    total drift:                               -0.002901      0.003686      0.004067


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -752.29455753 eV

  energy  without entropy=     -752.29455753  energy(sigma->0) =     -752.29455753
 


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


    POTLOK:  cpu time    0.8721: real time    0.8729


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


 stress matrix after NEB project (eV)
     -3.67233     -0.06362     -1.08328
     -0.06362     -6.05409     -0.03304
     -1.08328     -0.03304     -5.00944
  FORCES: max atom, RMS     0.037844    0.007264
  FORCE total and by dimension    0.075490    0.024638
  Stress total and by dimension    8.808507    6.054092
 writing wavefunctions
     LOOP+:  cpu time  276.2685: real time  277.4990
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.425   0.462   9.896  10.783
  2        0.426   0.462   9.896  10.784
  3        0.424   0.457   9.896  10.777
  4        0.421   0.448   9.892  10.761
  5        0.424   0.459   9.895  10.779
  6        0.424   0.459   9.896  10.779
  7        0.284   6.309   4.058  10.652
  8        0.238   6.224   4.129  10.590
  9        0.642   0.047   0.000   0.688
 10        0.642   0.047   0.000   0.689
 11        0.641   0.047   0.000   0.689
 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        0.642   0.047   0.000   0.689
 16        0.642   0.047   0.000   0.689
 17        0.641   0.047   0.000   0.689
 18        0.641   0.047   0.000   0.688
 19        0.641   0.047   0.000   0.688
 20        0.641   0.047   0.000   0.689
 21        0.642   0.047   0.000   0.689
 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   0.689
 28        0.641   0.047   0.000   0.688
 29        0.641   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        0.626   0.120   0.000   0.746
 34        0.870   1.766   0.000   2.637
 35        0.872   1.769   0.000   2.640
 36        0.872   1.769   0.000   2.641
 37        0.872   1.770   0.000   2.641
 38        0.871   1.768   0.000   2.639
 39        0.871   1.767   0.000   2.639
 40        0.871   1.766   0.000   2.637
 41        0.872   1.768   0.000   2.640
 42        0.871   1.768   0.000   2.639
 43        0.871   1.766   0.000   2.637
 44        0.871   1.768   0.000   2.640
 45        0.871   1.768   0.000   2.639
 46        0.871   1.770   0.000   2.641
 47        0.870   1.765   0.000   2.636
 48        0.872   1.769   0.000   2.641
 49        0.872   1.770   0.000   2.641
 50        0.871   1.768   0.000   2.639
 51        0.871   1.768   0.000   2.639
 52        0.871   1.769   0.000   2.640
 53        0.870   1.767   0.000   2.637
 54        0.870   1.766   0.000   2.636
 55        0.871   1.769   0.000   2.640
 56        0.871   1.768   0.000   2.639
 57        0.871   1.768   0.000   2.639
 58        0.860   1.689   0.000   2.550
 59        0.866   1.767   0.000   2.633
 60        0.862   1.692   0.000   2.555
 61        0.867   1.771   0.000   2.638
 62        0.862   1.689   0.000   2.551
 63        0.866   1.767   0.000   2.633
 64        0.862   1.687   0.000   2.549
 65        0.866   1.770   0.000   2.635
 66        0.862   1.691   0.000   2.552
 67        0.865   1.771   0.000   2.636
 68        0.862   1.691   0.000   2.552
 69        0.866   1.767   0.000   2.633
 70        0.860   1.690   0.000   2.550
 71        0.866   1.767   0.000   2.633
 72        0.862   1.692   0.000   2.555
 73        0.867   1.771   0.000   2.638
 74        0.862   1.689   0.000   2.551
 75        0.866   1.768   0.000   2.634
 76        0.859   1.694   0.000   2.553
 77        0.865   1.769   0.000   2.634
 78        0.860   1.692   0.000   2.552
 79        0.865   1.770   0.000   2.635
 80        0.862   1.689   0.000   2.551
 81        0.866   1.767   0.000   2.633
 82        1.549   3.466   0.000   5.015
 83        1.548   3.464   0.000   5.012
 84        1.568   3.579   0.000   5.147
 85        1.566   3.578   0.000   5.144
 86        1.567   3.576   0.000   5.142
 87        1.567   3.577   0.000   5.144
 88        1.567   3.572   0.000   5.139
 89        1.567   3.573   0.000   5.140
 90        1.570   3.571   0.000   5.141
 91        1.570   3.571   0.000   5.140
 92        1.569   3.569   0.000   5.138
 93        1.570   3.571   0.000   5.141
 94        1.567   3.572   0.000   5.139
 95        1.567   3.574   0.000   5.142
 96        1.567   3.576   0.000   5.143
 97        1.567   3.566   0.000   5.133
 98        1.567   3.576   0.000   5.143
 99        1.567   3.576   0.000   5.143
100        1.567   3.573   0.000   5.140
101        1.567   3.575   0.000   5.142
102        1.566   3.579   0.000   5.144
103        1.569   3.566   0.000   5.135
104        1.569   3.566   0.000   5.135
105        1.566   3.578   0.000   5.144
106        1.567   3.573   0.000   5.140
107        1.567   3.575   0.000   5.141
108        1.567   3.520   0.000   5.088
------------------------------------------------
tot      103.000 196.686  67.558 367.245
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.002  -0.001  -0.001  -0.004
  2       -0.002  -0.001  -0.001  -0.004
  3       -0.002  -0.001  -0.001  -0.004
  4        0.001   0.001   0.001   0.004
  5        0.002   0.002   0.002   0.005
  6        0.002   0.002   0.002   0.005
  7       -0.022  -0.023  -2.717  -2.762
  8        0.038   0.040   3.331   3.409
  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       -0.008  -0.000   0.000  -0.008
 34       -0.000  -0.003   0.000  -0.003
 35       -0.000  -0.002   0.000  -0.003
 36       -0.000  -0.000   0.000  -0.000
 37       -0.000  -0.000   0.000  -0.000
 38       -0.000  -0.000   0.000  -0.000
 39       -0.000  -0.000   0.000  -0.000
 40       -0.000  -0.004   0.000  -0.005
 41       -0.000  -0.003   0.000  -0.003
 42       -0.000  -0.003   0.000  -0.004
 43       -0.000  -0.005   0.000  -0.005
 44       -0.000  -0.000   0.000  -0.000
 45       -0.000  -0.000   0.000  -0.000
 46        0.000   0.004   0.000   0.004
 47        0.000   0.004   0.000   0.004
 48        0.000   0.000   0.000   0.000
 49        0.000   0.000   0.000   0.000
 50        0.000   0.000   0.000   0.000
 51        0.000   0.000   0.000   0.000
 52        0.001   0.008   0.000   0.008
 53        0.001   0.009   0.000   0.009
 54        0.000   0.007   0.000   0.008
 55        0.000   0.007   0.000   0.007
 56        0.000   0.000   0.000   0.000
 57        0.000   0.000   0.000   0.000
 58       -0.002  -0.012   0.000  -0.014
 59        0.001   0.006   0.000   0.007
 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        0.000   0.000   0.000   0.000
 64       -0.002  -0.010   0.000  -0.012
 65        0.001   0.010   0.000   0.011
 66       -0.002  -0.010   0.000  -0.012
 67        0.001   0.013   0.000   0.014
 68       -0.000   0.000   0.000  -0.000
 69        0.000   0.000   0.000   0.000
 70        0.002   0.018   0.000   0.021
 71        0.000  -0.003   0.000  -0.002
 72        0.000   0.000   0.000   0.000
 73       -0.000  -0.000   0.000  -0.000
 74        0.000   0.000   0.000   0.000
 75       -0.000  -0.000   0.000  -0.000
 76        0.005   0.039   0.000   0.044
 77       -0.001  -0.007   0.000  -0.008
 78        0.004   0.035   0.000   0.039
 79       -0.001  -0.006   0.000  -0.007
 80        0.000   0.000   0.000   0.000
 81       -0.000  -0.000   0.000  -0.000
 82        0.001   0.001   0.000   0.003
 83       -0.001   0.005   0.000   0.003
 84       -0.001   0.012   0.000   0.011
 85       -0.000  -0.008   0.000  -0.008
 86       -0.000  -0.000   0.000  -0.000
 87       -0.000  -0.000   0.000  -0.000
 88       -0.000   0.000   0.000   0.000
 89       -0.000   0.000   0.000   0.000
 90       -0.001   0.016   0.000   0.016
 91       -0.000  -0.006   0.000  -0.006
 92       -0.000  -0.008   0.000  -0.008
 93       -0.000   0.021   0.000   0.021
 94       -0.000   0.000   0.000   0.000
 95       -0.000   0.000   0.000   0.000
 96        0.004   0.011   0.000   0.015
 97        0.000   0.009   0.000   0.009
 98        0.000   0.000   0.000   0.000
 99        0.000   0.000   0.000   0.000
100        0.000  -0.000   0.000  -0.000
101        0.000  -0.000   0.000  -0.000
102        0.001  -0.031   0.000  -0.030
103        0.000   0.021   0.000   0.021
104        0.000   0.018   0.000   0.018
105        0.001  -0.028   0.000  -0.027
106        0.000  -0.000   0.000  -0.000
107        0.000  -0.000   0.000   0.000
108       -0.001  -0.001   0.000  -0.002
------------------------------------------------
tot        0.017   0.141   0.617   0.776
 

 total amount of memory used by VASP on root node   286973. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      55111. kBytes
   fftplans  :      15967. kBytes
   grid      :      46623. kBytes
   one-center:        342. kBytes
   wavefun   :     138930. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      418.317
                            User time (sec):      413.484
                          System time (sec):        4.832
                         Elapsed time (sec):      422.294
  
                   Maximum memory used (kb):      487140.
                   Average memory used (kb):           0.
  
                          Minor page faults:       130167
                          Major page faults:           10
                 Voluntary context switches:         7514
