 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.09.01  03:16:32
 running on   56 total cores
 distrk:  each k-point on   56 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  14 cores,    4 groups


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


 INCAR:
 POTCAR:    PAW_PBE Zn 06Sep2000                  
 POTCAR:    PAW_PBE Cr_pv 02Aug2007               
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Zn 06Sep2000                  
   VRHFIN =Zn: d10 p2                                                           
   LEXCH  = PE                                                                  
   EATOM  =  1748.8345 eV,  128.5357 Ry                                         
                                                                                
   TITEL  = PAW_PBE Zn 06Sep2000                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   65.390; ZVAL   =   12.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.400; RWIGS  =    1.270    wigner-seitz radius (au A)           
   ENMAX  =  276.723; ENMIN  =  207.542 eV                                      
   RCLOC  =    1.828    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  575.892                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.347    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.324    radius for radial grids                                 
   RDEPT  =    1.788    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -9524.6913   2.0000                                         
     2  0  0.50     -1158.1882   2.0000                                         
     2  1  1.50     -1003.8506   6.0000                                         
     3  0  0.50      -129.2194   2.0000                                         
     3  1  1.50       -83.3890   6.0000                                         
     3  2  2.50       -10.1410  10.0000                                         
     4  0  0.50        -5.9785   2.0000                                         
     4  1  0.50        -4.0817   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2    -10.1410010     23  2.300                                             
     2    -11.5015836     23  2.300                                             
     0     -5.9785163     23  2.300                                             
     0      1.1858015     23  2.300                                             
     1     -2.7211652     23  2.300                                             
     1     13.2444212     23  2.300                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE Cr_pv 02Aug2007               
   VRHFIN =Cr : p6d5s1                                                          
   LEXCH  = PE                                                                  
   EATOM  =  1647.9177 eV,  121.1185 Ry                                         
                                                                                
   TITEL  = PAW_PBE Cr_pv 02Aug2007                                             
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.080    partial core radius                                     
   POMASS =   51.996; ZVAL   =   12.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.500; RWIGS  =    1.323    wigner-seitz radius (au A)           
   ENMAX  =  265.681; ENMIN  =  199.261 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  519.424                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.356    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.447    radius for radial grids                                 
   RDEPT  =    1.882    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    8 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -5880.4963   2.0000                                         
     2  0  0.50      -667.0865   2.0000                                         
     2  1  1.50      -560.6250   6.0000                                         
     3  0  0.50       -73.9860   2.0000                                         
     3  1  1.50       -45.4378   6.0000                                         
     3  2  2.50        -2.9137   5.0000                                         
     4  0  0.50        -4.0071   1.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     1    -45.4377911     23  2.000                                             
     1      1.3605826     23  2.000                                             
     2     -2.9136672     23  2.300                                             
     2     -4.2742498     23  2.300                                             
     0     -4.0071320     23  2.300                                             
     0      9.4498803     23  2.300                                             
     3      2.7211652     23  2.300                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  644.873                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508458     23  1.200                                             
     0     -8.2022199     23  1.200                                             
     1     -5.2854383     23  1.500                                             
     1     34.0145650     23  1.500                                             
     2     -5.4423304      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE O 08Apr2002                   
   VRHFIN =O: s2p4                                                              
   LEXCH  = PE                                                                  
   EATOM  =   432.3788 eV,   31.7789 Ry                                         
                                                                                
   TITEL  = PAW_PBE O 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.520    outmost cutoff radius                                   
   RWIGS  =    1.550; RWIGS  =    0.820    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  605.392                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.553    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.550    radius for radial grids                                 
   RDEPT  =    1.329    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -514.6923   2.0000                                         
     2  0  0.50       -23.9615   2.0000                                         
     2  1  0.50        -9.0305   4.0000                                         
     3  2  1.50        -9.5241   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -23.9615318     23  1.200                                             
     0     -9.5240782     23  1.200                                             
     1     -9.0304911     23  1.520                                             
     1      8.1634956     23  1.520                                             
     2     -9.5240782      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 

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

  PAW_PBE Zn 06Sep2000                  :
 energy of atom  1       EATOM=-1748.8345
 kinetic energy error for atom=    0.0029 (will be added to EATOM!!)
  PAW_PBE Cr_pv 02Aug2007               :
 energy of atom  2       EATOM=-1647.9177
 kinetic energy error for atom=    0.0057 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0014 (will be added to EATOM!!)
  PAW_PBE C 08Apr2002                   :
 energy of atom  4       EATOM= -147.1560
 kinetic energy error for atom=    0.0071 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  5       EATOM= -432.3788
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)
 
 
 POSCAR: Zn Cr  H  C  O                          
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

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

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


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


 ion  position               nearest neighbor table
   1  0.288  0.123  0.295-  84 1.93  93 1.98  87 1.98  81 1.99
   2  0.289  0.295  0.121-  85 1.96  91 1.96  88 1.97  81 2.00
   3  0.290  0.294  0.295-  90 1.96  86 1.96  94 1.97  81 2.00
   4  0.707  0.880  0.707-  96 1.96  99 1.97 105 1.98  82 2.02
   5  0.704  0.706  0.707- 100 1.96  97 1.96 103 1.97  82 2.00
   6  0.703  0.706  0.883- 106 1.96  98 1.96 102 1.97  82 2.00
   7  0.111  0.321  0.286- 107 1.60  81 1.95  92 2.01  89 2.04  83 2.14
   8  0.882  0.702  0.708-  82 1.94 101 1.96 104 1.97  95 2.07
   9  0.925  0.174  0.453-  33 1.09
  10  0.159  0.941  0.449-  34 1.09
  11  0.448  0.453  0.933-  35 1.09
  12  0.449  0.451  0.165-  36 1.09
  13  0.450  0.933  0.166-  37 1.09
  14  0.451  0.165  0.933-  38 1.09
  15  0.938  0.410  0.489-  39 1.09
  16  0.162  0.456  0.454-  40 1.09
  17  0.159  0.457  0.932-  41 1.09
  18  0.933  0.413  0.166-  42 1.09
  19  0.453  0.932  0.450-  43 1.09
  20  0.451  0.165  0.451-  44 1.09
  21  0.064  0.845  0.545-  45 1.09
  22  0.829  0.078  0.548-  46 1.09
  23  0.543  0.550  0.836-  47 1.09
  24  0.544  0.549  0.069-  48 1.09
  25  0.546  0.069  0.549-  49 1.09
  26  0.548  0.836  0.547-  50 1.09
  27  0.058  0.562  0.842-  51 1.09
  28  0.832  0.519  0.076-  52 1.09
  29  0.835  0.518  0.573-  53 1.09
  30  0.060  0.563  0.538-  54 1.09
  31  0.546  0.069  0.837-  55 1.09
  32  0.545  0.836  0.070-  56 1.09
  33  0.955  0.102  0.473-   9 1.09  46 1.39  58 1.40
  34  0.087  0.971  0.471-  10 1.09  45 1.39  58 1.41
  35  0.469  0.474  0.962-  11 1.09  47 1.39  60 1.40
  36  0.470  0.473  0.093-  12 1.09  48 1.39  60 1.40
  37  0.471  0.962  0.094-  13 1.09  56 1.39  62 1.40
  38  0.472  0.093  0.962-  14 1.09  55 1.39  62 1.40
  39  0.964  0.443  0.501-  15 1.09  53 1.39  64 1.40
  40  0.091  0.469  0.481-  16 1.09  54 1.39  64 1.41
  41  0.088  0.470  0.963-  17 1.09  51 1.39  66 1.41
  42  0.960  0.445  0.095-  18 1.09  52 1.39  66 1.40
  43  0.474  0.961  0.472-  19 1.09  50 1.39  68 1.40
  44  0.472  0.093  0.473-  20 1.09  49 1.39  68 1.40
  45  0.034  0.917  0.524-  21 1.09  34 1.39  70 1.40
  46  0.901  0.049  0.526-  22 1.09  33 1.39  70 1.41
  47  0.522  0.528  0.908-  23 1.09  35 1.39  72 1.40
  48  0.522  0.527  0.040-  24 1.09  36 1.39  72 1.40
  49  0.525  0.039  0.527-  25 1.09  44 1.39  74 1.40
  50  0.526  0.908  0.526-  26 1.09  43 1.39  74 1.40
  51  0.031  0.529  0.913-  27 1.09  41 1.39  76 1.41
  52  0.904  0.504  0.045-  28 1.09  42 1.39  76 1.41
  53  0.907  0.504  0.547-  29 1.09  39 1.39  78 1.41
  54  0.034  0.529  0.527-  30 1.09  40 1.39  78 1.41
  55  0.525  0.040  0.909-  31 1.09  38 1.39  80 1.40
  56  0.524  0.908  0.040-  32 1.09  37 1.39  80 1.40
  57  0.108  0.120  0.387-  83 1.27  84 1.28  58 1.51
  58  0.048  0.064  0.445-  33 1.40  34 1.41  57 1.51
  59  0.386  0.389  0.112-  86 1.28  85 1.28  60 1.50
  60  0.443  0.446  0.054-  36 1.40  35 1.40  59 1.50
  61  0.388  0.112  0.113-  87 1.28  88 1.28  62 1.50
  62  0.445  0.055  0.055-  37 1.40  38 1.40  61 1.50
  63  0.118  0.365  0.413-  90 1.28  89 1.28  64 1.49
  64  0.056  0.426  0.467-  39 1.40  40 1.41  63 1.49
  65  0.114  0.369  0.108-  91 1.28  92 1.28  66 1.49
  66  0.053  0.428  0.055-  42 1.40  41 1.41  65 1.49
  67  0.389  0.112  0.387-  94 1.28  93 1.28  68 1.50
  68  0.446  0.054  0.445-  43 1.40  44 1.40  67 1.50
  69  0.883  0.898  0.610-  95 1.28  96 1.28  70 1.50
  70  0.940  0.956  0.552-  45 1.40  46 1.41  69 1.50
  71  0.605  0.614  0.890-  97 1.28  98 1.28  72 1.50
  72  0.549  0.555  0.947-  48 1.40  47 1.40  71 1.50
  73  0.609  0.889  0.612-  99 1.28 100 1.28  74 1.50
  74  0.552  0.946  0.554-  49 1.40  50 1.40  73 1.50
  75  0.878  0.611  0.900- 102 1.28 101 1.29  76 1.49
  76  0.939  0.547  0.954-  51 1.41  52 1.41  75 1.49
  77  0.880  0.611  0.610- 103 1.28 104 1.29  78 1.49
  78  0.941  0.547  0.561-  54 1.41  53 1.41  77 1.49
  79  0.608  0.889  0.890- 105 1.28 106 1.28  80 1.50
  80  0.551  0.947  0.947-  55 1.40  56 1.40  79 1.50
  81  0.238  0.255  0.254-   7 1.95   1 1.99   2 2.00   3 2.00
  82  0.753  0.746  0.751-   8 1.94   6 2.00   5 2.00   4 2.02
  83  0.073  0.204  0.363-  57 1.27   7 2.14
  84  0.191  0.075  0.367-  57 1.28   1 1.93
  85  0.363  0.367  0.073-  59 1.28   2 1.96
  86  0.365  0.365  0.196-  59 1.28   3 1.96
  87  0.365  0.074  0.196-  61 1.28   1 1.98
  88  0.366  0.196  0.073-  61 1.28   2 1.97
  89  0.088  0.320  0.407-  63 1.28   7 2.04
  90  0.199  0.364  0.374-  63 1.28   3 1.96
  91  0.195  0.365  0.067-  65 1.28   2 1.96
  92  0.082  0.328  0.191-  65 1.28   7 2.01
  93  0.366  0.073  0.365-  67 1.28   1 1.98
  94  0.368  0.195  0.363-  67 1.28   3 1.97
  95  0.921  0.813  0.632-  69 1.28   8 2.07
  96  0.799  0.937  0.633-  69 1.28   4 1.96
  97  0.627  0.636  0.806-  71 1.28   5 1.96
  98  0.627  0.636  0.929-  71 1.28   6 1.96
  99  0.631  0.927  0.636-  73 1.28   4 1.97
 100  0.632  0.805  0.634-  73 1.28   5 1.96
 101  0.913  0.646  0.816-  75 1.29   8 1.96
 102  0.794  0.627  0.941-  75 1.28   6 1.97
 103  0.796  0.627  0.637-  77 1.28   5 1.97
 104  0.914  0.648  0.623-  77 1.29   8 1.97
 105  0.631  0.927  0.806-  79 1.28   4 1.98
 106  0.630  0.805  0.930-  79 1.28   6 1.96
 107  0.097  0.425  0.245-   7 1.60
 

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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


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




 Dimension of arrays:
   k-points           NKPTS =      4   k-points in BZ     NKDIM =      4   number of bands    NBANDS=    296
   number of dos      NEDOS =    301   number of ions     NIONS =    107
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  21776
   dimension x,y,z NGX =   140 NGY =  140 NGZ =  140
   dimension x,y,z NGXF=   280 NGYF=  280 NGZF=  280
   support grid    NGXF=   280 NGYF=  280 NGZF=  280
   ions per type =               6   2  24  48  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 =     474.0000    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 =  0.84E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      41.35       279.06
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.777512  1.469285  8.225064  0.604525
  Thomas-Fermi vector in A             =   1.880215
 
 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           59
 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) 
   0.28822608  0.12299225  0.29483384
   0.28901272  0.29464412  0.12120561
   0.29011482  0.29442255  0.29531442
   0.70717894  0.87977872  0.70677109
   0.70394410  0.70564436  0.70744417
   0.70265688  0.70600488  0.88326821
   0.11090049  0.32068458  0.28639644
   0.88240372  0.70222296  0.70814646
   0.92502147  0.17430186  0.45255772
   0.15917030  0.94135110  0.44916776
   0.44766103  0.45272504  0.93252324
   0.44909171  0.45115961  0.16531695
   0.44980644  0.93265124  0.16579222
   0.45117322  0.16517210  0.93291421
   0.93776504  0.40989443  0.48942448
   0.16236201  0.45595170  0.45355606
   0.15937960  0.45652088  0.93231082
   0.93337495  0.41261783  0.16628143
   0.45274393  0.93188522  0.44991917
   0.45086884  0.16474634  0.45144256
   0.06351520  0.84518179  0.54466754
   0.82896606  0.07795836  0.54836749
   0.54270386  0.55026458  0.83627272
   0.54393196  0.54889460  0.06911555
   0.54575898  0.06868444  0.54907840
   0.54789127  0.83574137  0.54729016
   0.05835487  0.56197366  0.84196071
   0.83180768  0.51885708  0.07609859
   0.83496115  0.51798524  0.57284333
   0.06017658  0.56295152  0.53774689
   0.54635932  0.06882846  0.83674666
   0.54498054  0.83625999  0.06969835
   0.95480664  0.10216731  0.47303291
   0.08676139  0.97081728  0.47116302
   0.46913804  0.47416637  0.96169139
   0.46994541  0.47330211  0.09323360
   0.47129498  0.96183170  0.09369958
   0.47206890  0.09307794  0.96223105
   0.96391688  0.44328547  0.50091000
   0.09065229  0.46931409  0.48079259
   0.08761855  0.47013992  0.96300369
   0.96010091  0.44533424  0.09517784
   0.47353016  0.96116276  0.47193169
   0.47247467  0.09263180  0.47280590
   0.03358631  0.91728837  0.52428992
   0.90141251  0.04856818  0.52631116
   0.52176018  0.52824329  0.90836270
   0.52246843  0.52745196  0.03993810
   0.52512857  0.03931391  0.52700813
   0.52628146  0.90783482  0.52601312
   0.03140507  0.52888925  0.91289703
   0.90368232  0.50447652  0.04509706
   0.90681883  0.50351923  0.54701203
   0.03378997  0.52901812  0.52726236
   0.52489187  0.03959579  0.90883996
   0.52409583  0.90833939  0.04034102
   0.10750505  0.11998300  0.38729281
   0.04805477  0.06389073  0.44487306
   0.38581306  0.38864465  0.11195109
   0.44282602  0.44645529  0.05445381
   0.38765344  0.11235582  0.11251730
   0.44483550  0.05463352  0.05507843
   0.11819677  0.36548922  0.41301856
   0.05632866  0.42578649  0.46725199
   0.11374543  0.36937041  0.10805333
   0.05253205  0.42804049  0.05466755
   0.38916956  0.11153712  0.38685338
   0.44625588  0.05396625  0.44487637
   0.88340420  0.89755654  0.60957998
   0.94025648  0.95554884  0.55248895
   0.60514265  0.61351695  0.88996516
   0.54861257  0.55533820  0.94717834
   0.60932360  0.88871883  0.61220991
   0.55246781  0.94647158  0.55401433
   0.87812303  0.61096124  0.90039061
   0.93874768  0.54711867  0.95350622
   0.87997425  0.61124934  0.61007185
   0.94121193  0.54697265  0.56064225
   0.60824483  0.88888761  0.89028643
   0.55130281  0.94677518  0.94748567
   0.23847950  0.25498709  0.25365446
   0.75306860  0.74597871  0.75068196
   0.07344464  0.20416668  0.36280369
   0.19135645  0.07543907  0.36706056
   0.36266110  0.36728007  0.07262433
   0.36505416  0.36509565  0.19573236
   0.36483450  0.07364748  0.19644659
   0.36607815  0.19621737  0.07287723
   0.08774116  0.32049995  0.40671125
   0.19896628  0.36401306  0.37421420
   0.19518221  0.36530118  0.06713547
   0.08168820  0.32798436  0.19093118
   0.36556718  0.07274462  0.36530949
   0.36844646  0.19533201  0.36333472
   0.92145736  0.81339720  0.63189652
   0.79853586  0.93663252  0.63292539
   0.62740241  0.63606764  0.80604715
   0.62686156  0.63613770  0.92947844
   0.63106652  0.92724867  0.63591774
   0.63182854  0.80484027  0.63374384
   0.91322547  0.64616969  0.81617788
   0.79418114  0.62748587  0.94080598
   0.79618148  0.62679270  0.63746039
   0.91439486  0.64764040  0.62330313
   0.63109639  0.92730675  0.80628280
   0.62970879  0.80501994  0.93021325
   0.09659146  0.42479420  0.24547792
 
 position of ions in cartesian coordinates  (Angst):
   9.17360000  3.52380000  4.44169000
   9.17213000  5.34499000  1.82597000
  10.80254000  6.26294000  4.44893000
  27.71416000 17.78484000 10.64755000
  26.04606000 15.00864000 10.65769000
  27.65379000 15.94496000 13.30649000
   7.66619000  6.63497000  4.31458000
  29.30426000 14.95774000 10.66827000
  22.82609000  5.17764000  6.81781000
  15.81718000 17.40435000  6.76674000
  21.06952000 12.16246000 14.04852000
  13.97726000  8.07696000  2.49051000
  18.45987000 15.76568000  2.49767000
  18.47117000  7.57423000 14.05441000
  25.58667000  9.13360000  7.37321000
  11.41524000  9.67899000  6.83285000
  15.79875000 12.22193000 14.04532000
  22.53896000  7.46681000  2.50504000
  21.13773000 17.25722000  6.77806000
  14.00336000  5.01920000  6.80101000
  14.04973000 16.37461000  8.20545000
  21.05253000  4.14676000  8.26119000
  22.83146000 13.21010000 12.59850000
  15.73774000  9.12798000  1.04123000
  15.76247000  4.00248000  8.27190000
  22.89836000 16.23779000  8.24496000
  14.08132000 13.42712000 12.68419000
  20.82039000  8.68544000  1.14643000
  25.47001000 11.30059000  8.62992000
  11.30699000 11.83265000  8.10119000
  18.43856000  5.52729000 12.60564000
  18.42728000 13.71837000  1.05001000
  22.89476000  4.13450000  7.12627000
  14.96187000 17.99114000  7.09810000
  21.93359000 12.65911000 14.48794000
  13.89881000  8.04892000  1.40457000
  18.45828000 15.84994000  1.41159000
  18.45853000  6.57853000 14.49607000
  26.48383000  9.72742000  7.54624000
  10.47199000 10.03645000  7.24317000
  14.88894000 12.60178000 14.50771000
  22.67568000  7.61275000  1.43386000
  21.99550000 17.84109000  7.10968000
  13.92995000  3.98108000  7.12285000
  13.97906000 17.41782000  7.89846000
  21.90867000  3.56086000  7.92891000
  22.90944000 13.24011000 13.68454000
  14.87382000  8.63126000  0.60167000
  14.90617000  3.41682000  7.93941000
  22.97230000 17.27603000  7.92442000
  13.93552000 13.27442000 13.75285000
  21.72237000  8.29180000  0.67939000
  26.41876000 10.93295000  8.24077000
  10.40975000 11.23547000  7.94324000
  18.44006000  5.44220000 13.69173000
  18.43961000 14.71362000  0.60774000
   6.67680000  3.96511000  5.83459000
   5.59600000  3.37444000  6.70204000
  11.73914000  6.79657000  1.68655000
  12.79180000  7.41511000  0.82035000
   9.21611000  2.38908000  1.69508000
   9.20104000  1.16364000  0.82976000
   9.38840000  8.02036000  6.22215000
   9.31145000  9.26994000  7.03918000
   6.51862000  6.46826000  1.62783000
   5.44211000  7.12228000  0.82357000
  11.77667000  3.82796000  5.82797000
  12.83038000  3.21603000  6.70209000
  30.22138000 17.55424000  9.18336000
  31.27653000 18.17783000  8.32328000
  25.06399000 14.50399000 13.40738000
  24.01417000 13.87807000 14.26930000
  25.12105000 17.42708000  9.22298000
  24.07167000 18.04100000  8.34626000
  30.15931000 14.51837000 13.56444000
  31.17452000 13.78035000 14.36463000
  27.50779000 12.98643000  9.19077000
  27.58072000 11.69875000  8.44611000
  27.67766000 18.90152000 13.41222000
  27.69646000 20.12833000 14.27393000
   9.10106000  5.41293000  3.82132000
  27.72429000 15.88135000 11.30907000
   6.60404000  5.17935000  5.46566000
   7.61914000  3.14696000  5.52979000
  10.75090000  6.24738000  1.09409000
  11.91461000  6.86407000  2.94872000
   9.21447000  2.21537000  2.95948000
   9.22978000  3.51799000  1.09790000
   8.35245000  7.26880000  6.12713000
  10.50145000  7.79142000  5.63756000
   7.60033000  6.18674000  1.01140000
   6.31244000  6.24624000  2.87639000
  10.78319000  3.09468000  5.50341000
  11.95468000  5.04113000  5.47366000
  30.34771000 16.32889000  9.51956000
  29.23845000 18.30158000  9.53506000
  24.90561000 14.41983000 12.14315000
  26.03924000 15.07422000 14.00265000
  26.09792000 18.16762000  9.58014000
  24.95667000 16.20207000  9.54739000
  30.35187000 14.63471000 12.29577000
  29.14236000 14.99606000 14.17330000
  26.36386000 13.37951000  9.60338000
  28.60107000 13.63738000  9.39010000
  27.67653000 19.07022000 12.14670000
  27.66454000 17.77403000 14.01372000
   7.98948000  8.08034000  3.69814000
 


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


 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 :      8543     8479

 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   389902. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      39197. kBytes
   fftplans  :      19116. kBytes
   grid      :      56739. kBytes
   one-center:        248. kBytes
   wavefun   :     244602. kBytes
 
     INWAV:  cpu time   17.4018: real time   17.4417
 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          435 (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    0.0048: real time    0.0048


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


    POTLOK:  cpu time    0.9041: real time    0.9047
    SETDIJ:  cpu time    0.0322: real time    0.0322
    TRIAL :  cpu time   37.2486: real time   37.4786
    CORREC:  cpu time   12.0886: real time   12.1239
    CHARGE:  cpu time    3.9114: real time    3.9191
    --------------------------------------------
      LOOP:  cpu time   54.2749: real time   54.5492

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7421515E+03  (-0.2737174E-05)
 number of electron     474.0000009 magnetization       6.0000000
 augmentation part       83.0149094 magnetization       3.5331509

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       282.29278017
  Ewald energy   TEWEN  =     33703.78638148
  -Hartree energ DENC   =    -62357.49219230
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1942.57461513
  PAW double counting   =     46196.22103260   -47455.80992520
  entropy T*S    EENTRO =        -0.00033834
  eigenvalues    EBANDS =     -5879.03723393
  atomic energy  EATOM  =     32825.31341371
  ---------------------------------------------------
  free energy    TOTEN  =      -742.15147054 eV

  energy without entropy =     -742.15113220  energy(sigma->0) =     -742.15130137


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




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


    POTLOK:  cpu time    0.9014: real time    0.9033
    SETDIJ:  cpu time    0.0277: real time    0.0276
    TRIAL :  cpu time   37.2298: real time   37.2871
    CORREC:  cpu time   12.1129: real time   12.1465
    CHARGE:  cpu time    3.9373: real time    3.9415
    --------------------------------------------
      LOOP:  cpu time   54.2101: real time   54.3069

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2399815E-05  (-0.1612387E-06)
 number of electron     474.0000009 magnetization       6.0000000
 augmentation part       83.0149095 magnetization       3.5331479

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       282.29278017
  Ewald energy   TEWEN  =     33703.78638148
  -Hartree energ DENC   =    -62357.48824172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1942.57475136
  PAW double counting   =     46196.22753380   -47455.81675988
  entropy T*S    EENTRO =        -0.00033883
  eigenvalues    EBANDS =     -5879.04099353
  atomic energy  EATOM  =     32825.31341371
  ---------------------------------------------------
  free energy    TOTEN  =      -742.15147294 eV

  energy without entropy =     -742.15113411  energy(sigma->0) =     -742.15130353


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




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


    POTLOK:  cpu time    0.9116: real time    0.9129
    SETDIJ:  cpu time    0.0274: real time    0.0274
    TRIAL :  cpu time   37.4281: real time   37.5013
    CORREC:  cpu time   12.0798: real time   12.0929
    CHARGE:  cpu time    3.8003: real time    3.8139
    --------------------------------------------
      LOOP:  cpu time   54.2483: real time   54.3490

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1638036E-06  (-0.5837603E-06)
 number of electron     474.0000009 magnetization       6.0000000
 augmentation part       83.0149410 magnetization       3.5331635

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       282.29278017
  Ewald energy   TEWEN  =     33703.78638148
  -Hartree energ DENC   =    -62357.48997154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1942.57471641
  PAW double counting   =     46196.22824810   -47455.81748535
  entropy T*S    EENTRO =        -0.00033528
  eigenvalues    EBANDS =     -5879.03921726
  atomic energy  EATOM  =     32825.31341371
  ---------------------------------------------------
  free energy    TOTEN  =      -742.15147311 eV

  energy without entropy =     -742.15113783  energy(sigma->0) =     -742.15130547


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


  average scaling for gradient   0.9597


 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 -41.7065       2 -41.7837       3 -41.7690       4 -41.8972       5 -41.8873
       6 -41.8889       7 -80.5906       8 -79.0274       9 -40.7997      10 -40.7388
      11 -40.8984      12 -40.8940      13 -40.9026      14 -40.9054      15 -40.9191
      16 -40.8989      17 -40.9214      18 -40.9457      19 -40.8959      20 -40.8955
      21 -40.8484      22 -40.8072      23 -40.9158      24 -40.9131      25 -40.9154
      26 -40.9048      27 -41.0329      28 -40.9491      29 -40.9321      30 -41.0140
      31 -40.9210      32 -40.9112      33 -57.6883      34 -57.6444      35 -57.7929
      36 -57.7887      37 -57.8020      38 -57.8052      39 -57.8296      40 -57.8047
      41 -57.8291      42 -57.8549      43 -57.7934      44 -57.7958      45 -57.6943
      46 -57.7004      47 -57.8030      48 -57.7998      49 -57.8079      50 -57.8008
      51 -57.8742      52 -57.8535      53 -57.8351      54 -57.8543      55 -57.8152
      56 -57.8085      57 -60.4584      58 -57.9635      59 -60.7186      60 -58.1048
      61 -60.7222      62 -58.1255      63 -60.6337      64 -58.1175      65 -60.7042
      66 -58.1497      67 -60.7073      68 -58.1144      69 -60.6104      70 -58.0213
      71 -60.7817      72 -58.1203      73 -60.7854      74 -58.1301      75 -60.8068
      76 -58.2152      77 -60.8004      78 -58.1963      79 -60.7901      80 -58.1384
      81 -79.1506      82 -79.2888      83 -79.0320      84 -79.2085      85 -79.4603
      86 -79.4561      87 -79.4451      88 -79.4568      89 -79.2903      90 -79.4286
      91 -79.4782      92 -79.4234      93 -79.4357      94 -79.4388      95 -79.3550
      96 -79.3872      97 -79.5255      98 -79.5256      99 -79.5154     100 -79.5272
     101 -79.8074     102 -79.5710     103 -79.5653     104 -79.7801     105 -79.5184
     106 -79.5316     107 -78.9883
 
 
 
 E-fermi :  -2.7446     XC(G=0):  -3.0225     alpha+bet : -1.9505


 spin component 1

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -48.2761      1.00000
      2     -47.9727      1.00000
      3     -47.7521      1.00000
      4     -47.3073      1.00000
      5     -47.1693      1.00000
      6     -46.8925      1.00000
      7     -26.0742      1.00000
      8     -26.0495      1.00000
      9     -25.9760      1.00000
     10     -25.9531      1.00000
     11     -25.9458      1.00000
     12     -25.9259      1.00000
     13     -25.8947      1.00000
     14     -25.8879      1.00000
     15     -25.8787      1.00000
     16     -25.8242      1.00000
     17     -25.7948      1.00000
     18     -25.5617      1.00000
     19     -23.8009      1.00000
     20     -23.7871      1.00000
     21     -23.7482      1.00000
     22     -23.7396      1.00000
     23     -23.7128      1.00000
     24     -23.7034      1.00000
     25     -23.6822      1.00000
     26     -23.6422      1.00000
     27     -23.6317      1.00000
     28     -23.5351      1.00000
     29     -23.5211      1.00000
     30     -23.3318      1.00000
     31     -22.2286      1.00000
     32     -22.1319      1.00000
     33     -20.8678      1.00000
     34     -20.3961      1.00000
     35     -20.3721      1.00000
     36     -20.3544      1.00000
     37     -20.3514      1.00000
     38     -20.3450      1.00000
     39     -20.2039      1.00000
     40     -18.1041      1.00000
     41     -18.0753      1.00000
     42     -18.0397      1.00000
     43     -18.0318      1.00000
     44     -18.0251      1.00000
     45     -17.8739      1.00000
     46     -17.4804      1.00000
     47     -17.4569      1.00000
     48     -17.4364      1.00000
     49     -17.4321      1.00000
     50     -17.4261      1.00000
     51     -17.2932      1.00000
     52     -15.4313      1.00000
     53     -15.3877      1.00000
     54     -15.3495      1.00000
     55     -15.3250      1.00000
     56     -15.3095      1.00000
     57     -15.1318      1.00000
     58     -13.9696      1.00000
     59     -13.9469      1.00000
     60     -13.9333      1.00000
     61     -13.9307      1.00000
     62     -13.9203      1.00000
     63     -13.7824      1.00000
     64     -13.5595      1.00000
     65     -13.4324      1.00000
     66     -13.3881      1.00000
     67     -13.3518      1.00000
     68     -13.2941      1.00000
     69     -13.1435      1.00000
     70     -12.6998      1.00000
     71     -12.6504      1.00000
     72     -12.6296      1.00000
     73     -12.6115      1.00000
     74     -12.5908      1.00000
     75     -12.4606      1.00000
     76     -11.8607      1.00000
     77     -11.8342      1.00000
     78     -11.7934      1.00000
     79     -11.7744      1.00000
     80     -11.7473      1.00000
     81     -11.7223      1.00000
     82     -11.6876      1.00000
     83     -11.6570      1.00000
     84     -11.6247      1.00000
     85     -11.5627      1.00000
     86     -11.5405      1.00000
     87     -11.4856      1.00000
     88     -11.4497      1.00000
     89     -11.3702      1.00000
     90     -11.3445      1.00000
     91     -11.2732      1.00000
     92     -11.0712      1.00000
     93     -10.9362      1.00000
     94     -10.8307      1.00000
     95     -10.8192      1.00000
     96     -10.8092      1.00000
     97     -10.7952      1.00000
     98     -10.7673      1.00000
     99     -10.5495      1.00000
    100     -10.2181      1.00000
    101     -10.1992      1.00000
    102     -10.1938      1.00000
    103     -10.1778      1.00000
    104     -10.1559      1.00000
    105     -10.1332      1.00000
    106     -10.1150      1.00000
    107     -10.0829      1.00000
    108     -10.0568      1.00000
    109     -10.0406      1.00000
    110      -9.9905      1.00000
    111      -9.9672      1.00000
    112      -9.9099      1.00000
    113      -9.8933      1.00000
    114      -9.8623      1.00000
    115      -9.8515      1.00000
    116      -9.8226      1.00000
    117      -9.8185      1.00000
    118      -9.8047      1.00000
    119      -9.7961      1.00000
    120      -9.7821      1.00000
    121      -9.7650      1.00000
    122      -9.7566      1.00000
    123      -9.7438      1.00000
    124      -9.7127      1.00000
    125      -9.6961      1.00000
    126      -9.6631      1.00000
    127      -9.6349      1.00000
    128      -9.6092      1.00000
    129      -9.5284      1.00000
    130      -9.4565      1.00000
    131      -9.4477      1.00000
    132      -9.3482      1.00000
    133      -9.3263      1.00000
    134      -9.2815      1.00000
    135      -9.2513      1.00000
    136      -9.2464      1.00000
    137      -9.2246      1.00000
    138      -9.1855      1.00000
    139      -9.1607      1.00000
    140      -9.1491      1.00000
    141      -9.1370      1.00000
    142      -9.1277      1.00000
    143      -9.1214      1.00000
    144      -9.1128      1.00000
    145      -9.0722      1.00000
    146      -9.0658      1.00000
    147      -8.9959      1.00000
    148      -8.9381      1.00000
    149      -8.8959      1.00000
    150      -8.8783      1.00000
    151      -8.7804      1.00000
    152      -8.7628      1.00000
    153      -8.7440      1.00000
    154      -8.5597      1.00000
    155      -8.5508      1.00000
    156      -8.5188      1.00000
    157      -8.4590      1.00000
    158      -8.4338      1.00000
    159      -8.4138      1.00000
    160      -8.3678      1.00000
    161      -8.3513      1.00000
    162      -8.3047      1.00000
    163      -8.2771      1.00000
    164      -8.2358      1.00000
    165      -8.2121      1.00000
    166      -8.0276      1.00000
    167      -8.0062      1.00000
    168      -7.9849      1.00000
    169      -7.9596      1.00000
    170      -7.8874      1.00000
    171      -7.8448      1.00000
    172      -7.8325      1.00000
    173      -7.8146      1.00000
    174      -7.7714      1.00000
    175      -7.7280      1.00000
    176      -7.7174      1.00000
    177      -7.6581      1.00000
    178      -7.3469      1.00000
    179      -7.2277      1.00000
    180      -7.1351      1.00000
    181      -7.1106      1.00000
    182      -7.0922      1.00000
    183      -7.0783      1.00000
    184      -7.0566      1.00000
    185      -6.9956      1.00000
    186      -6.9452      1.00000
    187      -6.9338      1.00000
    188      -6.8845      1.00000
    189      -6.8087      1.00000
    190      -6.7124      1.00000
    191      -6.6398      1.00000
    192      -6.5912      1.00000
    193      -6.5208      1.00000
    194      -6.4608      1.00000
    195      -6.3491      1.00000
    196      -6.3418      1.00000
    197      -6.3340      1.00000
    198      -6.2280      1.00000
    199      -6.2076      1.00000
    200      -6.1948      1.00000
    201      -6.1499      1.00000
    202      -6.1043      1.00000
    203      -6.0597      1.00000
    204      -6.0237      1.00000
    205      -5.9318      1.00000
    206      -5.8962      1.00000
    207      -5.8890      1.00000
    208      -5.8751      1.00000
    209      -5.8260      1.00000
    210      -5.7773      1.00000
    211      -5.7437      1.00000
    212      -5.7301      1.00000
    213      -5.7066      1.00000
    214      -5.6887      1.00000
    215      -5.6752      1.00000
    216      -5.6571      1.00000
    217      -5.6398      1.00000
    218      -5.6184      1.00000
    219      -5.5475      1.00000
    220      -5.5229      1.00000
    221      -5.4965      1.00000
    222      -5.4492      1.00000
    223      -5.4236      1.00000
    224      -5.4142      1.00000
    225      -5.4053      1.00000
    226      -5.3723      1.00000
    227      -5.3584      1.00000
    228      -5.3467      1.00000
    229      -5.3260      1.00000
    230      -5.3220      1.00000
    231      -5.3199      1.00000
    232      -5.3109      1.00000
    233      -5.3030      1.00000
    234      -5.1916      1.00000
    235      -3.8463      1.00000
    236      -3.6291      1.00000
    237      -3.5297      1.00000
    238      -3.0888      1.00000
    239      -3.0539      1.00000
    240      -2.7581      0.99114
    241      -2.7281      0.00466
    242      -2.1733      0.00000
    243      -1.9686      0.00000
    244      -1.7811      0.00000
    245      -1.6988      0.00000
    246      -1.6716      0.00000
    247      -1.6344      0.00000
    248      -1.6076      0.00000
    249      -1.4386      0.00000
    250      -0.7789      0.00000
    251      -0.3613      0.00000
    252      -0.2088      0.00000
    253      -0.1861      0.00000
    254      -0.1707      0.00000
    255      -0.1651      0.00000
    256      -0.1518      0.00000
    257      -0.0500      0.00000
    258       0.0209      0.00000
    259       0.0283      0.00000
    260       0.0756      0.00000
    261       0.1522      0.00000
    262       0.2021      0.00000
    263       0.3293      0.00000
    264       0.3684      0.00000
    265       0.6858      0.00000
    266       0.8371      0.00000
    267       0.9069      0.00000
    268       0.9190      0.00000
    269       1.0666      0.00000
    270       1.1210      0.00000
    271       1.1836      0.00000
    272       1.3609      0.00000
    273       1.3921      0.00000
    274       1.4143      0.00000
    275       1.4942      0.00000
    276       1.5594      0.00000
    277       1.6136      0.00000
    278       1.6379      0.00000
    279       1.6940      0.00000
    280       1.7353      0.00000
    281       1.7607      0.00000
    282       1.8142      0.00000
    283       1.8324      0.00000
    284       1.8849      0.00000
    285       1.9001      0.00000
    286       1.9425      0.00000
    287       1.9646      0.00000
    288       2.0010      0.00000
    289       2.0265      0.00000
    290       2.0592      0.00000
    291       2.0992      0.00000
    292       2.1548      0.00000
    293       2.1935      0.00000
    294       2.2517      0.00000
    295       2.3360      0.00000
    296       2.3733      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -48.2761      1.00000
      2     -47.9727      1.00000
      3     -47.7521      1.00000
      4     -47.3073      1.00000
      5     -47.1693      1.00000
      6     -46.8925      1.00000
      7     -26.0742      1.00000
      8     -26.0495      1.00000
      9     -25.9760      1.00000
     10     -25.9531      1.00000
     11     -25.9458      1.00000
     12     -25.9259      1.00000
     13     -25.8947      1.00000
     14     -25.8879      1.00000
     15     -25.8787      1.00000
     16     -25.8242      1.00000
     17     -25.7948      1.00000
     18     -25.5617      1.00000
     19     -23.8009      1.00000
     20     -23.7871      1.00000
     21     -23.7482      1.00000
     22     -23.7396      1.00000
     23     -23.7129      1.00000
     24     -23.7034      1.00000
     25     -23.6822      1.00000
     26     -23.6422      1.00000
     27     -23.6317      1.00000
     28     -23.5351      1.00000
     29     -23.5211      1.00000
     30     -23.3318      1.00000
     31     -22.2286      1.00000
     32     -22.1320      1.00000
     33     -20.8678      1.00000
     34     -20.3961      1.00000
     35     -20.3720      1.00000
     36     -20.3545      1.00000
     37     -20.3514      1.00000
     38     -20.3450      1.00000
     39     -20.2039      1.00000
     40     -18.1038      1.00000
     41     -18.0743      1.00000
     42     -18.0406      1.00000
     43     -18.0319      1.00000
     44     -18.0253      1.00000
     45     -17.8740      1.00000
     46     -17.4804      1.00000
     47     -17.4569      1.00000
     48     -17.4364      1.00000
     49     -17.4321      1.00000
     50     -17.4261      1.00000
     51     -17.2932      1.00000
     52     -15.4192      1.00000
     53     -15.3743      1.00000
     54     -15.3681      1.00000
     55     -15.3257      1.00000
     56     -15.3158      1.00000
     57     -15.1339      1.00000
     58     -13.9699      1.00000
     59     -13.9448      1.00000
     60     -13.9362      1.00000
     61     -13.9321      1.00000
     62     -13.9204      1.00000
     63     -13.7831      1.00000
     64     -13.5133      1.00000
     65     -13.4312      1.00000
     66     -13.3808      1.00000
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     78     -11.8172      1.00000
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    278       1.6927      0.00000
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    280       1.7534      0.00000
    281       1.8036      0.00000
    282       1.8235      0.00000
    283       1.8554      0.00000
    284       1.8589      0.00000
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    286       1.9228      0.00000
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    293       2.1405      0.00000
    294       2.1658      0.00000
    295       2.1990      0.00000
    296       2.3596      0.00000

 k-point     3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
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      2     -47.9727      1.00000
      3     -47.7521      1.00000
      4     -47.3073      1.00000
      5     -47.1693      1.00000
      6     -46.8925      1.00000
      7     -26.0742      1.00000
      8     -26.0495      1.00000
      9     -25.9760      1.00000
     10     -25.9531      1.00000
     11     -25.9458      1.00000
     12     -25.9259      1.00000
     13     -25.8947      1.00000
     14     -25.8879      1.00000
     15     -25.8787      1.00000
     16     -25.8242      1.00000
     17     -25.7948      1.00000
     18     -25.5617      1.00000
     19     -23.8009      1.00000
     20     -23.7871      1.00000
     21     -23.7482      1.00000
     22     -23.7396      1.00000
     23     -23.7129      1.00000
     24     -23.7034      1.00000
     25     -23.6822      1.00000
     26     -23.6422      1.00000
     27     -23.6317      1.00000
     28     -23.5351      1.00000
     29     -23.5211      1.00000
     30     -23.3318      1.00000
     31     -22.2286      1.00000
     32     -22.1320      1.00000
     33     -20.8678      1.00000
     34     -20.3961      1.00000
     35     -20.3720      1.00000
     36     -20.3544      1.00000
     37     -20.3514      1.00000
     38     -20.3450      1.00000
     39     -20.2039      1.00000
     40     -18.1038      1.00000
     41     -18.0747      1.00000
     42     -18.0385      1.00000
     43     -18.0327      1.00000
     44     -18.0263      1.00000
     45     -17.8740      1.00000
     46     -17.4804      1.00000
     47     -17.4569      1.00000
     48     -17.4364      1.00000
     49     -17.4321      1.00000
     50     -17.4261      1.00000
     51     -17.2932      1.00000
     52     -15.4213      1.00000
     53     -15.3780      1.00000
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     57     -15.1323      1.00000
     58     -13.9697      1.00000
     59     -13.9464      1.00000
     60     -13.9351      1.00000
     61     -13.9290      1.00000
     62     -13.9232      1.00000
     63     -13.7828      1.00000
     64     -13.5035      1.00000
     65     -13.4547      1.00000
     66     -13.3867      1.00000
     67     -13.3610      1.00000
     68     -13.3239      1.00000
     69     -13.1452      1.00000
     70     -12.6757      1.00000
     71     -12.6475      1.00000
     72     -12.6349      1.00000
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     74     -12.5982      1.00000
     75     -12.4611      1.00000
     76     -11.8649      1.00000
     77     -11.8259      1.00000
     78     -11.8127      1.00000
     79     -11.7691      1.00000
     80     -11.7348      1.00000
     81     -11.7166      1.00000
     82     -11.6878      1.00000
     83     -11.6697      1.00000
     84     -11.6277      1.00000
     85     -11.5665      1.00000
     86     -11.5087      1.00000
     87     -11.4892      1.00000
     88     -11.4507      1.00000
     89     -11.3946      1.00000
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     91     -11.2361      1.00000
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     93     -10.9438      1.00000
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     95     -10.8150      1.00000
     96     -10.8093      1.00000
     97     -10.7957      1.00000
     98     -10.7659      1.00000
     99     -10.5542      1.00000
    100     -10.2145      1.00000
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    227      -5.3581      1.00000
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    231      -5.3197      1.00000
    232      -5.3115      1.00000
    233      -5.3022      1.00000
    234      -5.1916      1.00000
    235      -3.8465      1.00000
    236      -3.6289      1.00000
    237      -3.5296      1.00000
    238      -3.0856      1.00000
    239      -3.0545      1.00000
    240      -2.7583      0.99140
    241      -2.7307      0.01302
    242      -2.1727      0.00000
    243      -1.9694      0.00000
    244      -1.7783      0.00000
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    256      -0.1562      0.00000
    257      -0.0507      0.00000
    258       0.0302      0.00000
    259       0.0735      0.00000
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    261       0.1386      0.00000
    262       0.1650      0.00000
    263       0.3145      0.00000
    264       0.3642      0.00000
    265       0.6642      0.00000
    266       0.8156      0.00000
    267       0.8489      0.00000
    268       0.9279      0.00000
    269       1.0783      0.00000
    270       1.1989      0.00000
    271       1.2222      0.00000
    272       1.3027      0.00000
    273       1.3473      0.00000
    274       1.5025      0.00000
    275       1.5364      0.00000
    276       1.6037      0.00000
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    278       1.7090      0.00000
    279       1.7362      0.00000
    280       1.7538      0.00000
    281       1.7859      0.00000
    282       1.8417      0.00000
    283       1.8538      0.00000
    284       1.8770      0.00000
    285       1.8896      0.00000
    286       1.9163      0.00000
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    288       1.9530      0.00000
    289       2.0031      0.00000
    290       2.0240      0.00000
    291       2.0448      0.00000
    292       2.0978      0.00000
    293       2.1486      0.00000
    294       2.1948      0.00000
    295       2.2072      0.00000
    296       2.2905      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -48.2761      1.00000
      2     -47.9727      1.00000
      3     -47.7521      1.00000
      4     -47.3073      1.00000
      5     -47.1693      1.00000
      6     -46.8925      1.00000
      7     -26.0742      1.00000
      8     -26.0495      1.00000
      9     -25.9760      1.00000
     10     -25.9531      1.00000
     11     -25.9458      1.00000
     12     -25.9259      1.00000
     13     -25.8947      1.00000
     14     -25.8879      1.00000
     15     -25.8787      1.00000
     16     -25.8242      1.00000
     17     -25.7948      1.00000
     18     -25.5617      1.00000
     19     -23.8009      1.00000
     20     -23.7871      1.00000
     21     -23.7482      1.00000
     22     -23.7396      1.00000
     23     -23.7129      1.00000
     24     -23.7034      1.00000
     25     -23.6822      1.00000
     26     -23.6422      1.00000
     27     -23.6317      1.00000
     28     -23.5351      1.00000
     29     -23.5211      1.00000
     30     -23.3318      1.00000
     31     -22.2286      1.00000
     32     -22.1320      1.00000
     33     -20.8678      1.00000
     34     -20.3961      1.00000
     35     -20.3720      1.00000
     36     -20.3544      1.00000
     37     -20.3514      1.00000
     38     -20.3450      1.00000
     39     -20.2039      1.00000
     40     -18.1040      1.00000
     41     -18.0748      1.00000
     42     -18.0383      1.00000
     43     -18.0328      1.00000
     44     -18.0258      1.00000
     45     -17.8741      1.00000
     46     -17.4804      1.00000
     47     -17.4569      1.00000
     48     -17.4364      1.00000
     49     -17.4321      1.00000
     50     -17.4261      1.00000
     51     -17.2932      1.00000
     52     -15.4248      1.00000
     53     -15.3800      1.00000
     54     -15.3526      1.00000
     55     -15.3349      1.00000
     56     -15.3093      1.00000
     57     -15.1350      1.00000
     58     -13.9701      1.00000
     59     -13.9452      1.00000
     60     -13.9358      1.00000
     61     -13.9297      1.00000
     62     -13.9221      1.00000
     63     -13.7834      1.00000
     64     -13.5146      1.00000
     65     -13.4479      1.00000
     66     -13.3815      1.00000
     67     -13.3747      1.00000
     68     -13.2950      1.00000
     69     -13.1627      1.00000
     70     -12.6779      1.00000
     71     -12.6467      1.00000
     72     -12.6308      1.00000
     73     -12.6228      1.00000
     74     -12.5907      1.00000
     75     -12.4628      1.00000
     76     -11.8708      1.00000
     77     -11.8317      1.00000
     78     -11.7985      1.00000
     79     -11.7684      1.00000
     80     -11.7363      1.00000
     81     -11.7143      1.00000
     82     -11.6890      1.00000
     83     -11.6691      1.00000
     84     -11.6253      1.00000
     85     -11.5527      1.00000
     86     -11.5296      1.00000
     87     -11.4878      1.00000
     88     -11.4577      1.00000
     89     -11.3876      1.00000
     90     -11.3627      1.00000
     91     -11.2323      1.00000
     92     -11.0802      1.00000
     93     -10.9437      1.00000
     94     -10.8295      1.00000
     95     -10.8156      1.00000
     96     -10.8085      1.00000
     97     -10.7955      1.00000
     98     -10.7656      1.00000
     99     -10.5539      1.00000
    100     -10.2191      1.00000
    101     -10.1984      1.00000
    102     -10.1953      1.00000
    103     -10.1780      1.00000
    104     -10.1569      1.00000
    105     -10.1318      1.00000
    106     -10.1182      1.00000
    107     -10.0834      1.00000
    108     -10.0561      1.00000
    109     -10.0473      1.00000
    110      -9.9905      1.00000
    111      -9.9505      1.00000
    112      -9.9145      1.00000
    113      -9.8977      1.00000
    114      -9.8541      1.00000
    115      -9.8447      1.00000
    116      -9.8240      1.00000
    117      -9.8183      1.00000
    118      -9.8073      1.00000
    119      -9.7961      1.00000
    120      -9.7819      1.00000
    121      -9.7717      1.00000
    122      -9.7619      1.00000
    123      -9.7378      1.00000
    124      -9.7241      1.00000
    125      -9.6924      1.00000
    126      -9.6466      1.00000
    127      -9.6309      1.00000
    128      -9.6059      1.00000
    129      -9.5386      1.00000
    130      -9.4667      1.00000
    131      -9.4574      1.00000
    132      -9.3579      1.00000
    133      -9.3212      1.00000
    134      -9.2887      1.00000
    135      -9.2522      1.00000
    136      -9.2476      1.00000
    137      -9.2039      1.00000
    138      -9.1803      1.00000
    139      -9.1619      1.00000
    140      -9.1486      1.00000
    141      -9.1359      1.00000
    142      -9.1325      1.00000
    143      -9.1234      1.00000
    144      -9.1079      1.00000
    145      -9.0726      1.00000
    146      -9.0575      1.00000
    147      -9.0010      1.00000
    148      -8.9249      1.00000
    149      -8.8973      1.00000
    150      -8.8738      1.00000
    151      -8.7898      1.00000
    152      -8.7623      1.00000
    153      -8.7472      1.00000
    154      -8.5586      1.00000
    155      -8.5419      1.00000
    156      -8.5187      1.00000
    157      -8.4534      1.00000
    158      -8.4432      1.00000
    159      -8.4183      1.00000
    160      -8.3637      1.00000
    161      -8.3437      1.00000
    162      -8.3300      1.00000
    163      -8.2990      1.00000
    164      -8.2425      1.00000
    165      -8.2147      1.00000
    166      -8.0062      1.00000
    167      -7.9895      1.00000
    168      -7.9570      1.00000
    169      -7.9315      1.00000
    170      -7.8914      1.00000
    171      -7.8651      1.00000
    172      -7.8369      1.00000
    173      -7.8209      1.00000
    174      -7.7827      1.00000
    175      -7.7476      1.00000
    176      -7.7242      1.00000
    177      -7.6442      1.00000
    178      -7.3468      1.00000
    179      -7.2262      1.00000
    180      -7.1351      1.00000
    181      -7.1086      1.00000
    182      -7.0919      1.00000
    183      -7.0739      1.00000
    184      -7.0620      1.00000
    185      -6.9962      1.00000
    186      -6.9447      1.00000
    187      -6.9317      1.00000
    188      -6.8864      1.00000
    189      -6.8088      1.00000
    190      -6.7125      1.00000
    191      -6.6404      1.00000
    192      -6.5912      1.00000
    193      -6.5203      1.00000
    194      -6.4606      1.00000
    195      -6.3492      1.00000
    196      -6.3410      1.00000
    197      -6.3343      1.00000
    198      -6.2301      1.00000
    199      -6.2061      1.00000
    200      -6.1945      1.00000
    201      -6.1501      1.00000
    202      -6.1040      1.00000
    203      -6.0595      1.00000
    204      -6.0239      1.00000
    205      -5.9316      1.00000
    206      -5.8941      1.00000
    207      -5.8879      1.00000
    208      -5.8672      1.00000
    209      -5.8321      1.00000
    210      -5.7821      1.00000
    211      -5.7407      1.00000
    212      -5.7290      1.00000
    213      -5.7126      1.00000
    214      -5.6832      1.00000
    215      -5.6763      1.00000
    216      -5.6554      1.00000
    217      -5.6401      1.00000
    218      -5.6233      1.00000
    219      -5.5561      1.00000
    220      -5.5225      1.00000
    221      -5.4982      1.00000
    222      -5.4469      1.00000
    223      -5.4253      1.00000
    224      -5.4139      1.00000
    225      -5.4014      1.00000
    226      -5.3710      1.00000
    227      -5.3583      1.00000
    228      -5.3468      1.00000
    229      -5.3277      1.00000
    230      -5.3212      1.00000
    231      -5.3185      1.00000
    232      -5.3103      1.00000
    233      -5.3007      1.00000
    234      -5.1913      1.00000
    235      -3.8467      1.00000
    236      -3.6288      1.00000
    237      -3.5296      1.00000
    238      -3.0856      1.00000
    239      -3.0546      1.00000
    240      -2.7582      0.99111
    241      -2.7306      0.01290
    242      -2.1733      0.00000
    243      -1.9680      0.00000
    244      -1.7813      0.00000
    245      -1.6839      0.00000
    246      -1.6729      0.00000
    247      -1.6465      0.00000
    248      -1.6094      0.00000
    249      -1.4428      0.00000
    250      -0.7777      0.00000
    251      -0.3573      0.00000
    252      -0.2089      0.00000
    253      -0.1854      0.00000
    254      -0.1714      0.00000
    255      -0.1601      0.00000
    256      -0.1566      0.00000
    257      -0.0509      0.00000
    258       0.0229      0.00000
    259       0.0641      0.00000
    260       0.0831      0.00000
    261       0.1339      0.00000
    262       0.2120      0.00000
    263       0.3108      0.00000
    264       0.3496      0.00000
    265       0.6834      0.00000
    266       0.7815      0.00000
    267       0.8387      0.00000
    268       0.9386      0.00000
    269       1.1032      0.00000
    270       1.1724      0.00000
    271       1.2487      0.00000
    272       1.3167      0.00000
    273       1.3604      0.00000
    274       1.4930      0.00000
    275       1.5474      0.00000
    276       1.5762      0.00000
    277       1.6043      0.00000
    278       1.6692      0.00000
    279       1.7579      0.00000
    280       1.7728      0.00000
    281       1.7926      0.00000
    282       1.8292      0.00000
    283       1.8442      0.00000
    284       1.8752      0.00000
    285       1.8870      0.00000
    286       1.9153      0.00000
    287       1.9531      0.00000
    288       1.9692      0.00000
    289       1.9773      0.00000
    290       2.0290      0.00000
    291       2.0596      0.00000
    292       2.0869      0.00000
    293       2.1422      0.00000
    294       2.2109      0.00000
    295       2.2836      0.00000
    296       2.3333      0.00000

 spin component 2

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -46.7995      1.00000
      2     -45.6753      1.00000
      3     -45.0677      1.00000
      4     -44.0706      1.00000
      5     -43.8223      1.00000
      6     -43.1379      1.00000
      7     -26.0487      1.00000
      8     -26.0224      1.00000
      9     -25.9745      1.00000
     10     -25.9527      1.00000
     11     -25.9455      1.00000
     12     -25.9214      1.00000
     13     -25.8880      1.00000
     14     -25.8835      1.00000
     15     -25.8752      1.00000
     16     -25.8076      1.00000
     17     -25.7627      1.00000
     18     -25.5550      1.00000
     19     -23.7905      1.00000
     20     -23.7803      1.00000
     21     -23.7470      1.00000
     22     -23.7332      1.00000
     23     -23.7127      1.00000
     24     -23.7029      1.00000
     25     -23.6808      1.00000
     26     -23.6412      1.00000
     27     -23.6163      1.00000
     28     -23.5183      1.00000
     29     -23.4926      1.00000
     30     -23.3259      1.00000
     31     -22.1912      1.00000
     32     -22.0748      1.00000
     33     -21.0663      1.00000
     34     -20.3906      1.00000
     35     -20.3671      1.00000
     36     -20.3544      1.00000
     37     -20.3514      1.00000
     38     -20.3449      1.00000
     39     -20.2005      1.00000
     40     -18.0947      1.00000
     41     -18.0668      1.00000
     42     -18.0393      1.00000
     43     -18.0316      1.00000
     44     -18.0249      1.00000
     45     -17.8673      1.00000
     46     -17.4738      1.00000
     47     -17.4510      1.00000
     48     -17.4363      1.00000
     49     -17.4320      1.00000
     50     -17.4261      1.00000
     51     -17.2900      1.00000
     52     -15.4134      1.00000
     53     -15.3719      1.00000
     54     -15.3389      1.00000
     55     -15.3230      1.00000
     56     -15.3060      1.00000
     57     -15.1150      1.00000
     58     -13.9647      1.00000
     59     -13.9433      1.00000
     60     -13.9326      1.00000
     61     -13.9302      1.00000
     62     -13.9202      1.00000
     63     -13.7786      1.00000
     64     -13.5491      1.00000
     65     -13.4192      1.00000
     66     -13.3782      1.00000
     67     -13.3244      1.00000
     68     -13.2643      1.00000
     69     -13.1155      1.00000
     70     -12.6943      1.00000
     71     -12.6432      1.00000
     72     -12.6242      1.00000
     73     -12.6061      1.00000
     74     -12.5814      1.00000
     75     -12.4502      1.00000
     76     -11.8514      1.00000
     77     -11.8183      1.00000
     78     -11.7808      1.00000
     79     -11.7502      1.00000
     80     -11.7246      1.00000
     81     -11.7141      1.00000
     82     -11.6633      1.00000
     83     -11.6537      1.00000
     84     -11.5890      1.00000
     85     -11.5427      1.00000
     86     -11.5269      1.00000
     87     -11.4597      1.00000
     88     -11.4356      1.00000
     89     -11.3643      1.00000
     90     -11.3003      1.00000
     91     -11.2105      1.00000
     92     -11.0311      1.00000
     93     -10.8829      1.00000
     94     -10.8184      1.00000
     95     -10.8075      1.00000
     96     -10.7969      1.00000
     97     -10.7836      1.00000
     98     -10.7253      1.00000
     99     -10.5095      1.00000
    100     -10.2090      1.00000
    101     -10.1593      1.00000
    102     -10.1526      1.00000
    103     -10.1384      1.00000
    104     -10.1175      1.00000
    105     -10.1091      1.00000
    106     -10.0808      1.00000
    107     -10.0406      1.00000
    108     -10.0235      1.00000
    109     -10.0129      1.00000
    110      -9.9589      1.00000
    111      -9.9465      1.00000
    112      -9.8975      1.00000
    113      -9.8802      1.00000
    114      -9.8536      1.00000
    115      -9.8360      1.00000
    116      -9.8131      1.00000
    117      -9.8080      1.00000
    118      -9.7979      1.00000
    119      -9.7852      1.00000
    120      -9.7754      1.00000
    121      -9.7587      1.00000
    122      -9.7457      1.00000
    123      -9.7326      1.00000
    124      -9.6989      1.00000
    125      -9.6704      1.00000
    126      -9.6536      1.00000
    127      -9.6240      1.00000
    128      -9.5901      1.00000
    129      -9.5036      1.00000
    130      -9.4424      1.00000
    131      -9.4336      1.00000
    132      -9.3431      1.00000
    133      -9.3201      1.00000
    134      -9.2741      1.00000
    135      -9.2424      1.00000
    136      -9.2383      1.00000
    137      -9.2177      1.00000
    138      -9.1824      1.00000
    139      -9.1578      1.00000
    140      -9.1475      1.00000
    141      -9.1354      1.00000
    142      -9.1253      1.00000
    143      -9.1180      1.00000
    144      -9.1076      1.00000
    145      -9.0688      1.00000
    146      -9.0608      1.00000
    147      -8.9938      1.00000
    148      -8.9180      1.00000
    149      -8.8905      1.00000
    150      -8.8731      1.00000
    151      -8.7646      1.00000
    152      -8.7584      1.00000
    153      -8.7402      1.00000
    154      -8.5488      1.00000
    155      -8.5362      1.00000
    156      -8.4846      1.00000
    157      -8.4289      1.00000
    158      -8.4178      1.00000
    159      -8.3939      1.00000
    160      -8.3485      1.00000
    161      -8.3424      1.00000
    162      -8.2941      1.00000
    163      -8.2694      1.00000
    164      -8.2127      1.00000
    165      -8.2091      1.00000
    166      -7.9756      1.00000
    167      -7.9459      1.00000
    168      -7.9372      1.00000
    169      -7.9184      1.00000
    170      -7.8591      1.00000
    171      -7.8137      1.00000
    172      -7.7988      1.00000
    173      -7.7446      1.00000
    174      -7.7117      1.00000
    175      -7.6908      1.00000
    176      -7.6455      1.00000
    177      -7.6136      1.00000
    178      -7.2304      1.00000
    179      -7.1271      1.00000
    180      -7.1075      1.00000
    181      -7.0887      1.00000
    182      -7.0801      1.00000
    183      -7.0745      1.00000
    184      -7.0506      1.00000
    185      -6.9300      1.00000
    186      -6.9109      1.00000
    187      -6.8254      1.00000
    188      -6.7642      1.00000
    189      -6.6787      1.00000
    190      -6.6618      1.00000
    191      -6.5882      1.00000
    192      -6.5197      1.00000
    193      -6.5045      1.00000
    194      -6.4336      1.00000
    195      -6.3174      1.00000
    196      -6.2927      1.00000
    197      -6.2291      1.00000
    198      -6.2168      1.00000
    199      -6.1786      1.00000
    200      -6.1681      1.00000
    201      -6.0553      1.00000
    202      -6.0050      1.00000
    203      -5.9747      1.00000
    204      -5.9368      1.00000
    205      -5.8777      1.00000
    206      -5.8566      1.00000
    207      -5.8476      1.00000
    208      -5.8142      1.00000
    209      -5.7973      1.00000
    210      -5.7665      1.00000
    211      -5.7044      1.00000
    212      -5.6991      1.00000
    213      -5.6866      1.00000
    214      -5.6581      1.00000
    215      -5.6287      1.00000
    216      -5.6163      1.00000
    217      -5.6065      1.00000
    218      -5.5895      1.00000
    219      -5.5373      1.00000
    220      -5.4943      1.00000
    221      -5.4767      1.00000
    222      -5.4339      1.00000
    223      -5.4215      1.00000
    224      -5.4127      1.00000
    225      -5.4017      1.00000
    226      -5.3621      1.00000
    227      -5.3526      1.00000
    228      -5.3322      1.00000
    229      -5.3233      1.00000
    230      -5.3212      1.00000
    231      -5.3182      1.00000
    232      -5.3000      1.00000
    233      -5.2881      1.00000
    234      -5.1837      1.00000
    235      -1.9424      0.00000
    236      -1.8704      0.00000
    237      -1.7040      0.00000
    238      -1.6868      0.00000
    239      -1.6329      0.00000
    240      -1.6129      0.00000
    241      -1.4250      0.00000
    242      -1.3466      0.00000
    243      -1.0260      0.00000
    244      -0.9139      0.00000
    245      -0.6049      0.00000
    246      -0.4905      0.00000
    247      -0.4459      0.00000
    248      -0.3720      0.00000
    249      -0.2078      0.00000
    250      -0.1960      0.00000
    251      -0.1793      0.00000
    252      -0.1706      0.00000
    253      -0.1649      0.00000
    254      -0.1517      0.00000
    255      -0.0855      0.00000
    256      -0.0413      0.00000
    257       0.0374      0.00000
    258       0.0664      0.00000
    259       0.1693      0.00000
    260       0.2048      0.00000
    261       0.2660      0.00000
    262       0.3874      0.00000
    263       0.6061      0.00000
    264       0.7252      0.00000
    265       0.8075      0.00000
    266       0.8760      0.00000
    267       0.9327      0.00000
    268       0.9805      0.00000
    269       1.0788      0.00000
    270       1.1408      0.00000
    271       1.2075      0.00000
    272       1.3835      0.00000
    273       1.4029      0.00000
    274       1.4283      0.00000
    275       1.5199      0.00000
    276       1.5770      0.00000
    277       1.6295      0.00000
    278       1.6512      0.00000
    279       1.7068      0.00000
    280       1.7480      0.00000
    281       1.7858      0.00000
    282       1.8351      0.00000
    283       1.8940      0.00000
    284       1.9035      0.00000
    285       1.9341      0.00000
    286       1.9877      0.00000
    287       2.0151      0.00000
    288       2.0325      0.00000
    289       2.0461      0.00000
    290       2.0905      0.00000
    291       2.1339      0.00000
    292       2.2182      0.00000
    293       2.2410      0.00000
    294       2.2551      0.00000
    295       2.3545      0.00000
    296       2.3829      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -46.7995      1.00000
      2     -45.6753      1.00000
      3     -45.0677      1.00000
      4     -44.0706      1.00000
      5     -43.8223      1.00000
      6     -43.1379      1.00000
      7     -26.0487      1.00000
      8     -26.0225      1.00000
      9     -25.9745      1.00000
     10     -25.9527      1.00000
     11     -25.9455      1.00000
     12     -25.9214      1.00000
     13     -25.8880      1.00000
     14     -25.8835      1.00000
     15     -25.8752      1.00000
     16     -25.8076      1.00000
     17     -25.7627      1.00000
     18     -25.5550      1.00000
     19     -23.7905      1.00000
     20     -23.7803      1.00000
     21     -23.7470      1.00000
     22     -23.7332      1.00000
     23     -23.7127      1.00000
     24     -23.7029      1.00000
     25     -23.6808      1.00000
     26     -23.6412      1.00000
     27     -23.6163      1.00000
     28     -23.5183      1.00000
     29     -23.4926      1.00000
     30     -23.3259      1.00000
     31     -22.1912      1.00000
     32     -22.0748      1.00000
     33     -21.0663      1.00000
     34     -20.3906      1.00000
     35     -20.3670      1.00000
     36     -20.3544      1.00000
     37     -20.3514      1.00000
     38     -20.3449      1.00000
     39     -20.2005      1.00000
     40     -18.0943      1.00000
     41     -18.0656      1.00000
     42     -18.0405      1.00000
     43     -18.0318      1.00000
     44     -18.0252      1.00000
     45     -17.8674      1.00000
     46     -17.4738      1.00000
     47     -17.4510      1.00000
     48     -17.4363      1.00000
     49     -17.4320      1.00000
     50     -17.4261      1.00000
     51     -17.2900      1.00000
     52     -15.3967      1.00000
     53     -15.3700      1.00000
     54     -15.3465      1.00000
     55     -15.3249      1.00000
     56     -15.3152      1.00000
     57     -15.1169      1.00000
     58     -13.9649      1.00000
     59     -13.9402      1.00000
     60     -13.9361      1.00000
     61     -13.9320      1.00000
     62     -13.9203      1.00000
     63     -13.7793      1.00000
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     65     -13.4020      1.00000
     66     -13.3756      1.00000
     67     -13.3518      1.00000
     68     -13.2969      1.00000
     69     -13.1230      1.00000
     70     -12.6706      1.00000
     71     -12.6387      1.00000
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     74     -12.5928      1.00000
     75     -12.4519      1.00000
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     77     -11.8265      1.00000
     78     -11.7806      1.00000
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     86     -11.4995      1.00000
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     88     -11.4488      1.00000
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     95     -10.8078      1.00000
     96     -10.7967      1.00000
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    150      -8.8718      1.00000
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    200      -6.1676      1.00000
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    256      -0.0406      0.00000
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    265       0.7954      0.00000
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    268       0.9487      0.00000
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    278       1.7103      0.00000
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    280       1.7775      0.00000
    281       1.8294      0.00000
    282       1.8412      0.00000
    283       1.8709      0.00000
    284       1.9073      0.00000
    285       1.9291      0.00000
    286       1.9514      0.00000
    287       1.9807      0.00000
    288       2.0241      0.00000
    289       2.0498      0.00000
    290       2.0844      0.00000
    291       2.1009      0.00000
    292       2.1304      0.00000
    293       2.1778      0.00000
    294       2.2363      0.00000
    295       2.2485      0.00000
    296       2.3810      0.00000

 k-point     3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
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      2     -45.6753      1.00000
      3     -45.0677      1.00000
      4     -44.0706      1.00000
      5     -43.8223      1.00000
      6     -43.1379      1.00000
      7     -26.0487      1.00000
      8     -26.0225      1.00000
      9     -25.9745      1.00000
     10     -25.9527      1.00000
     11     -25.9455      1.00000
     12     -25.9214      1.00000
     13     -25.8880      1.00000
     14     -25.8835      1.00000
     15     -25.8752      1.00000
     16     -25.8076      1.00000
     17     -25.7627      1.00000
     18     -25.5550      1.00000
     19     -23.7905      1.00000
     20     -23.7803      1.00000
     21     -23.7470      1.00000
     22     -23.7332      1.00000
     23     -23.7127      1.00000
     24     -23.7029      1.00000
     25     -23.6808      1.00000
     26     -23.6412      1.00000
     27     -23.6163      1.00000
     28     -23.5183      1.00000
     29     -23.4926      1.00000
     30     -23.3259      1.00000
     31     -22.1912      1.00000
     32     -22.0748      1.00000
     33     -21.0663      1.00000
     34     -20.3906      1.00000
     35     -20.3671      1.00000
     36     -20.3543      1.00000
     37     -20.3514      1.00000
     38     -20.3450      1.00000
     39     -20.2005      1.00000
     40     -18.0943      1.00000
     41     -18.0661      1.00000
     42     -18.0383      1.00000
     43     -18.0326      1.00000
     44     -18.0261      1.00000
     45     -17.8673      1.00000
     46     -17.4738      1.00000
     47     -17.4510      1.00000
     48     -17.4363      1.00000
     49     -17.4320      1.00000
     50     -17.4261      1.00000
     51     -17.2900      1.00000
     52     -15.3992      1.00000
     53     -15.3636      1.00000
     54     -15.3491      1.00000
     55     -15.3295      1.00000
     56     -15.3130      1.00000
     57     -15.1154      1.00000
     58     -13.9647      1.00000
     59     -13.9427      1.00000
     60     -13.9343      1.00000
     61     -13.9287      1.00000
     62     -13.9231      1.00000
     63     -13.7789      1.00000
     64     -13.4946      1.00000
     65     -13.4455      1.00000
     66     -13.3730      1.00000
     67     -13.3357      1.00000
     68     -13.2910      1.00000
     69     -13.1167      1.00000
     70     -12.6684      1.00000
     71     -12.6442      1.00000
     72     -12.6278      1.00000
     73     -12.6106      1.00000
     74     -12.5880      1.00000
     75     -12.4506      1.00000
     76     -11.8585      1.00000
     77     -11.8201      1.00000
     78     -11.7776      1.00000
     79     -11.7428      1.00000
     80     -11.7237      1.00000
     81     -11.7084      1.00000
     82     -11.6691      1.00000
     83     -11.6585      1.00000
     84     -11.5964      1.00000
     85     -11.5435      1.00000
     86     -11.4890      1.00000
     87     -11.4683      1.00000
     88     -11.4410      1.00000
     89     -11.3792      1.00000
     90     -11.3241      1.00000
     91     -11.1655      1.00000
     92     -11.0433      1.00000
     93     -10.8943      1.00000
     94     -10.8181      1.00000
     95     -10.8078      1.00000
     96     -10.7973      1.00000
     97     -10.7763      1.00000
     98     -10.7245      1.00000
     99     -10.5148      1.00000
    100     -10.2060      1.00000
    101     -10.1601      1.00000
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    105     -10.1100      1.00000
    106     -10.0991      1.00000
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    114      -9.8434      1.00000
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    192      -6.5226      1.00000
    193      -6.5017      1.00000
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    200      -6.1681      1.00000
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    219      -5.5429      1.00000
    220      -5.4953      1.00000
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    223      -5.4200      1.00000
    224      -5.4098      1.00000
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    226      -5.3618      1.00000
    227      -5.3514      1.00000
    228      -5.3321      1.00000
    229      -5.3234      1.00000
    230      -5.3207      1.00000
    231      -5.3177      1.00000
    232      -5.3008      1.00000
    233      -5.2879      1.00000
    234      -5.1837      1.00000
    235      -1.9195      0.00000
    236      -1.8725      0.00000
    237      -1.7259      0.00000
    238      -1.6855      0.00000
    239      -1.6501      0.00000
    240      -1.6161      0.00000
    241      -1.4017      0.00000
    242      -1.3548      0.00000
    243      -1.0257      0.00000
    244      -0.9140      0.00000
    245      -0.6029      0.00000
    246      -0.4880      0.00000
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    248      -0.3659      0.00000
    249      -0.2071      0.00000
    250      -0.1900      0.00000
    251      -0.1786      0.00000
    252      -0.1715      0.00000
    253      -0.1607      0.00000
    254      -0.1561      0.00000
    255      -0.0816      0.00000
    256      -0.0426      0.00000
    257       0.0635      0.00000
    258       0.0959      0.00000
    259       0.1406      0.00000
    260       0.1715      0.00000
    261       0.2576      0.00000
    262       0.3797      0.00000
    263       0.6198      0.00000
    264       0.7163      0.00000
    265       0.7959      0.00000
    266       0.8523      0.00000
    267       0.8800      0.00000
    268       0.9490      0.00000
    269       1.1117      0.00000
    270       1.2327      0.00000
    271       1.2523      0.00000
    272       1.3203      0.00000
    273       1.3734      0.00000
    274       1.5178      0.00000
    275       1.5595      0.00000
    276       1.6214      0.00000
    277       1.6436      0.00000
    278       1.7203      0.00000
    279       1.7515      0.00000
    280       1.7719      0.00000
    281       1.8171      0.00000
    282       1.8650      0.00000
    283       1.8713      0.00000
    284       1.8973      0.00000
    285       1.9345      0.00000
    286       1.9532      0.00000
    287       1.9708      0.00000
    288       1.9955      0.00000
    289       2.0431      0.00000
    290       2.0558      0.00000
    291       2.1182      0.00000
    292       2.1382      0.00000
    293       2.1835      0.00000
    294       2.2351      0.00000
    295       2.2966      0.00000
    296       2.4002      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -46.7994      1.00000
      2     -45.6753      1.00000
      3     -45.0677      1.00000
      4     -44.0706      1.00000
      5     -43.8223      1.00000
      6     -43.1379      1.00000
      7     -26.0487      1.00000
      8     -26.0225      1.00000
      9     -25.9745      1.00000
     10     -25.9527      1.00000
     11     -25.9455      1.00000
     12     -25.9214      1.00000
     13     -25.8880      1.00000
     14     -25.8835      1.00000
     15     -25.8752      1.00000
     16     -25.8076      1.00000
     17     -25.7627      1.00000
     18     -25.5550      1.00000
     19     -23.7905      1.00000
     20     -23.7803      1.00000
     21     -23.7470      1.00000
     22     -23.7332      1.00000
     23     -23.7127      1.00000
     24     -23.7029      1.00000
     25     -23.6808      1.00000
     26     -23.6412      1.00000
     27     -23.6163      1.00000
     28     -23.5183      1.00000
     29     -23.4926      1.00000
     30     -23.3259      1.00000
     31     -22.1912      1.00000
     32     -22.0748      1.00000
     33     -21.0663      1.00000
     34     -20.3906      1.00000
     35     -20.3671      1.00000
     36     -20.3544      1.00000
     37     -20.3514      1.00000
     38     -20.3449      1.00000
     39     -20.2005      1.00000
     40     -18.0946      1.00000
     41     -18.0661      1.00000
     42     -18.0382      1.00000
     43     -18.0327      1.00000
     44     -18.0256      1.00000
     45     -17.8675      1.00000
     46     -17.4738      1.00000
     47     -17.4510      1.00000
     48     -17.4363      1.00000
     49     -17.4320      1.00000
     50     -17.4261      1.00000
     51     -17.2900      1.00000
     52     -15.4041      1.00000
     53     -15.3628      1.00000
     54     -15.3477      1.00000
     55     -15.3316      1.00000
     56     -15.3057      1.00000
     57     -15.1179      1.00000
     58     -13.9652      1.00000
     59     -13.9409      1.00000
     60     -13.9355      1.00000
     61     -13.9295      1.00000
     62     -13.9218      1.00000
     63     -13.7795      1.00000
     64     -13.5034      1.00000
     65     -13.4403      1.00000
     66     -13.3752      1.00000
     67     -13.3395      1.00000
     68     -13.2659      1.00000
     69     -13.1336      1.00000
     70     -12.6712      1.00000
     71     -12.6427      1.00000
     72     -12.6233      1.00000
     73     -12.6168      1.00000
     74     -12.5820      1.00000
     75     -12.4523      1.00000
     76     -11.8604      1.00000
     77     -11.8237      1.00000
     78     -11.7726      1.00000
     79     -11.7419      1.00000
     80     -11.7255      1.00000
     81     -11.7062      1.00000
     82     -11.6707      1.00000
     83     -11.6540      1.00000
     84     -11.5903      1.00000
     85     -11.5371      1.00000
     86     -11.5053      1.00000
     87     -11.4651      1.00000
     88     -11.4495      1.00000
     89     -11.3757      1.00000
     90     -11.3246      1.00000
     91     -11.1629      1.00000
     92     -11.0436      1.00000
     93     -10.8939      1.00000
     94     -10.8177      1.00000
     95     -10.8087      1.00000
     96     -10.7961      1.00000
     97     -10.7769      1.00000
     98     -10.7240      1.00000
     99     -10.5145      1.00000
    100     -10.2079      1.00000
    101     -10.1631      1.00000
    102     -10.1575      1.00000
    103     -10.1358      1.00000
    104     -10.1173      1.00000
    105     -10.1038      1.00000
    106     -10.0831      1.00000
    107     -10.0402      1.00000
    108     -10.0324      1.00000
    109     -10.0131      1.00000
    110      -9.9585      1.00000
    111      -9.9306      1.00000
    112      -9.9012      1.00000
    113      -9.8838      1.00000
    114      -9.8432      1.00000
    115      -9.8311      1.00000
    116      -9.8172      1.00000
    117      -9.8081      1.00000
    118      -9.7999      1.00000
    119      -9.7839      1.00000
    120      -9.7741      1.00000
    121      -9.7646      1.00000
    122      -9.7499      1.00000
    123      -9.7283      1.00000
    124      -9.7090      1.00000
    125      -9.6764      1.00000
    126      -9.6345      1.00000
    127      -9.6148      1.00000
    128      -9.5830      1.00000
    129      -9.5178      1.00000
    130      -9.4530      1.00000
    131      -9.4453      1.00000
    132      -9.3515      1.00000
    133      -9.3158      1.00000
    134      -9.2819      1.00000
    135      -9.2464      1.00000
    136      -9.2352      1.00000
    137      -9.1979      1.00000
    138      -9.1777      1.00000
    139      -9.1585      1.00000
    140      -9.1472      1.00000
    141      -9.1350      1.00000
    142      -9.1261      1.00000
    143      -9.1216      1.00000
    144      -9.1020      1.00000
    145      -9.0691      1.00000
    146      -9.0519      1.00000
    147      -8.9980      1.00000
    148      -8.9075      1.00000
    149      -8.8917      1.00000
    150      -8.8684      1.00000
    151      -8.7746      1.00000
    152      -8.7572      1.00000
    153      -8.7434      1.00000
    154      -8.5474      1.00000
    155      -8.5268      1.00000
    156      -8.4847      1.00000
    157      -8.4318      1.00000
    158      -8.4245      1.00000
    159      -8.3949      1.00000
    160      -8.3456      1.00000
    161      -8.3355      1.00000
    162      -8.3132      1.00000
    163      -8.2824      1.00000
    164      -8.2249      1.00000
    165      -8.2114      1.00000
    166      -7.9645      1.00000
    167      -7.9265      1.00000
    168      -7.9153      1.00000
    169      -7.8899      1.00000
    170      -7.8521      1.00000
    171      -7.8365      1.00000
    172      -7.8058      1.00000
    173      -7.7426      1.00000
    174      -7.7362      1.00000
    175      -7.7052      1.00000
    176      -7.6504      1.00000
    177      -7.5998      1.00000
    178      -7.2303      1.00000
    179      -7.1265      1.00000
    180      -7.1074      1.00000
    181      -7.0873      1.00000
    182      -7.0816      1.00000
    183      -7.0689      1.00000
    184      -7.0551      1.00000
    185      -6.9303      1.00000
    186      -6.9104      1.00000
    187      -6.8250      1.00000
    188      -6.7645      1.00000
    189      -6.6791      1.00000
    190      -6.6615      1.00000
    191      -6.5885      1.00000
    192      -6.5194      1.00000
    193      -6.5048      1.00000
    194      -6.4330      1.00000
    195      -6.3173      1.00000
    196      -6.2927      1.00000
    197      -6.2286      1.00000
    198      -6.2186      1.00000
    199      -6.1779      1.00000
    200      -6.1677      1.00000
    201      -6.0550      1.00000
    202      -6.0053      1.00000
    203      -5.9740      1.00000
    204      -5.9358      1.00000
    205      -5.8756      1.00000
    206      -5.8493      1.00000
    207      -5.8450      1.00000
    208      -5.8197      1.00000
    209      -5.8007      1.00000
    210      -5.7685      1.00000
    211      -5.7064      1.00000
    212      -5.7045      1.00000
    213      -5.6847      1.00000
    214      -5.6486      1.00000
    215      -5.6331      1.00000
    216      -5.6155      1.00000
    217      -5.6037      1.00000
    218      -5.5972      1.00000
    219      -5.5439      1.00000
    220      -5.4938      1.00000
    221      -5.4791      1.00000
    222      -5.4319      1.00000
    223      -5.4222      1.00000
    224      -5.4126      1.00000
    225      -5.3977      1.00000
    226      -5.3622      1.00000
    227      -5.3515      1.00000
    228      -5.3333      1.00000
    229      -5.3239      1.00000
    230      -5.3198      1.00000
    231      -5.3172      1.00000
    232      -5.2996      1.00000
    233      -5.2862      1.00000
    234      -5.1835      1.00000
    235      -1.9227      0.00000
    236      -1.8728      0.00000
    237      -1.7156      0.00000
    238      -1.6865      0.00000
    239      -1.6500      0.00000
    240      -1.6221      0.00000
    241      -1.4008      0.00000
    242      -1.3562      0.00000
    243      -1.0257      0.00000
    244      -0.9136      0.00000
    245      -0.6008      0.00000
    246      -0.4861      0.00000
    247      -0.4455      0.00000
    248      -0.3695      0.00000
    249      -0.2081      0.00000
    250      -0.1933      0.00000
    251      -0.1786      0.00000
    252      -0.1712      0.00000
    253      -0.1599      0.00000
    254      -0.1563      0.00000
    255      -0.0789      0.00000
    256      -0.0429      0.00000
    257       0.0525      0.00000
    258       0.0853      0.00000
    259       0.1474      0.00000
    260       0.1899      0.00000
    261       0.2543      0.00000
    262       0.3814      0.00000
    263       0.6158      0.00000
    264       0.7204      0.00000
    265       0.8014      0.00000
    266       0.8322      0.00000
    267       0.8780      0.00000
    268       0.9537      0.00000
    269       1.1340      0.00000
    270       1.2123      0.00000
    271       1.2620      0.00000
    272       1.3371      0.00000
    273       1.3799      0.00000
    274       1.5172      0.00000
    275       1.5643      0.00000
    276       1.5929      0.00000
    277       1.6157      0.00000
    278       1.6978      0.00000
    279       1.7732      0.00000
    280       1.7856      0.00000
    281       1.8119      0.00000
    282       1.8555      0.00000
    283       1.8674      0.00000
    284       1.8923      0.00000
    285       1.9353      0.00000
    286       1.9592      0.00000
    287       1.9780      0.00000
    288       1.9950      0.00000
    289       2.0389      0.00000
    290       2.0535      0.00000
    291       2.0856      0.00000
    292       2.1369      0.00000
    293       2.1935      0.00000
    294       2.2378      0.00000
    295       2.2856      0.00000
    296       2.3299      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
-14.176  -0.005   0.010   0.002   0.001 -14.298  -0.005   0.009
 -0.005 -14.182   0.005  -0.009  -0.003  -0.005 -14.304   0.005
  0.010   0.005 -14.182  -0.004  -0.005   0.009   0.005 -14.304
  0.002  -0.009  -0.004 -14.172  -0.005   0.002  -0.009  -0.004
  0.001  -0.003  -0.005  -0.005 -14.168   0.001  -0.003  -0.005
-14.298  -0.005   0.009   0.002   0.001 -14.359  -0.005   0.009
 -0.005 -14.304   0.005  -0.009  -0.003  -0.005 -14.365   0.005
  0.009   0.005 -14.304  -0.004  -0.005   0.009   0.005 -14.365
  0.002  -0.009  -0.004 -14.294  -0.005   0.002  -0.008  -0.004
  0.001  -0.003  -0.005  -0.005 -14.290   0.000  -0.002  -0.005
  0.001   0.000   0.001   0.000   0.000   0.001   0.000   0.000
  0.001   0.000   0.001   0.000   0.001   0.001   0.000   0.001
  0.005  -0.001   0.002  -0.000   0.003   0.005  -0.001   0.002
 -0.000  -0.000  -0.002   0.005  -0.003  -0.000  -0.000  -0.002
 -0.001  -0.000  -0.003  -0.006   0.005  -0.001  -0.000  -0.003
  0.006  -0.001   0.002  -0.000   0.003   0.005  -0.002   0.002
 -0.000  -0.000  -0.003   0.006  -0.002  -0.000  -0.001  -0.003
 -0.001  -0.000  -0.003  -0.006   0.006  -0.001  -0.000  -0.003
 pseudopotential strength for first ion, spin component:           2
-14.174  -0.005   0.010   0.002  -0.000 -14.297  -0.005   0.009
 -0.005 -14.180   0.005  -0.010  -0.002  -0.005 -14.302   0.005
  0.010   0.005 -14.181  -0.004  -0.005   0.009   0.005 -14.303
  0.002  -0.010  -0.004 -14.171  -0.005   0.002  -0.009  -0.004
 -0.000  -0.002  -0.005  -0.005 -14.165  -0.000  -0.002  -0.005
-14.297  -0.005   0.009   0.002  -0.000 -14.358  -0.004   0.009
 -0.005 -14.302   0.005  -0.009  -0.002  -0.004 -14.363   0.005
  0.009   0.005 -14.303  -0.004  -0.005   0.009   0.005 -14.364
  0.002  -0.009  -0.004 -14.294  -0.004   0.002  -0.009  -0.004
 -0.000  -0.002  -0.005  -0.004 -14.288  -0.000  -0.002  -0.004
  0.001   0.000   0.001   0.000   0.001   0.001   0.000   0.001
  0.001   0.001   0.001  -0.000   0.001   0.001   0.001   0.001
  0.005  -0.000   0.002  -0.000   0.004   0.005  -0.001   0.002
 -0.000  -0.001  -0.002   0.005  -0.003  -0.000  -0.001  -0.002
 -0.001  -0.000  -0.003  -0.006   0.005  -0.001  -0.000  -0.003
  0.006  -0.001   0.002  -0.000   0.003   0.005  -0.001   0.002
 -0.000  -0.001  -0.003   0.006  -0.002  -0.000  -0.001  -0.003
 -0.001  -0.000  -0.003  -0.006   0.006  -0.001  -0.000  -0.003
 total augmentation occupancy for first ion, spin component:           1
  3.145   0.018   0.040  -0.749   0.103  -1.150  -0.013  -0.036   0.732  -0.102   0.047  -0.008   0.034  -0.037   0.297  -0.002
  0.018   4.732   0.950  -0.101  -0.186  -0.013  -2.691  -0.923   0.089   0.184   0.007  -0.025   0.648   0.478  -0.030  -0.136
  0.040   0.950   3.420  -0.148   0.104  -0.036  -0.923  -1.419   0.141  -0.095   0.045  -0.023   0.389   0.187   0.011  -0.075
 -0.749  -0.101  -0.148   5.195  -0.155   0.732   0.088   0.141  -3.169   0.163   0.158  -0.037  -0.047   0.070  -0.962   0.007
  0.103  -0.186   0.104  -0.155   5.437  -0.102   0.184  -0.095   0.163  -3.381  -0.119  -0.005   0.497  -0.813   0.031  -0.094
 -1.150  -0.013  -0.036   0.732  -0.102   1.158   0.009   0.032  -0.715   0.101  -0.041   0.010  -0.032   0.036  -0.281   0.005
 -0.013  -2.691  -0.923   0.088   0.184   0.009   2.652   0.896  -0.077  -0.181  -0.007   0.023  -0.623  -0.453   0.029   0.149
 -0.036  -0.923  -1.419   0.141  -0.095   0.032   0.896   1.421  -0.134   0.087  -0.041   0.023  -0.375  -0.180  -0.010   0.084
  0.732   0.089   0.141  -3.169   0.163  -0.715  -0.077  -0.134   3.141  -0.171  -0.160   0.044   0.045  -0.070   0.924  -0.008
 -0.102   0.184  -0.095   0.163  -3.381   0.101  -0.181   0.087  -0.171   3.325   0.124  -0.004  -0.481   0.781  -0.033   0.107
  0.047   0.007   0.045   0.158  -0.119  -0.041  -0.007  -0.041  -0.160   0.124   2.740  -0.830  -0.009   0.029  -0.040   0.011
 -0.008  -0.025  -0.023  -0.037  -0.005   0.010   0.023   0.023   0.044  -0.004  -0.830   0.282   0.020  -0.013   0.010  -0.007
  0.034   0.648   0.389  -0.047   0.497  -0.032  -0.623  -0.375   0.045  -0.481  -0.009   0.020   0.400   0.001  -0.005  -0.097
 -0.037   0.478   0.187   0.070  -0.813   0.036  -0.453  -0.180  -0.070   0.781   0.029  -0.013   0.001   0.413  -0.023   0.001
  0.297  -0.030   0.011  -0.962   0.031  -0.281   0.029  -0.010   0.924  -0.033  -0.040   0.010  -0.005  -0.023   0.441   0.002
 -0.002  -0.136  -0.075   0.007  -0.094   0.005   0.149   0.084  -0.008   0.107   0.011  -0.007  -0.097   0.001   0.002   0.027
  0.008  -0.111  -0.034  -0.011   0.169  -0.008   0.117   0.037   0.015  -0.185  -0.012   0.005   0.001  -0.097   0.005  -0.001
 -0.076   0.007  -0.003   0.202  -0.004   0.079  -0.008   0.002  -0.221   0.006   0.012  -0.004   0.002   0.005  -0.103  -0.001
 total augmentation occupancy for first ion, spin component:           2
  0.003   0.002  -0.007   0.002  -0.015  -0.004  -0.002   0.007  -0.002   0.014  -0.003  -0.001  -0.003   0.001  -0.002  -0.000
  0.002   0.028   0.002  -0.010   0.017  -0.002  -0.026  -0.002   0.008  -0.016   0.007   0.003   0.006  -0.005   0.001   0.000
 -0.007   0.002   0.005   0.001   0.011   0.007  -0.002  -0.005  -0.001  -0.010   0.002   0.001   0.003  -0.001   0.001  -0.000
  0.002  -0.010   0.001  -0.004   0.002  -0.002   0.009  -0.001   0.002  -0.002  -0.001  -0.000  -0.001   0.001   0.001   0.000
 -0.015   0.017   0.011   0.002   0.031   0.014  -0.016  -0.010  -0.002  -0.028   0.009   0.003   0.009  -0.004   0.003  -0.000
 -0.004  -0.002   0.007  -0.002   0.014   0.004   0.001  -0.006   0.001  -0.012   0.003   0.001   0.003  -0.001   0.002   0.000
 -0.002  -0.026  -0.002   0.009  -0.016   0.001   0.024   0.001  -0.007   0.014  -0.007  -0.002  -0.006   0.005  -0.001   0.000
  0.007  -0.002  -0.005  -0.001  -0.010  -0.006   0.001   0.005   0.001   0.009  -0.002  -0.001  -0.003   0.001  -0.001   0.000
 -0.002   0.008  -0.001   0.002  -0.002   0.001  -0.007   0.001  -0.001   0.001   0.001   0.000   0.001  -0.001  -0.001  -0.000
  0.014  -0.016  -0.010  -0.002  -0.028  -0.012   0.014   0.009   0.001   0.026  -0.008  -0.003  -0.009   0.003  -0.002   0.000
 -0.003   0.007   0.002  -0.001   0.009   0.003  -0.007  -0.002   0.001  -0.008   0.004   0.000   0.003  -0.002   0.001  -0.000
 -0.001   0.003   0.001  -0.000   0.003   0.001  -0.002  -0.001   0.000  -0.003   0.000   0.000   0.001  -0.000   0.000   0.000
 -0.003   0.006   0.003  -0.001   0.009   0.003  -0.006  -0.003   0.001  -0.009   0.003   0.001   0.003  -0.001   0.001  -0.000
  0.001  -0.005  -0.001   0.001  -0.004  -0.001   0.005   0.001  -0.001   0.003  -0.002  -0.000  -0.001   0.001  -0.000   0.000
 -0.002   0.001   0.001   0.001   0.003   0.002  -0.001  -0.001  -0.001  -0.002   0.001   0.000   0.001  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.425   0.462   9.897  10.784
  2        0.425   0.461   9.896  10.782
  3        0.424   0.459   9.896  10.779
  4        0.420   0.448   9.892  10.760
  5        0.424   0.459   9.895  10.778
  6        0.424   0.459   9.895  10.779
  7        0.339   6.400   4.204  10.943
  8        0.238   6.228   4.120  10.585
  9        0.641   0.047   0.000   0.688
 10        0.642   0.047   0.000   0.689
 11        0.641   0.047   0.000   0.688
 12        0.641   0.047   0.000   0.688
 13        0.641   0.047   0.000   0.688
 14        0.641   0.047   0.000   0.688
 15        0.641   0.047   0.000   0.688
 16        0.641   0.047   0.000   0.689
 17        0.641   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   0.688
 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        0.642   0.047   0.000   0.689
 27        0.643   0.047   0.000   0.690
 28        0.641   0.047   0.000   0.688
 29        0.641   0.047   0.000   0.688
 30        0.643   0.047   0.000   0.690
 31        0.641   0.047   0.000   0.688
 32        0.641   0.047   0.000   0.689
 33        0.870   1.766   0.000   2.636
 34        0.872   1.767   0.000   2.639
 35        0.872   1.769   0.000   2.641
 36        0.872   1.769   0.000   2.641
 37        0.871   1.768   0.000   2.639
 38        0.871   1.768   0.000   2.639
 39        0.871   1.766   0.000   2.637
 40        0.872   1.768   0.000   2.640
 41        0.872   1.768   0.000   2.640
 42        0.871   1.766   0.000   2.637
 43        0.871   1.769   0.000   2.640
 44        0.871   1.768   0.000   2.639
 45        0.871   1.769   0.000   2.640
 46        0.870   1.764   0.000   2.634
 47        0.871   1.769   0.000   2.640
 48        0.872   1.769   0.000   2.641
 49        0.871   1.768   0.000   2.639
 50        0.871   1.768   0.000   2.639
 51        0.871   1.769   0.000   2.640
 52        0.870   1.766   0.000   2.636
 53        0.870   1.766   0.000   2.636
 54        0.871   1.769   0.000   2.640
 55        0.871   1.768   0.000   2.639
 56        0.871   1.768   0.000   2.639
 57        0.860   1.685   0.000   2.545
 58        0.866   1.762   0.000   2.627
 59        0.862   1.692   0.000   2.554
 60        0.867   1.770   0.000   2.637
 61        0.862   1.690   0.000   2.552
 62        0.866   1.767   0.000   2.633
 63        0.863   1.687   0.000   2.550
 64        0.866   1.768   0.000   2.634
 65        0.862   1.688   0.000   2.550
 66        0.866   1.768   0.000   2.634
 67        0.862   1.691   0.000   2.553
 68        0.866   1.768   0.000   2.634
 69        0.860   1.687   0.000   2.548
 70        0.865   1.767   0.000   2.632
 71        0.862   1.691   0.000   2.554
 72        0.867   1.771   0.000   2.638
 73        0.862   1.689   0.000   2.551
 74        0.866   1.768   0.000   2.634
 75        0.860   1.691   0.000   2.551
 76        0.865   1.770   0.000   2.635
 77        0.860   1.691   0.000   2.551
 78        0.865   1.770   0.000   2.635
 79        0.862   1.689   0.000   2.550
 80        0.866   1.768   0.000   2.634
 81        1.550   3.463   0.000   5.013
 82        1.549   3.463   0.000   5.012
 83        1.569   3.572   0.000   5.141
 84        1.567   3.575   0.000   5.142
 85        1.567   3.576   0.000   5.143
 86        1.566   3.577   0.000   5.143
 87        1.567   3.572   0.000   5.139
 88        1.567   3.574   0.000   5.141
 89        1.571   3.563   0.000   5.134
 90        1.570   3.567   0.000   5.137
 91        1.569   3.570   0.000   5.139
 92        1.570   3.565   0.000   5.136
 93        1.567   3.572   0.000   5.139
 94        1.567   3.575   0.000   5.142
 95        1.567   3.575   0.000   5.142
 96        1.567   3.567   0.000   5.134
 97        1.567   3.576   0.000   5.142
 98        1.566   3.576   0.000   5.143
 99        1.566   3.573   0.000   5.140
100        1.566   3.575   0.000   5.142
101        1.565   3.578   0.000   5.143
102        1.569   3.567   0.000   5.136
103        1.569   3.567   0.000   5.136
104        1.566   3.577   0.000   5.143
105        1.566   3.573   0.000   5.140
106        1.567   3.575   0.000   5.141
107        1.608   3.324   0.000   4.932
------------------------------------------------
tot      102.473 196.410  67.694 366.577
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.002   0.003   0.001   0.006
  2        0.001   0.001   0.001   0.003
  3        0.001   0.001   0.001   0.003
  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        0.041   0.025   2.001   2.067
  8        0.034   0.039   3.288   3.361
  9        0.000  -0.000   0.000   0.000
 10        0.000  -0.000   0.000   0.000
 11        0.000   0.000   0.000   0.000
 12        0.000  -0.000   0.000   0.000
 13       -0.000   0.000   0.000   0.000
 14       -0.000   0.000   0.000  -0.000
 15        0.000  -0.000   0.000   0.000
 16        0.000  -0.000   0.000  -0.000
 17        0.000  -0.000   0.000  -0.000
 18        0.000  -0.000   0.000   0.000
 19       -0.000   0.000   0.000   0.000
 20       -0.000   0.000   0.000  -0.000
 21       -0.000   0.000   0.000  -0.000
 22       -0.000   0.000   0.000  -0.000
 23       -0.000   0.000   0.000  -0.000
 24       -0.000   0.000   0.000  -0.000
 25        0.000   0.000   0.000   0.000
 26        0.000   0.000   0.000   0.000
 27       -0.000   0.000   0.000  -0.000
 28       -0.000   0.000   0.000  -0.000
 29       -0.000   0.000   0.000  -0.000
 30       -0.000   0.000   0.000  -0.000
 31        0.000   0.000   0.000   0.000
 32        0.000   0.000   0.000   0.000
 33       -0.000  -0.001   0.000  -0.001
 34       -0.000  -0.001   0.000  -0.001
 35        0.000  -0.000   0.000  -0.000
 36        0.000  -0.000   0.000  -0.000
 37        0.000  -0.000   0.000  -0.000
 38       -0.000  -0.000   0.000  -0.000
 39       -0.000  -0.002   0.000  -0.002
 40       -0.000  -0.001   0.000  -0.001
 41       -0.000  -0.001   0.000  -0.001
 42       -0.000  -0.002   0.000  -0.002
 43       -0.000  -0.000   0.000  -0.000
 44       -0.000  -0.000   0.000  -0.000
 45        0.000   0.003   0.000   0.003
 46        0.000   0.003   0.000   0.004
 47        0.000   0.000   0.000   0.000
 48        0.000   0.000   0.000   0.000
 49        0.000   0.000   0.000   0.000
 50        0.000   0.000   0.000   0.000
 51        0.000   0.005   0.000   0.006
 52        0.000   0.006   0.000   0.007
 53        0.000   0.006   0.000   0.006
 54        0.000   0.005   0.000   0.005
 55        0.000   0.000   0.000   0.000
 56        0.000   0.000   0.000   0.000
 57        0.001   0.004   0.000   0.005
 58        0.000   0.003   0.000   0.003
 59        0.000   0.000   0.000   0.000
 60       -0.000  -0.000   0.000  -0.000
 61       -0.000  -0.000   0.000  -0.000
 62        0.000   0.000   0.000   0.000
 63        0.001   0.006   0.000   0.007
 64        0.000   0.006   0.000   0.006
 65        0.001   0.007   0.000   0.008
 66        0.000   0.006   0.000   0.006
 67       -0.000  -0.000   0.000  -0.000
 68        0.000   0.000   0.000   0.000
 69        0.002   0.018   0.000   0.020
 70        0.000  -0.001   0.000  -0.001
 71        0.000   0.000   0.000   0.000
 72       -0.000  -0.000   0.000  -0.000
 73        0.000   0.000   0.000   0.000
 74       -0.000  -0.000   0.000  -0.000
 75        0.004   0.034   0.000   0.038
 76       -0.001  -0.004   0.000  -0.005
 77        0.004   0.032   0.000   0.036
 78       -0.001  -0.004   0.000  -0.005
 79        0.000   0.000   0.000   0.000
 80       -0.000  -0.000   0.000  -0.000
 81        0.001   0.021   0.000   0.022
 82       -0.001   0.005   0.000   0.003
 83        0.002  -0.001   0.000   0.001
 84        0.000   0.003   0.000   0.003
 85        0.000  -0.000   0.000  -0.000
 86        0.000  -0.000   0.000  -0.000
 87        0.000   0.001   0.000   0.001
 88        0.000   0.000   0.000   0.000
 89        0.001   0.006   0.000   0.007
 90        0.000   0.008   0.000   0.008
 91        0.000   0.009   0.000   0.009
 92        0.001   0.004   0.000   0.005
 93        0.000   0.001   0.000   0.001
 94        0.000   0.000   0.000   0.000
 95        0.004   0.008   0.000   0.011
 96        0.000   0.009   0.000   0.009
 97        0.000   0.000   0.000   0.000
 98        0.000   0.000   0.000   0.000
 99        0.000  -0.000   0.000  -0.000
100        0.000  -0.000   0.000  -0.000
101        0.001  -0.027   0.000  -0.026
102        0.000   0.019   0.000   0.019
103        0.000   0.017   0.000   0.018
104        0.001  -0.025   0.000  -0.024
105        0.000  -0.000   0.000  -0.000
106        0.000  -0.000   0.000   0.000
107       -0.002  -0.145   0.000  -0.147
------------------------------------------------
tot        0.107   0.112   5.298   5.517
 
    FORLOC:  cpu time    0.2117: real time    0.2117
    FORNL :  cpu time   35.1742: real time   35.2153
    STRESS:  cpu time   50.2216: real time   50.3412
    FORCOR:  cpu time    1.0054: real time    1.0060
    OFIELD:  cpu time    0.0040: real time    0.0040

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

         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)   -5.62694

 E6    (eV) :    -3.8121
 E8    (eV) :    -1.8148
 % E8        : 32.25
    FORVDW:  cpu time    0.4585: real time    0.4588

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   282.29278   282.29278   282.29278
  Ewald   11043.92140 11217.51791 11442.24968   654.93351  -280.96586  -166.13167
  Hartree 20652.61747 20701.50740 21003.36829   406.62111   -56.70862    14.74010
  E(xc)   -2169.93214 -2169.02012 -2169.75065     1.47109    -1.50004    -1.21410
  Local  -36723.81049-36933.32480-37467.83187 -1037.73641   315.50779   132.52467
  n-local -1152.98524 -1149.60192 -1150.68907    -2.85344     2.89997     4.75919
  augment   582.36574   578.49006   580.84571     0.07229    -0.19365    -1.44047
  Kinetic  7484.74407  7468.86417  7477.38879   -23.09498    21.47158    16.18569
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -3.23399    -3.26070    -3.26500    -0.02118     0.00303    -0.01265
  -------------------------------------------------------------------------------------
  Total      -4.02040    -6.53521    -5.39136    -0.60801     0.51421    -0.58924
  in kB      -1.45579    -2.36641    -1.95221    -0.22016     0.18620    -0.21336
  external pressure =       -1.92 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
 -----------------------------------------------------------------------------------------------
   -.897E+01 0.710E+03 -.238E+03   0.751E+01 -.709E+03 0.238E+03   0.148E+01 -.118E+01 -.557E+00
   -.430E+02 0.440E+02 0.745E+03   0.426E+02 -.438E+02 -.745E+03   0.359E+00 -.216E+00 -.703E+00
   -.652E+03 -.297E+03 -.215E+03   0.651E+03 0.297E+03 0.215E+03   0.720E+00 0.441E-01 -.229E+00
   -.150E+02 -.635E+03 0.230E+03   0.156E+02 0.635E+03 -.231E+03   -.574E+00 0.452E+00 0.223E+00
   0.559E+03 0.312E+03 0.231E+03   -.559E+03 -.312E+03 -.231E+03   -.638E+00 -.159E+00 -.195E+00
   0.470E+01 -.115E+02 -.681E+03   -.458E+01 0.114E+02 0.681E+03   -.120E+00 0.179E+00 0.689E+00
   0.668E+03 -.352E+03 -.282E+03   -.665E+03 0.353E+03 0.280E+03   -.305E+01 -.105E+01 0.224E+01
   -.672E+03 0.413E+03 0.259E+03   0.667E+03 -.410E+03 -.257E+03   0.554E+01 -.310E+01 -.226E+01
   0.480E+02 -.788E+02 -.321E+01   -.483E+02 0.844E+02 0.151E+01   0.306E+00 -.561E+01 0.170E+01
   -.421E+02 0.835E+02 -.215E+01   0.468E+02 -.866E+02 0.307E+00   -.468E+01 0.311E+01 0.184E+01
   0.450E+02 0.255E+02 0.774E+02   -.497E+02 -.282E+02 -.797E+02   0.471E+01 0.271E+01 0.231E+01
   -.491E+02 -.269E+02 -.739E+02   0.495E+02 0.270E+02 0.798E+02   -.360E+00 -.115E+00 -.589E+01
   -.656E-01 0.550E+02 -.749E+02   0.754E-01 -.554E+02 0.807E+02   -.920E-02 0.383E+00 -.589E+01
   -.154E+01 -.511E+02 0.769E+02   0.161E+01 0.565E+02 -.792E+02   -.692E-01 -.542E+01 0.232E+01
   0.900E+02 0.100E+02 -.221E+02   -.948E+02 -.133E+02 0.212E+02   0.481E+01 0.326E+01 0.967E+00
   -.952E+02 -.107E+02 0.562E+01   0.100E+03 0.873E+01 -.789E+01   -.508E+01 0.200E+01 0.228E+01
   -.485E+02 0.158E+02 0.804E+02   0.534E+02 -.178E+02 -.828E+02   -.497E+01 0.208E+01 0.244E+01
   0.591E+02 -.770E+01 -.717E+02   -.598E+02 0.688E+01 0.775E+02   0.683E+00 0.822E+00 -.580E+01
   0.448E+02 0.817E+02 0.501E+00   -.494E+02 -.848E+02 -.233E+01   0.467E+01 0.310E+01 0.183E+01
   -.488E+02 -.783E+02 -.125E+01   0.491E+02 0.839E+02 -.535E+00   -.334E+00 -.562E+01 0.178E+01
   -.444E+02 0.808E+02 0.241E+00   0.447E+02 -.864E+02 0.143E+01   -.327E+00 0.561E+01 -.168E+01
   0.469E+02 -.793E+02 -.237E+01   -.516E+02 0.824E+02 0.420E+01   0.466E+01 -.311E+01 -.183E+01
   0.477E+02 0.253E+02 0.751E+02   -.481E+02 -.254E+02 -.810E+02   0.362E+00 0.127E+00 0.589E+01
   -.453E+02 -.266E+02 -.758E+02   0.500E+02 0.293E+02 0.781E+02   -.471E+01 -.271E+01 -.232E+01
   -.455E+02 -.798E+02 -.691E+00   0.502E+02 0.829E+02 0.252E+01   -.466E+01 -.312E+01 -.183E+01
   0.469E+02 0.796E+02 0.146E+01   -.472E+02 -.852E+02 0.313E+00   0.340E+00 0.562E+01 -.177E+01
   -.525E+02 0.103E+02 0.750E+02   0.533E+02 -.944E+01 -.808E+02   -.750E+00 -.852E+00 0.576E+01
   0.539E+02 -.137E+02 -.749E+02   -.588E+02 0.159E+02 0.773E+02   0.490E+01 -.216E+01 -.247E+01
   0.921E+02 0.795E+01 -.124E+02   -.972E+02 -.591E+01 0.145E+02   0.511E+01 -.204E+01 -.213E+01
   -.905E+02 -.124E+02 0.136E+02   0.954E+02 0.156E+02 -.128E+02   -.481E+01 -.326E+01 -.868E+00
   -.228E+00 -.532E+02 0.748E+02   0.220E+00 0.536E+02 -.807E+02   0.811E-02 -.391E+00 0.588E+01
   0.609E+00 0.523E+02 -.761E+02   -.676E+00 -.577E+02 0.784E+02   0.665E-01 0.542E+01 -.233E+01
   0.123E+03 -.163E+03 -.216E+02   -.124E+03 0.165E+03 0.212E+02   0.313E+00 -.173E+01 0.390E+00
   -.738E+02 0.190E+03 -.186E+02   0.754E+02 -.191E+03 0.180E+02   -.151E+01 0.118E+01 0.536E+00
   0.846E+02 0.473E+02 0.182E+03   -.861E+02 -.481E+02 -.183E+03   0.147E+01 0.822E+00 0.105E+01
   -.122E+03 -.674E+02 -.150E+03   0.122E+03 0.676E+02 0.152E+03   -.384E+00 -.193E+00 -.194E+01
   -.918E+00 0.138E+03 -.153E+03   0.917E+00 -.138E+03 0.155E+03   0.727E-03 0.438E+00 -.192E+01
   -.384E+01 -.946E+02 0.179E+03   0.386E+01 0.962E+02 -.180E+03   -.185E-01 -.166E+01 0.104E+01
   0.196E+03 0.464E+01 -.715E+02   -.197E+03 -.553E+01 0.713E+02   0.173E+01 0.882E+00 0.158E+00
   -.210E+03 -.413E+02 -.934E+01   0.212E+03 0.409E+02 0.856E+01   -.179E+01 0.446E+00 0.778E+00
   -.846E+02 0.303E+02 0.191E+03   0.863E+02 -.309E+02 -.192E+03   -.164E+01 0.570E+00 0.102E+01
   0.152E+03 -.202E+02 -.142E+03   -.153E+03 0.201E+02 0.143E+03   0.489E+00 0.114E+00 -.188E+01
   0.837E+02 0.189E+03 -.958E+01   -.851E+02 -.190E+03 0.915E+01   0.144E+01 0.126E+01 0.430E+00
   -.121E+03 -.161E+03 -.136E+02   0.121E+03 0.163E+03 0.132E+02   -.375E+00 -.188E+01 0.454E+00
   -.106E+03 0.173E+03 0.735E+01   0.106E+03 -.174E+03 -.705E+01   -.419E+00 0.168E+01 -.305E+00
   0.931E+02 -.179E+03 0.242E+01   -.944E+02 0.180E+03 -.201E+01   0.134E+01 -.125E+01 -.407E+00
   0.117E+03 0.620E+02 0.156E+03   -.117E+03 -.622E+02 -.158E+03   0.418E+00 0.226E+00 0.190E+01
   -.880E+02 -.520E+02 -.175E+03   0.895E+02 0.529E+02 0.176E+03   -.142E+01 -.821E+00 -.108E+01
   -.890E+02 -.181E+03 0.891E+01   0.904E+02 0.182E+03 -.848E+01   -.139E+01 -.129E+01 -.419E+00
   0.114E+03 0.168E+03 0.136E+02   -.114E+03 -.170E+03 -.132E+02   0.397E+00 0.188E+01 -.412E+00
   -.121E+03 0.339E+02 0.160E+03   0.121E+03 -.339E+02 -.161E+03   -.565E+00 -.346E-01 0.169E+01
   0.113E+03 -.176E+02 -.170E+03   -.115E+03 0.182E+02 0.171E+03   0.149E+01 -.589E+00 -.118E+01
   0.200E+03 0.313E+02 -.276E+02   -.202E+03 -.310E+02 0.281E+02   0.188E+01 -.351E+00 -.524E+00
   -.202E+03 -.143E+02 0.305E+02   0.203E+03 0.150E+02 -.305E+02   -.164E+01 -.677E+00 -.568E-01
   -.150E+01 -.130E+03 0.154E+03   0.151E+01 0.130E+03 -.156E+03   -.778E-02 -.469E+00 0.188E+01
   0.674E+00 0.101E+03 -.177E+03   -.692E+00 -.103E+03 0.178E+03   0.191E-01 0.165E+01 -.107E+01
   0.209E+03 0.115E+03 -.168E+03   -.213E+03 -.117E+03 0.171E+03   0.406E+01 0.171E+01 -.312E+01
   0.758E+02 0.383E+02 -.601E+02   -.761E+02 -.384E+02 0.603E+02   0.316E+00 0.144E+00 -.249E+00
   -.204E+03 -.110E+03 0.167E+03   0.208E+03 0.112E+03 -.170E+03   -.395E+01 -.238E+01 0.329E+01
   -.696E+02 -.377E+02 0.579E+02   0.702E+02 0.380E+02 -.584E+02   -.542E+00 -.333E+00 0.453E+00
   -.703E+01 0.234E+03 0.159E+03   0.696E+01 -.239E+03 -.162E+03   0.781E-01 0.462E+01 0.321E+01
   -.372E+01 0.794E+02 0.527E+02   0.372E+01 -.801E+02 -.531E+02   0.249E-02 0.636E+00 0.445E+00
   -.255E+02 -.202E+03 -.238E+03   0.248E+02 0.207E+03 0.241E+03   0.776E+00 -.467E+01 -.297E+01
   -.114E+02 -.695E+02 -.986E+02   0.113E+02 0.700E+02 0.991E+02   0.600E-01 -.565E+00 -.439E+00
   0.238E+03 -.607E+02 0.186E+03   -.242E+03 0.634E+02 -.189E+03   0.419E+01 -.265E+01 0.274E+01
   0.933E+02 -.119E+02 0.693E+02   -.939E+02 0.121E+02 -.697E+02   0.622E+00 -.289E+00 0.409E+00
   -.202E+03 0.127E+03 -.154E+03   0.206E+03 -.129E+03 0.157E+03   -.391E+01 0.234E+01 -.330E+01
   -.688E+02 0.447E+02 -.504E+02   0.693E+02 -.450E+02 0.508E+02   -.544E+00 0.316E+00 -.442E+00
   -.189E+03 -.106E+03 0.154E+03   0.194E+03 0.109E+03 -.157E+03   -.411E+01 -.244E+01 0.334E+01
   -.552E+02 -.321E+02 0.448E+02   0.558E+02 0.325E+02 -.453E+02   -.598E+00 -.400E+00 0.495E+00
   0.195E+03 0.103E+03 -.154E+03   -.199E+03 -.105E+03 0.157E+03   0.406E+01 0.243E+01 -.332E+01
   0.646E+02 0.321E+02 -.496E+02   -.653E+02 -.324E+02 0.501E+02   0.635E+00 0.362E+00 -.513E+00
   0.190E+03 -.113E+03 0.156E+03   -.194E+03 0.115E+03 -.160E+03   0.401E+01 -.241E+01 0.337E+01
   0.609E+02 -.359E+02 0.507E+02   -.615E+02 0.363E+02 -.512E+02   0.612E+00 -.365E+00 0.513E+00
   -.193E+03 0.105E+03 -.154E+03   0.197E+03 -.108E+03 0.157E+03   -.392E+01 0.301E+01 -.356E+01
   -.559E+02 0.350E+02 -.478E+02   0.566E+02 -.356E+02 0.484E+02   -.725E+00 0.537E+00 -.634E+00
   -.222E+01 0.214E+03 0.161E+03   0.221E+01 -.220E+03 -.164E+03   0.215E-01 0.531E+01 0.297E+01
   0.166E+00 0.659E+02 0.456E+02   -.163E+00 -.668E+02 -.461E+02   -.432E-02 0.972E+00 0.548E+00
   0.119E-01 -.222E+03 -.155E+03   0.568E-01 0.227E+03 0.158E+03   -.681E-01 -.474E+01 -.327E+01
   -.135E+00 -.713E+02 -.500E+02   0.145E+00 0.720E+02 0.505E+02   -.996E-02 -.715E+00 -.498E+00
   0.243E+01 0.495E+02 -.110E+02   -.267E+01 -.514E+02 0.117E+02   0.248E+00 0.190E+01 -.771E+00
   -.126E+02 0.100E+02 0.285E+01   0.113E+02 -.904E+01 -.241E+01   0.131E+01 -.985E+00 -.437E+00
   0.426E+03 -.103E+03 -.227E+03   -.436E+03 0.143E+03 0.219E+03   0.963E+01 -.401E+02 0.773E+01
   0.127E+03 0.463E+03 -.236E+03   -.106E+03 -.498E+03 0.235E+03   -.217E+02 0.345E+02 0.170E+01
   -.124E+03 -.639E+02 0.503E+03   0.992E+02 0.502E+02 -.533E+03   0.253E+02 0.137E+02 0.300E+02
   -.461E+03 -.235E+03 -.260E+02   0.478E+03 0.243E+03 0.630E+02   -.168E+02 -.821E+01 -.370E+02
   -.107E+02 0.514E+03 -.435E+02   0.108E+02 -.532E+03 0.811E+02   -.152E+00 0.181E+02 -.377E+02
   -.256E+02 0.145E+03 0.493E+03   0.265E+02 -.116E+03 -.523E+03   -.850E+00 -.288E+02 0.300E+02
   0.251E+03 -.100E+03 -.490E+03   -.287E+03 0.779E+02 0.499E+03   0.355E+02 0.222E+02 -.844E+01
   -.391E+03 -.356E+03 -.207E+03   0.431E+03 0.360E+03 0.194E+03   -.404E+02 -.409E+01 0.127E+02
   0.886E+02 -.894E+02 0.544E+03   -.596E+02 0.855E+02 -.575E+03   -.289E+02 0.385E+01 0.309E+02
   0.553E+03 0.251E+02 -.445E+01   -.571E+03 -.343E+02 0.411E+02   0.185E+02 0.914E+01 -.367E+02
   -.116E+03 0.457E+03 -.216E+03   0.900E+02 -.490E+03 0.213E+03   0.257E+02 0.327E+02 0.364E+01
   -.465E+03 -.931E+02 -.198E+03   0.482E+03 0.131E+03 0.193E+03   -.170E+02 -.377E+02 0.495E+01
   -.408E+03 0.133E+03 0.210E+03   0.419E+03 -.171E+03 -.205E+03   -.112E+02 0.383E+02 -.575E+01
   -.101E+03 -.442E+03 0.214E+03   0.771E+02 0.475E+03 -.210E+03   0.243E+02 -.333E+02 -.364E+01
   0.438E+03 0.227E+03 0.402E+02   -.454E+03 -.236E+03 -.772E+02   0.164E+02 0.879E+01 0.371E+02
   0.123E+03 0.459E+02 -.475E+03   -.984E+02 -.312E+02 0.505E+03   -.245E+02 -.148E+02 -.299E+02
   0.113E+03 -.432E+03 0.208E+03   -.886E+02 0.465E+03 -.203E+03   -.249E+02 -.329E+02 -.472E+01
   0.426E+03 0.115E+03 0.226E+03   -.443E+03 -.153E+03 -.223E+03   0.163E+02 0.379E+02 -.292E+01
   -.458E+03 0.148E+03 0.207E+02   0.473E+03 -.147E+03 -.552E+02   -.156E+02 -.112E+01 0.345E+02
   -.809E+02 0.802E+02 -.502E+03   0.537E+02 -.694E+02 0.533E+03   0.272E+02 -.107E+02 -.311E+02
   0.345E+03 0.329E+03 0.193E+03   -.387E+03 -.327E+03 -.186E+03   0.421E+02 -.163E+01 -.716E+01
   -.290E+03 0.237E+03 0.304E+03   0.325E+03 -.223E+03 -.307E+03   -.357E+02 -.134E+02 0.232E+01
   0.537E+01 -.490E+03 0.398E+02   -.558E+01 0.508E+03 -.772E+02   0.208E+00 -.180E+02 0.374E+02
   0.311E+01 -.132E+03 -.479E+03   -.351E+01 0.104E+03 0.509E+03   0.406E+00 0.283E+02 -.302E+02
   0.943E+02 -.780E+03 0.200E+03   -.890E+02 0.804E+03 -.210E+03   -.534E+01 -.247E+02 0.104E+02
 -----------------------------------------------------------------------------------------------
   -.446E+01 0.257E+02 -.602E+01   -.412E-12 0.568E-12 -.131E-11   0.450E+01 -.257E+02 0.608E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.17360      3.52380      4.44169         0.000826      0.002554      0.001359
      9.17213      5.34499      1.82597        -0.003146     -0.001080     -0.003220
     10.80254      6.26294      4.44893         0.002062     -0.001600      0.001449
     27.71416     17.78484     10.64755         0.002664      0.003301      0.000000
     26.04606     15.00864     10.65769        -0.002022     -0.000556      0.004534
     27.65379     15.94496     13.30649        -0.000676      0.000950     -0.000225
      7.66619      6.63497      4.31458         0.002408     -0.010724      0.007589
     29.30426     14.95774     10.66827        -0.004389      0.008078     -0.001688
     22.82609      5.17764      6.81781        -0.004793      0.003705      0.000924
     15.81718     17.40435      6.76674        -0.002339      0.013065     -0.003454
     21.06952     12.16246     14.04852        -0.000079      0.003190      0.002446
     13.97726      8.07696      2.49051        -0.001084      0.001973     -0.001471
     18.45987     15.76568      2.49767         0.000216     -0.001046     -0.002271
     18.47117      7.57423     14.05441        -0.000341     -0.003862      0.001473
     25.58667      9.13360      7.37321         0.005551     -0.003892      0.013398
     11.41524      9.67899      6.83285         0.000708     -0.001404      0.006440
     15.79875     12.22193     14.04532        -0.001439      0.002208      0.000654
     22.53896      7.46681      2.50504        -0.002747     -0.000911     -0.005704
     21.13773     17.25722      6.77806         0.001385     -0.001457      0.001904
     14.00336      5.01920      6.80101        -0.000812     -0.006029     -0.000808
     14.04973     16.37461      8.20545         0.002941      0.008119     -0.006310
     21.05253      4.14676      8.26119        -0.001695      0.001745     -0.001018
     22.83146     13.21010     12.59850        -0.001429      0.000855      0.002617
     15.73774      9.12798      1.04123        -0.003148     -0.000161     -0.001237
     15.76247      4.00248      8.27190        -0.001021     -0.003536     -0.000935
     22.89836     16.23779      8.24496         0.001463     -0.000621      0.001023
     14.08132     13.42712     12.68419         0.001021      0.000252      0.001570
     20.82039      8.68544      1.14643         0.002280      0.000169     -0.004702
     25.47001     11.30059      8.62992         0.004727      0.000463     -0.001602
     11.30699     11.83265      8.10119        -0.001701      0.000709     -0.003987
     18.43856      5.52729     12.60564        -0.000398     -0.001068      0.002424
     18.42728     13.71837      1.05001        -0.000919     -0.000284     -0.001552
     22.89476      4.13450      7.12627        -0.004963      0.015179     -0.002800
     14.96187     17.99114      7.09810         0.005883      0.001771     -0.003568
     21.93359     12.65911     14.48794        -0.004018      0.001251      0.001165
     13.89881      8.04892      1.40457         0.000783      0.002845      0.005248
     18.45828     15.84994      1.41159        -0.001152     -0.002139      0.003251
     18.45853      6.57853     14.49607         0.001274      0.005723     -0.003553
     26.48383      9.72742      7.54624         0.002162     -0.006387      0.005913
     10.47199     10.03645      7.24317         0.008219     -0.002680      0.006770
     14.88894     12.60178     14.50771         0.003521     -0.000460     -0.005364
     22.67568      7.61275      1.43386        -0.002884     -0.003060      0.006226
     21.99550     17.84109      7.10968        -0.001754     -0.005855      0.000471
     13.92995      3.98108      7.12285         0.002073      0.000823     -0.000927
     13.97906     17.41782      7.89846         0.002545      0.000748     -0.004006
     21.90867      3.56086      7.92891        -0.001100      0.003882     -0.001432
     22.90944     13.24011     13.68454        -0.002938      0.002767     -0.001383
     14.87382      8.63126      0.60167         0.003379      0.002119      0.003312
     14.90617      3.41682      7.93941         0.001761     -0.003308     -0.000333
     22.97230     17.27603      7.92442        -0.000432     -0.003077     -0.000085
     13.93552     13.27442     13.75285         0.000288      0.002706     -0.005828
     21.72237      8.29180      0.67939        -0.007098      0.002271     -0.000266
     26.41876     10.93295      8.24077        -0.002409     -0.000704      0.003082
     10.40975     11.23547      7.94324         0.006115      0.003071      0.002034
     18.44006      5.44220     13.69173        -0.001816     -0.001096     -0.002522
     18.43961     14.71362      0.60774         0.000158     -0.000844     -0.000479
      6.67680      3.96511      5.83459         0.000394      0.002657     -0.001499
      5.59600      3.37444      6.70204        -0.000941      0.009738     -0.003985
     11.73914      6.79657      1.68655        -0.002933      0.000580      0.001548
     12.79180      7.41511      0.82035        -0.002876      0.001490     -0.000620
      9.21611      2.38908      1.69508         0.001981     -0.001571     -0.000354
      9.20104      1.16364      0.82976         0.000502      0.000099      0.001959
      9.38840      8.02036      6.22215         0.003353     -0.003286      0.002381
      9.31145      9.26994      7.03918         0.001069     -0.008881      0.007617
      6.51862      6.46826      1.62783        -0.004440     -0.012102     -0.001013
      5.44211      7.12228      0.82357        -0.000109     -0.008948      0.000250
     11.77667      3.82796      5.82797         0.000902     -0.001333      0.000185
     12.83038      3.21603      6.70209        -0.002382     -0.004970     -0.000338
     30.22138     17.55424      9.18336        -0.000989     -0.001410      0.001361
     31.27653     18.17783      8.32328        -0.004215      0.003028     -0.002066
     25.06399     14.50399     13.40738        -0.000531      0.000758     -0.002029
     24.01417     13.87807     14.26930         0.000616      0.002504     -0.001876
     25.12105     17.42708      9.22298         0.001044     -0.004236      0.001746
     24.07167     18.04100      8.34626        -0.000302     -0.003273     -0.000149
     30.15931     14.51837     13.56444        -0.001392     -0.000270     -0.007376
     31.17452     13.78035     14.36463        -0.002560      0.000920     -0.003800
     27.50779     12.98643      9.19077         0.004120      0.002504      0.000046
     27.58072     11.69875      8.44611         0.001477      0.001664      0.001815
     27.67766     18.90152     13.41222         0.000650     -0.002055     -0.003370
     27.69646     20.12833     14.27393        -0.000152     -0.002531     -0.000118
      9.10106      5.41293      3.82132         0.005469      0.004310      0.002597
     27.72429     15.88135     11.30907         0.001050     -0.004506      0.000309
      6.60404      5.17935      5.46566        -0.000848     -0.003632     -0.003850
      7.61914      3.14696      5.52979        -0.006634      0.005383      0.005438
     10.75090      6.24738      1.09409        -0.000409     -0.003835      0.002750
     11.91461      6.86407      2.94872        -0.006428      0.006424     -0.004570
      9.21447      2.21537      2.95948         0.004611     -0.004820      0.001421
      9.22978      3.51799      1.09790         0.001321     -0.000311      0.001971
      8.35245      7.26880      6.12713         0.008308      0.000782     -0.002481
     10.50145      7.79142      5.63756         0.003969     -0.000608     -0.001251
      7.60033      6.18674      1.01140        -0.002700     -0.002995      0.001500
      6.31244      6.24624      2.87639        -0.003438     -0.012023     -0.013529
     10.78319      3.09468      5.50341         0.003724      0.005393     -0.002970
     11.95468      5.04113      5.47366         0.006740     -0.003312      0.006071
     30.34771     16.32889      9.51956         0.005115      0.000711      0.001386
     29.23845     18.30158      9.53506         0.006018      0.003200      0.001504
     24.90561     14.41983     12.14315        -0.001665      0.000998      0.004876
     26.03924     15.07422     14.00265        -0.000691      0.001387      0.001983
     26.09792     18.16762      9.58014         0.003016     -0.002471      0.001054
     24.95667     16.20207      9.54739        -0.002640      0.003834     -0.001116
     30.35187     14.63471     12.29577         0.003124     -0.000382      0.003655
     29.14236     14.99606     14.17330        -0.000836      0.001909      0.000782
     26.36386     13.37951      9.60338         0.001100      0.000677     -0.000029
     28.60107     13.63738      9.39010         0.002709     -0.001767     -0.004157
     27.67653     19.07022     12.14670        -0.000803     -0.004246      0.005469
     27.66454     17.77403     14.01372        -0.000745      0.006534     -0.004606
      7.98948      8.08034      3.69814        -0.022391      0.003633     -0.009068
 -----------------------------------------------------------------------------------
    total drift:                                0.037148      0.015656      0.063654


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -747.77841048 eV

  energy  without entropy=     -747.77807520  energy(sigma->0) =     -747.77824284
 


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


    POTLOK:  cpu time    0.9349: real time    0.9354


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


 stress matrix after NEB project (eV)
     -4.02040     -0.60801     -0.58924
     -0.60801     -6.53521      0.51421
     -0.58924      0.51421     -5.39136
  FORCES: max atom, RMS     0.024430    0.006842
  FORCE total and by dimension    0.070770    0.022391
  Stress total and by dimension    9.481662    6.535213
 writing wavefunctions
     LOOP+:  cpu time  322.7058: real time  323.6264
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.425   0.462   9.897  10.784
  2        0.425   0.461   9.896  10.782
  3        0.424   0.459   9.896  10.779
  4        0.420   0.448   9.892  10.760
  5        0.424   0.459   9.895  10.778
  6        0.424   0.459   9.895  10.779
  7        0.339   6.400   4.204  10.943
  8        0.238   6.228   4.120  10.585
  9        0.641   0.047   0.000   0.688
 10        0.642   0.047   0.000   0.689
 11        0.641   0.047   0.000   0.688
 12        0.641   0.047   0.000   0.688
 13        0.641   0.047   0.000   0.688
 14        0.641   0.047   0.000   0.688
 15        0.641   0.047   0.000   0.688
 16        0.641   0.047   0.000   0.689
 17        0.641   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   0.688
 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        0.642   0.047   0.000   0.689
 27        0.643   0.047   0.000   0.690
 28        0.641   0.047   0.000   0.688
 29        0.641   0.047   0.000   0.688
 30        0.643   0.047   0.000   0.690
 31        0.641   0.047   0.000   0.688
 32        0.641   0.047   0.000   0.689
 33        0.870   1.766   0.000   2.636
 34        0.872   1.767   0.000   2.639
 35        0.872   1.769   0.000   2.641
 36        0.872   1.769   0.000   2.641
 37        0.871   1.768   0.000   2.639
 38        0.871   1.768   0.000   2.639
 39        0.871   1.766   0.000   2.637
 40        0.872   1.768   0.000   2.640
 41        0.872   1.768   0.000   2.640
 42        0.871   1.766   0.000   2.637
 43        0.871   1.769   0.000   2.640
 44        0.871   1.768   0.000   2.639
 45        0.871   1.769   0.000   2.640
 46        0.870   1.764   0.000   2.634
 47        0.871   1.769   0.000   2.640
 48        0.872   1.769   0.000   2.641
 49        0.871   1.768   0.000   2.639
 50        0.871   1.768   0.000   2.639
 51        0.871   1.769   0.000   2.640
 52        0.870   1.766   0.000   2.636
 53        0.870   1.766   0.000   2.636
 54        0.871   1.769   0.000   2.640
 55        0.871   1.768   0.000   2.639
 56        0.871   1.768   0.000   2.639
 57        0.860   1.685   0.000   2.545
 58        0.866   1.762   0.000   2.627
 59        0.862   1.692   0.000   2.554
 60        0.867   1.770   0.000   2.637
 61        0.862   1.690   0.000   2.552
 62        0.866   1.767   0.000   2.633
 63        0.863   1.687   0.000   2.550
 64        0.866   1.768   0.000   2.634
 65        0.862   1.688   0.000   2.550
 66        0.866   1.768   0.000   2.634
 67        0.862   1.691   0.000   2.553
 68        0.866   1.768   0.000   2.634
 69        0.860   1.687   0.000   2.548
 70        0.865   1.767   0.000   2.632
 71        0.862   1.691   0.000   2.554
 72        0.867   1.771   0.000   2.638
 73        0.862   1.689   0.000   2.551
 74        0.866   1.768   0.000   2.634
 75        0.860   1.691   0.000   2.551
 76        0.865   1.770   0.000   2.635
 77        0.860   1.691   0.000   2.551
 78        0.865   1.770   0.000   2.635
 79        0.862   1.689   0.000   2.550
 80        0.866   1.768   0.000   2.634
 81        1.550   3.463   0.000   5.013
 82        1.549   3.463   0.000   5.012
 83        1.569   3.572   0.000   5.141
 84        1.567   3.575   0.000   5.142
 85        1.567   3.576   0.000   5.143
 86        1.566   3.577   0.000   5.143
 87        1.567   3.572   0.000   5.139
 88        1.567   3.574   0.000   5.141
 89        1.571   3.563   0.000   5.134
 90        1.570   3.567   0.000   5.137
 91        1.569   3.570   0.000   5.139
 92        1.570   3.565   0.000   5.136
 93        1.567   3.572   0.000   5.139
 94        1.567   3.575   0.000   5.142
 95        1.567   3.575   0.000   5.142
 96        1.567   3.567   0.000   5.134
 97        1.567   3.576   0.000   5.142
 98        1.566   3.576   0.000   5.143
 99        1.566   3.573   0.000   5.140
100        1.566   3.575   0.000   5.142
101        1.565   3.578   0.000   5.143
102        1.569   3.567   0.000   5.136
103        1.569   3.567   0.000   5.136
104        1.566   3.577   0.000   5.143
105        1.566   3.573   0.000   5.140
106        1.567   3.575   0.000   5.141
107        1.608   3.324   0.000   4.932
------------------------------------------------
tot      102.473 196.410  67.694 366.577
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.002   0.003   0.001   0.006
  2        0.001   0.001   0.001   0.003
  3        0.001   0.001   0.001   0.003
  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        0.041   0.025   2.001   2.067
  8        0.034   0.039   3.288   3.361
  9        0.000  -0.000   0.000   0.000
 10        0.000  -0.000   0.000   0.000
 11        0.000   0.000   0.000   0.000
 12        0.000  -0.000   0.000   0.000
 13       -0.000   0.000   0.000   0.000
 14       -0.000   0.000   0.000  -0.000
 15        0.000  -0.000   0.000   0.000
 16        0.000  -0.000   0.000  -0.000
 17        0.000  -0.000   0.000  -0.000
 18        0.000  -0.000   0.000   0.000
 19       -0.000   0.000   0.000   0.000
 20       -0.000   0.000   0.000  -0.000
 21       -0.000   0.000   0.000  -0.000
 22       -0.000   0.000   0.000  -0.000
 23       -0.000   0.000   0.000  -0.000
 24       -0.000   0.000   0.000  -0.000
 25        0.000   0.000   0.000   0.000
 26        0.000   0.000   0.000   0.000
 27       -0.000   0.000   0.000  -0.000
 28       -0.000   0.000   0.000  -0.000
 29       -0.000   0.000   0.000  -0.000
 30       -0.000   0.000   0.000  -0.000
 31        0.000   0.000   0.000   0.000
 32        0.000   0.000   0.000   0.000
 33       -0.000  -0.001   0.000  -0.001
 34       -0.000  -0.001   0.000  -0.001
 35        0.000  -0.000   0.000  -0.000
 36        0.000  -0.000   0.000  -0.000
 37        0.000  -0.000   0.000  -0.000
 38       -0.000  -0.000   0.000  -0.000
 39       -0.000  -0.002   0.000  -0.002
 40       -0.000  -0.001   0.000  -0.001
 41       -0.000  -0.001   0.000  -0.001
 42       -0.000  -0.002   0.000  -0.002
 43       -0.000  -0.000   0.000  -0.000
 44       -0.000  -0.000   0.000  -0.000
 45        0.000   0.003   0.000   0.003
 46        0.000   0.003   0.000   0.004
 47        0.000   0.000   0.000   0.000
 48        0.000   0.000   0.000   0.000
 49        0.000   0.000   0.000   0.000
 50        0.000   0.000   0.000   0.000
 51        0.000   0.005   0.000   0.006
 52        0.000   0.006   0.000   0.007
 53        0.000   0.006   0.000   0.006
 54        0.000   0.005   0.000   0.005
 55        0.000   0.000   0.000   0.000
 56        0.000   0.000   0.000   0.000
 57        0.001   0.004   0.000   0.005
 58        0.000   0.003   0.000   0.003
 59        0.000   0.000   0.000   0.000
 60       -0.000  -0.000   0.000  -0.000
 61       -0.000  -0.000   0.000  -0.000
 62        0.000   0.000   0.000   0.000
 63        0.001   0.006   0.000   0.007
 64        0.000   0.006   0.000   0.006
 65        0.001   0.007   0.000   0.008
 66        0.000   0.006   0.000   0.006
 67       -0.000  -0.000   0.000  -0.000
 68        0.000   0.000   0.000   0.000
 69        0.002   0.018   0.000   0.020
 70        0.000  -0.001   0.000  -0.001
 71        0.000   0.000   0.000   0.000
 72       -0.000  -0.000   0.000  -0.000
 73        0.000   0.000   0.000   0.000
 74       -0.000  -0.000   0.000  -0.000
 75        0.004   0.034   0.000   0.038
 76       -0.001  -0.004   0.000  -0.005
 77        0.004   0.032   0.000   0.036
 78       -0.001  -0.004   0.000  -0.005
 79        0.000   0.000   0.000   0.000
 80       -0.000  -0.000   0.000  -0.000
 81        0.001   0.021   0.000   0.022
 82       -0.001   0.005   0.000   0.003
 83        0.002  -0.001   0.000   0.001
 84        0.000   0.003   0.000   0.003
 85        0.000  -0.000   0.000  -0.000
 86        0.000  -0.000   0.000  -0.000
 87        0.000   0.001   0.000   0.001
 88        0.000   0.000   0.000   0.000
 89        0.001   0.006   0.000   0.007
 90        0.000   0.008   0.000   0.008
 91        0.000   0.009   0.000   0.009
 92        0.001   0.004   0.000   0.005
 93        0.000   0.001   0.000   0.001
 94        0.000   0.000   0.000   0.000
 95        0.004   0.008   0.000   0.011
 96        0.000   0.009   0.000   0.009
 97        0.000   0.000   0.000   0.000
 98        0.000   0.000   0.000   0.000
 99        0.000  -0.000   0.000  -0.000
100        0.000  -0.000   0.000  -0.000
101        0.001  -0.027   0.000  -0.026
102        0.000   0.019   0.000   0.019
103        0.000   0.017   0.000   0.018
104        0.001  -0.025   0.000  -0.024
105        0.000  -0.000   0.000  -0.000
106        0.000  -0.000   0.000   0.000
107       -0.002  -0.145   0.000  -0.147
------------------------------------------------
tot        0.107   0.112   5.298   5.517
 

 total amount of memory used by VASP on root node   389902. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      39197. kBytes
   fftplans  :      19116. kBytes
   grid      :      56739. kBytes
   one-center:        248. kBytes
   wavefun   :     244602. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      448.430
                            User time (sec):      445.281
                          System time (sec):        3.150
                         Elapsed time (sec):      450.992
  
                   Maximum memory used (kb):      548704.
                   Average memory used (kb):           0.
  
                          Minor page faults:       152692
                          Major page faults:            9
                 Voluntary context switches:         6637
