 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.09.03  10:28:12
 running on  100 total cores
 distrk:  each k-point on  100 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  10 cores,   10 groups


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


 INCAR:
 POTCAR:    PAW_PBE Zn 06Sep2000                  
 POTCAR:    PAW_PBE Ni 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 Ni 02Aug2007                  
   VRHFIN =Ni:                                                                  
   LEXCH  = PE                                                                  
   EATOM  =  1077.6739 eV,   79.2068 Ry                                         
                                                                                
   TITEL  = PAW_PBE Ni 02Aug2007                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   58.690; ZVAL   =   10.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.430; RWIGS  =    1.286    wigner-seitz radius (au A)           
   ENMAX  =  269.532; ENMIN  =  202.149 eV                                      
   RCLOC  =    1.201    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  544.565                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.357    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.390    radius for radial grids                                 
   RDEPT  =    1.838    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -8206.4253   2.0000                                         
     2  0  0.50      -976.1748   2.0000                                         
     2  1  1.50      -839.0571   6.0000                                         
     3  0  0.50      -105.9991   2.0000                                         
     3  1  1.50       -66.4603   6.0000                                         
     3  2  2.50        -4.6458   9.0000                                         
     4  0  0.50        -4.4926   1.0000                                         
     4  1  1.50        -4.0817   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2     -4.6457903     23  2.300                                             
     2     -6.0063729     23  2.300                                             
     0     -4.4925590     23  2.300                                             
     0      5.0102601     23  2.300                                             
     1     -2.7211652     23  2.300                                             
     1     16.5183231     23  2.300                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  644.873                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508458     23  1.200                                             
     0     -8.2022199     23  1.200                                             
     1     -5.2854383     23  1.500                                             
     1     34.0145650     23  1.500                                             
     2     -5.4423304      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE O 08Apr2002                   
   VRHFIN =O: s2p4                                                              
   LEXCH  = PE                                                                  
   EATOM  =   432.3788 eV,   31.7789 Ry                                         
                                                                                
   TITEL  = PAW_PBE O 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.520    outmost cutoff radius                                   
   RWIGS  =    1.550; RWIGS  =    0.820    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  605.392                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.553    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.550    radius for radial grids                                 
   RDEPT  =    1.329    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -514.6923   2.0000                                         
     2  0  0.50       -23.9615   2.0000                                         
     2  1  0.50        -9.0305   4.0000                                         
     3  2  1.50        -9.5241   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -23.9615318     23  1.200                                             
     0     -9.5240782     23  1.200                                             
     1     -9.0304911     23  1.520                                             
     1      8.1634956     23  1.520                                             
     2     -9.5240782      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 

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

  PAW_PBE Zn 06Sep2000                  :
 energy of atom  1       EATOM=-1748.8345
 kinetic energy error for atom=    0.0029 (will be added to EATOM!!)
  PAW_PBE Ni 02Aug2007                  :
 energy of atom  2       EATOM=-1077.6739
 kinetic energy error for atom=    0.0030 (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 Ni  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 Ni  H  C  O                          
  positions in cartesian coordinates
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.292  0.119  0.295-  84 1.96  87 1.96  93 1.96  81 1.97
   2  0.290  0.293  0.123-  91 1.96  85 1.97  88 1.97  81 1.97
   3  0.292  0.294  0.295-  90 1.96  86 1.96  94 1.97  81 1.97
   4  0.708  0.881  0.706-  96 1.96  99 1.96 105 1.96  82 1.97
   5  0.710  0.706  0.707- 103 1.96  97 1.97 100 1.97  82 1.97
   6  0.707  0.706  0.882- 102 1.96  98 1.96 106 1.97  82 1.97
   7  0.116  0.294  0.298-  92 1.93  89 1.94  83 1.94  81 1.95
   8  0.884  0.706  0.708- 104 1.93 101 1.94  95 1.94  82 1.95
   9  0.936  0.166  0.445-  33 1.09
  10  0.164  0.928  0.452-  34 1.09
  11  0.452  0.452  0.931-  35 1.09
  12  0.452  0.452  0.166-  36 1.09
  13  0.451  0.932  0.166-  37 1.09
  14  0.451  0.166  0.931-  38 1.09
  15  0.935  0.457  0.446-  39 1.09
  16  0.166  0.456  0.452-  40 1.09
  17  0.161  0.452  0.934-  41 1.09
  18  0.931  0.451  0.170-  42 1.09
  19  0.452  0.931  0.452-  43 1.09
  20  0.453  0.165  0.453-  44 1.09
  21  0.064  0.834  0.546-  45 1.09
  22  0.837  0.072  0.543-  46 1.09
  23  0.548  0.548  0.834-  47 1.09
  24  0.548  0.548  0.069-  48 1.09
  25  0.549  0.068  0.549-  49 1.09
  26  0.549  0.834  0.549-  50 1.09
  27  0.064  0.544  0.838-  51 1.09
  28  0.834  0.545  0.074-  52 1.09
  29  0.838  0.548  0.547-  53 1.09
  30  0.069  0.550  0.551-  54 1.09
  31  0.548  0.069  0.835-  55 1.09
  32  0.547  0.835  0.070-  56 1.09
  33  0.963  0.093  0.468-   9 1.09  46 1.39  58 1.40
  34  0.092  0.958  0.472-  10 1.09  45 1.39  58 1.40
  35  0.473  0.473  0.960-  11 1.09  47 1.39  60 1.40
  36  0.473  0.473  0.093-  12 1.09  48 1.39  60 1.40
  37  0.472  0.961  0.094-  13 1.09  56 1.39  62 1.40
  38  0.473  0.094  0.961-  14 1.09  55 1.39  62 1.40
  39  0.964  0.477  0.469-  15 1.09  53 1.39  64 1.40
  40  0.094  0.477  0.473-  16 1.09  54 1.39  64 1.40
  41  0.090  0.472  0.964-  17 1.09  51 1.39  66 1.40
  42  0.960  0.472  0.097-  18 1.09  52 1.39  66 1.40
  43  0.474  0.960  0.474-  19 1.09  50 1.39  68 1.40
  44  0.474  0.092  0.474-  20 1.09  49 1.39  68 1.40
  45  0.037  0.907  0.524-  21 1.09  34 1.39  70 1.40
  46  0.908  0.041  0.522-  22 1.09  33 1.39  70 1.40
  47  0.527  0.527  0.907-  23 1.09  35 1.39  72 1.40
  48  0.527  0.527  0.040-  24 1.09  36 1.39  72 1.40
  49  0.528  0.039  0.527-  25 1.09  44 1.39  74 1.40
  50  0.527  0.906  0.527-  26 1.09  43 1.39  74 1.40
  51  0.036  0.524  0.911-  27 1.09  41 1.39  76 1.40
  52  0.906  0.524  0.044-  28 1.09  42 1.39  76 1.40
  53  0.910  0.528  0.525-  29 1.09  39 1.39  78 1.40
  54  0.040  0.529  0.528-  30 1.09  40 1.39  78 1.40
  55  0.526  0.040  0.907-  31 1.09  38 1.39  80 1.40
  56  0.526  0.908  0.040-  32 1.09  37 1.39  80 1.40
  57  0.115  0.107  0.382-  84 1.28  83 1.28  58 1.49
  58  0.056  0.052  0.442-  33 1.40  34 1.40  57 1.49
  59  0.388  0.389  0.112-  85 1.28  86 1.28  60 1.50
  60  0.446  0.446  0.054-  36 1.40  35 1.40  59 1.50
  61  0.388  0.112  0.112-  87 1.28  88 1.28  62 1.49
  62  0.445  0.055  0.054-  38 1.40  37 1.40  61 1.49
  63  0.115  0.397  0.382-  90 1.28  89 1.28  64 1.49
  64  0.056  0.451  0.443-  39 1.40  40 1.40  63 1.49
  65  0.110  0.389  0.114-  91 1.28  92 1.28  66 1.50
  66  0.052  0.446  0.057-  42 1.40  41 1.40  65 1.50
  67  0.390  0.111  0.389-  93 1.28  94 1.28  68 1.49
  68  0.447  0.053  0.447-  44 1.40  43 1.40  67 1.49
  69  0.885  0.893  0.604-  96 1.28  95 1.28  70 1.49
  70  0.945  0.948  0.549-  45 1.40  46 1.40  69 1.49
  71  0.611  0.611  0.889-  97 1.28  98 1.28  72 1.50
  72  0.554  0.554  0.946-  48 1.40  47 1.40  71 1.50
  73  0.612  0.888  0.612-  99 1.28 100 1.28  74 1.49
  74  0.555  0.945  0.554-  50 1.40  49 1.40  73 1.49
  75  0.884  0.603  0.895- 102 1.28 101 1.28  76 1.49
  76  0.943  0.549  0.951-  51 1.40  52 1.40  75 1.49
  77  0.890  0.611  0.613- 103 1.28 104 1.28  78 1.50
  78  0.948  0.555  0.554-  54 1.40  53 1.40  77 1.50
  79  0.610  0.889  0.890- 105 1.28 106 1.28  80 1.49
  80  0.553  0.947  0.947-  56 1.40  55 1.40  79 1.49
  81  0.245  0.250  0.255-   7 1.95   1 1.97   3 1.97   2 1.97
  82  0.755  0.749  0.751-   8 1.95   4 1.97   6 1.97   5 1.97
  83  0.080  0.191  0.347-  57 1.28   7 1.94
  84  0.198  0.066  0.371-  57 1.28   1 1.96
  85  0.366  0.366  0.072-  59 1.28   2 1.97
  86  0.367  0.367  0.196-  59 1.28   3 1.96
  87  0.366  0.071  0.196-  61 1.28   1 1.96
  88  0.365  0.196  0.073-  61 1.28   2 1.97
  89  0.079  0.384  0.347-  63 1.28   7 1.94
  90  0.198  0.367  0.370-  63 1.28   3 1.96
  91  0.193  0.367  0.074-  65 1.28   2 1.96
  92  0.071  0.367  0.199-  65 1.28   7 1.93
  93  0.368  0.071  0.367-  67 1.28   1 1.96
  94  0.367  0.195  0.367-  67 1.28   3 1.97
  95  0.920  0.809  0.617-  69 1.28   8 1.94
  96  0.802  0.934  0.635-  69 1.28   4 1.96
  97  0.634  0.634  0.804-  71 1.28   5 1.97
  98  0.633  0.633  0.930-  71 1.28   6 1.96
  99  0.635  0.928  0.633-  73 1.28   4 1.96
 100  0.635  0.804  0.634-  73 1.28   5 1.97
 101  0.921  0.617  0.811-  75 1.28   8 1.94
 102  0.802  0.633  0.935-  75 1.28   6 1.96
 103  0.806  0.633  0.635-  77 1.28   5 1.96
 104  0.928  0.634  0.636-  77 1.28   8 1.93
 105  0.632  0.929  0.805-  79 1.28   4 1.96
 106  0.633  0.805  0.930-  79 1.28   6 1.97
 

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
 -0.015754  0.005612  0.000048      2.000000
 -0.000148  0.016649  0.027029      2.000000
  0.000071  0.016804 -0.027124      2.000000
  0.015677  0.027842 -0.000142      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      4   k-points in BZ     NKDIM =      4   number of bands    NBANDS=    290
   number of dos      NEDOS =    301   number of ions     NIONS =    106
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  20488
   dimension x,y,z NGX =   140 NGY =  140 NGZ =  140
   dimension x,y,z NGXF=   280 NGYF=  280 NGZF=  280
   support grid    NGXF=   280 NGYF=  280 NGZF=  280
   ions per type =               6   2  24  48  26
 NGX,Y,Z   is equivalent  to a cutoff of  12.62, 12.71, 12.73 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.25, 25.43, 25.47 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   137 NGY =  136 NGZ =  136
 SYSTEM =  unknown system                          
 POSCAR =  Zn Ni  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.  34.28 34.04 33.98*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=  -0.777E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  65.39 58.69  1.00 12.01 16.00
  Ionic Valenz
   ZVAL   =  12.00 10.00  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 =     464.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

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

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

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.86E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      41.35       279.07
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.774417  1.463436  8.159712  0.599722
  Thomas-Fermi vector in A             =   1.876469
 
 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           58
 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 :     4383.47
      direct lattice vectors                 reciprocal lattice vectors
   -15.919144793 -0.063107977 -9.297936057    -0.031212130 -0.022074665 -0.053962136
   -15.844648262 -0.010547254  9.168985740    -0.031651091 -0.022384499  0.054342270
   -10.553206353 14.921749762 -0.000084841    -0.000154376  0.066907088 -0.000189809

  length of vectors
    18.435692785 18.306372915 18.276454259     0.066131687  0.066752825  0.066907535


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     4383.47
      direct lattice vectors                 reciprocal lattice vectors
   -15.919144793 -0.063107977 -9.297936057    -0.031212130 -0.022074665 -0.053962136
   -15.844648262 -0.010547254  9.168985740    -0.031651091 -0.022384499  0.054342270
   -10.553206353 14.921749762 -0.000084841    -0.000154376  0.066907088 -0.000189809

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
  -0.01575440  0.00561198  0.00004758       0.250
  -0.00014833  0.01664931  0.02702865       0.250
   0.00007115  0.01680423 -0.02712355       0.250
   0.01567721  0.02784156 -0.00014249       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) 
   0.29187138  0.11929307  0.29531976
   0.29029883  0.29345017  0.12334983
   0.29245596  0.29410579  0.29534327
   0.70830339  0.88052373  0.70646653
   0.70963969  0.70638396  0.70727391
   0.70745110  0.70572691  0.88200576
   0.11582609  0.29375429  0.29809559
   0.88420073  0.70610557  0.70764808
   0.93602848  0.16555819  0.44494494
   0.16354523  0.92763275  0.45205456
   0.45176759  0.45162849  0.93058748
   0.45165770  0.45161794  0.16573904
   0.45079534  0.93193736  0.16640194
   0.45135529  0.16611452  0.93108894
   0.93549949  0.45658728  0.44564969
   0.16578270  0.45584052  0.45216481
   0.16139228  0.45218898  0.93375675
   0.93108897  0.45117641  0.16974067
   0.45229161  0.93056932  0.45199446
   0.45284538  0.16466334  0.45257393
   0.06427176  0.83401712  0.54636104
   0.83676744  0.07194648  0.54325301
   0.54829888  0.54820007  0.83409280
   0.54810903  0.54820552  0.06927084
   0.54933128  0.06793377  0.54918182
   0.54877369  0.83378898  0.54862843
   0.06435386  0.54398810  0.83798811
   0.83401320  0.54463142  0.07405614
   0.83843043  0.54844440  0.54655294
   0.06865428  0.54959949  0.55119001
   0.54780550  0.06932734  0.83474608
   0.54724966  0.83523288  0.07002632
   0.96349309  0.09298159  0.46787709
   0.09192185  0.95844009  0.47164307
   0.47324169  0.47312566  0.96026242
   0.47318402  0.47315077  0.09309847
   0.47235518  0.96129239  0.09375632
   0.47264304  0.09364463  0.96081327
   0.96414844  0.47701245  0.46922960
   0.09406253  0.47679292  0.47294621
   0.08963726  0.47247464  0.96372010
   0.95960452  0.47207944  0.09709504
   0.47401472  0.95987702  0.47362262
   0.47433450  0.09219035  0.47391538
   0.03682297  0.90659451  0.52427939
   0.90839571  0.04113645  0.52207020
   0.52677458  0.52667039  0.90675684
   0.52663206  0.52668253  0.03964279
   0.52774895  0.03860740  0.52745841
   0.52745527  0.90626056  0.52718986
   0.03569052  0.52354596  0.91065556
   0.90573333  0.52375961  0.04406274
   0.91017670  0.52814013  0.52511535
   0.04015695  0.52862134  0.52803256
   0.52607056  0.04003032  0.90741714
   0.52577310  0.90771633  0.04037693
   0.11539248  0.10683344  0.38236930
   0.05558375  0.05189796  0.44199074
   0.38848381  0.38864681  0.11169572
   0.44614184  0.44609218  0.05374572
   0.38765881  0.11180586  0.11201324
   0.44543124  0.05454102  0.05427283
   0.11537625  0.39664075  0.38234689
   0.05645569  0.45114248  0.44267872
   0.11007523  0.38909125  0.11419776
   0.05187461  0.44592083  0.05728798
   0.38972725  0.11069950  0.38914153
   0.44723893  0.05310913  0.44665033
   0.88485440  0.89280441  0.60449332
   0.94472556  0.94768546  0.54941447
   0.61134997  0.61125173  0.88905043
   0.55375270  0.55374254  0.94617166
   0.61246701  0.88809289  0.61150794
   0.55467163  0.94536720  0.55430465
   0.88448852  0.60347826  0.89459906
   0.94337977  0.54927509  0.95052915
   0.88969859  0.61124892  0.61293174
   0.94789480  0.55470937  0.55437469
   0.61036533  0.88918159  0.88952553
   0.55284850  0.94680051  0.94692013
   0.24479085  0.25040080  0.25526425
   0.75523554  0.74939645  0.75055511
   0.08014735  0.19056245  0.34658924
   0.19787489  0.06574114  0.37100816
   0.36559806  0.36620774  0.07240536
   0.36669681  0.36658581  0.19614107
   0.36558462  0.07147018  0.19644982
   0.36487473  0.19623414  0.07265142
   0.07923532  0.38377903  0.34742026
   0.19811951  0.36695378  0.36990590
   0.19344217  0.36736661  0.07372275
   0.07142818  0.36661760  0.19881613
   0.36760644  0.07086959  0.36661427
   0.36739406  0.19500713  0.36725534
   0.92003082  0.80913640  0.61689920
   0.80241103  0.93390922  0.63476059
   0.63427879  0.63369952  0.80441316
   0.63304332  0.63336833  0.92966848
   0.63467177  0.92841799  0.63339724
   0.63513614  0.80366785  0.63389943
   0.92071292  0.61650860  0.81062054
   0.80168168  0.63274331  0.93523122
   0.80632812  0.63259681  0.63450118
   0.92834055  0.63382748  0.63631551
   0.63247001  0.92898978  0.80503040
   0.63270594  0.80488055  0.92966564
 
 position of ions in cartesian coordinates  (Angst):
  -9.65307000  4.38701000 -1.62003000
 -10.57266000  1.81918000 -0.00855000
 -12.43247000  4.38548000 -0.02261000
 -32.68266000 10.48773000  1.48769000
 -29.95327000 10.50153000 -0.12142000
 -31.75200000 13.10898000 -0.10711000
  -9.64415000  4.43770000  1.61646000
 -32.73167000 10.49610000 -1.74703000
 -22.21958000  6.57854000 -7.18517000
 -22.07214000  6.72534000  6.98478000
 -24.16833000 13.85272000 -0.05961000
 -16.09481000  2.43985000 -0.05862000
 -23.69857000  2.44473000  4.35344000
 -19.64319000 13.86324000 -2.67365000
 -26.82985000  6.58602000 -4.51181000
 -14.63354000  6.73182000  2.63812000
 -19.58813000 13.91833000  2.64542000
 -23.76218000  2.46931000 -4.52039000
 -26.71463000  6.70619000  4.32696000
 -14.59405000  6.72288000 -2.70077000
 -20.00372000  8.13981000  7.04945000
 -20.19365000  8.05272000 -7.12058000
 -26.21684000 12.40574000 -0.07168000
 -18.14258000  0.99327000 -0.06980000
 -15.61690000  8.15937000 -4.48481000
 -27.73689000  8.14307000  2.54249000
 -18.48722000 12.49445000  4.38939000
 -22.68780000  1.04667000 -2.76089000
 -27.80489000  8.09683000 -2.76704000
 -15.61795000  8.21459000  4.40088000
 -18.62831000 12.42057000 -4.45787000
 -22.68472000  1.00157000  2.56994000
 -21.74885000  6.91976000 -8.10599000
 -21.62681000  7.02183000  7.93320000
 -25.16396000 14.29394000 -0.06217000
 -16.01208000  1.35434000 -0.06133000
 -23.74026000  1.35906000  4.42214000
 -19.14750000 14.30620000 -3.53606000
 -27.85839000  6.93585000 -4.59091000
 -14.04311000  7.04622000  3.49708000
 -19.08348000 14.36975000  3.49859000
 -23.78068000  1.38329000 -4.59386000
 -27.75306000  7.02724000  4.39370000
 -14.01305000  7.04074000 -3.56508000
 -20.48369000  7.81128000  7.97013000
 -20.62219000  7.73244000 -8.06907000
 -26.29990000 13.49160000 -0.06896000
 -17.14699000  0.55275000 -0.06745000
 -14.57941000  7.83689000 -4.55303000
 -28.31956000  7.82375000  3.40520000
 -18.47390000 13.58080000  4.46846000
 -23.18229000  0.59481000 -3.61911000
 -28.39908000  7.77263000 -3.62030000
 -14.58752000  7.87106000  4.47350000
 -18.58502000 13.50663000 -4.52441000
 -23.17841000  0.55974000  3.43423000
  -7.56491000  5.69721000 -0.09339000
  -6.37157000  6.59122000 -0.04100000
 -13.52105000  1.63808000 -0.04861000
 -14.73756000  0.76912000 -0.05799000
  -9.12482000  1.64579000 -2.57929000
  -8.52782000  0.78116000 -3.64151000
 -12.15631000  5.69382000  2.56400000
 -12.71860000  6.59722000  3.61156000
  -9.12247000  1.69298000  2.54409000
  -8.49583000  0.84686000  3.60631000
 -12.06481000  5.78091000 -2.60869000
 -12.67475000  6.63602000 -3.67148000
 -34.61164000  8.95484000 -0.04126000
 -35.85305000  8.12861000 -0.09473000
 -28.79957000 13.22116000 -0.07981000
 -27.57427000 14.07775000 -0.07158000
 -30.27484000  9.07675000  2.44818000
 -29.65860000  8.22622000  3.51071000
 -33.08309000 13.28680000 -2.69071000
 -33.75200000 14.11823000 -3.73527000
 -30.31666000  9.08342000 -2.66788000
 -29.72928000  8.20657000 -3.72739000
 -33.19261000 13.22538000  2.47768000
 -33.79564000 14.08483000  3.54077000
 -10.55823000  3.79090000  0.01985000
 -31.81739000 11.14403000 -0.15099000
  -7.95290000  5.16465000  1.00203000
  -8.10697000  5.52291000 -1.23708000
 -12.38655000  1.05348000 -0.04156000
 -13.71584000  2.89976000 -0.04832000
  -9.02539000  2.90755000 -2.74389000
  -9.68446000  1.05899000 -1.59332000
 -11.00860000  5.17507000  2.78211000
 -12.87184000  5.50327000  1.52246000
  -9.67824000  1.08399000  1.56976000
  -9.04415000  2.95831000  2.69736000
 -10.84384000  5.44658000 -2.76821000
 -12.81414000  5.45485000 -1.62802000
 -33.97685000  9.13862000 -1.13548000
 -34.26992000  9.41125000  1.10218000
 -28.62706000 11.95654000 -0.08717000
 -29.92399000 13.82565000 -0.07873000
 -31.49826000  9.40155000  2.61146000
 -29.53433000  9.41033000  1.46331000
 -32.97997000 12.03127000 -2.90804000
 -32.65737000 13.89802000 -1.65245000
 -29.55535000  9.41031000 -1.69697000
 -31.53633000  9.42967000 -2.82015000
 -33.28355000 11.96275000  2.63716000
 -32.63614000 13.82382000  1.49700000
 


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


 k-point  1 :   0.2500 0.2500 0.2500  plane waves:  118029
 k-point  2 :  -0.2500 0.2500 0.2500  plane waves:  118010
 k-point  3 :   0.2500-0.2500 0.2500  plane waves:  118035
 k-point  4 :  -0.2500-0.2500 0.2500  plane waves:  118036

 maximum and minimum number of plane-waves per node :     11863    11754

 maximum number of plane-waves:    118036
 maximum index in each direction: 
   IXMAX=   34   IYMAX=   34   IZMAX=   33
   IXMIN=  -34   IYMIN=  -34   IZMIN=  -34

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

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


 total amount of memory used by VASP on root node   279754. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      54088. kBytes
   fftplans  :      15960. kBytes
   grid      :      46623. kBytes
   one-center:        342. kBytes
   wavefun   :     132741. kBytes
 
     INWAV:  cpu time   13.5007: real time   13.5183
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 69   NGY = 69   NGZ = 67
  (NGX  =280   NGY  =280   NGZ  =280)
  gives a total of 318987 points

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


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


 Maximum index for augmentation-charges          766 (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    0.0055: real time    0.0055


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


    POTLOK:  cpu time    0.6496: real time    0.6499
    SETDIJ:  cpu time    0.0260: real time    0.0260
    TRIAL :  cpu time   19.0601: real time   19.0679
    CORREC:  cpu time    6.6511: real time    6.6533
    CHARGE:  cpu time    1.9375: real time    1.9381
    --------------------------------------------
      LOOP:  cpu time   28.3642: real time   28.3752

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6365347E+03  (-0.6776303E+02)
 number of electron     464.0000015 magnetization       0.0000000
 augmentation part       82.5684911 magnetization       0.0000335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.83842192
  Ewald energy   TEWEN  =     32204.10491025
  -Hartree energ DENC   =    -59726.31652085
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1867.00055753
  PAW double counting   =     47337.92153863   -48639.04483818
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5201.51203396
  atomic energy  EATOM  =     31252.47323316
  ---------------------------------------------------
  free energy    TOTEN  =      -636.53473148 eV

  energy without entropy =     -636.53473148  energy(sigma->0) =     -636.53473148


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




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


    POTLOK:  cpu time    0.6401: real time    0.6405
    SETDIJ:  cpu time    0.0247: real time    0.0247
    TRIAL :  cpu time   18.9669: real time   18.9706
    CORREC:  cpu time    6.6776: real time    6.6790
    CHARGE:  cpu time    1.9371: real time    1.9375
    --------------------------------------------
      LOOP:  cpu time   28.2474: real time   28.2532

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6714827E+02  (-0.1376522E+02)
 number of electron     464.0000015 magnetization       0.0000000
 augmentation part       82.6504321 magnetization      -0.0000336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.83842192
  Ewald energy   TEWEN  =     32204.10491025
  -Hartree energ DENC   =    -59554.24050460
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1860.25337163
  PAW double counting   =     44951.08641703   -46258.23412457
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5427.96472792
  atomic energy  EATOM  =     31252.47323316
  ---------------------------------------------------
  free energy    TOTEN  =      -703.68300308 eV

  energy without entropy =     -703.68300308  energy(sigma->0) =     -703.68300308


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




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


    POTLOK:  cpu time    0.6457: real time    0.6463
    SETDIJ:  cpu time    0.0247: real time    0.0247
    TRIAL :  cpu time   19.0054: real time   19.0090
    CORREC:  cpu time    6.6629: real time    6.6641
    CHARGE:  cpu time    1.9377: real time    1.9383
    --------------------------------------------
      LOOP:  cpu time   28.2775: real time   28.2830

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1382621E+02  (-0.4007070E+01)
 number of electron     464.0000015 magnetization       0.0000000
 augmentation part       83.1057088 magnetization       0.0000944

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.83842192
  Ewald energy   TEWEN  =     32204.10491025
  -Hartree energ DENC   =    -59760.35209431
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1868.79226288
  PAW double counting   =     44671.59966470   -45953.81587213
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5269.14974033
  atomic energy  EATOM  =     31252.47323316
  ---------------------------------------------------
  free energy    TOTEN  =      -717.50921384 eV

  energy without entropy =     -717.50921384  energy(sigma->0) =     -717.50921384


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




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


    POTLOK:  cpu time    0.6397: real time    0.6401
    SETDIJ:  cpu time    0.0242: real time    0.0242
    TRIAL :  cpu time   18.9957: real time   18.9996
    CORREC:  cpu time    6.6696: real time    6.6712
    CHARGE:  cpu time    1.9412: real time    1.9417
    --------------------------------------------
      LOOP:  cpu time   28.2716: real time   28.2775

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4006483E+01  (-0.1710495E+01)
 number of electron     464.0000016 magnetization       0.0000000
 augmentation part       82.7552173 magnetization       0.0000904

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.83842192
  Ewald energy   TEWEN  =     32204.10491025
  -Hartree energ DENC   =    -59783.66359847
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1868.84078589
  PAW double counting   =     44711.48110369   -46021.43302472
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5222.15752895
  atomic energy  EATOM  =     31252.47323316
  ---------------------------------------------------
  free energy    TOTEN  =      -721.51569722 eV

  energy without entropy =     -721.51569722  energy(sigma->0) =     -721.51569722


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




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


    POTLOK:  cpu time    0.6414: real time    0.6416
    SETDIJ:  cpu time    0.0238: real time    0.0238
    TRIAL :  cpu time   18.9933: real time   18.9971
    CORREC:  cpu time    6.6669: real time    6.6680
    CHARGE:  cpu time    1.9390: real time    1.9396
    --------------------------------------------
      LOOP:  cpu time   28.2652: real time   28.2709

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1710378E+01  (-0.7644011E+00)
 number of electron     464.0000015 magnetization       0.0000000
 augmentation part       82.8593609 magnetization       0.0000576

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.83842192
  Ewald energy   TEWEN  =     32204.10491025
  -Hartree energ DENC   =    -59697.84187542
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1866.05078731
  PAW double counting   =     44657.15243160   -45952.54934592
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5321.45463835
  atomic energy  EATOM  =     31252.47323316
  ---------------------------------------------------
  free energy    TOTEN  =      -723.22607544 eV

  energy without entropy =     -723.22607544  energy(sigma->0) =     -723.22607544


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




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


    POTLOK:  cpu time    0.6400: real time    0.6400
    SETDIJ:  cpu time    0.0243: real time    0.0243
    TRIAL :  cpu time   19.0140: real time   19.0179
    CORREC:  cpu time    6.6770: real time    6.6783
    CHARGE:  cpu time    1.9386: real time    1.9390
    --------------------------------------------
      LOOP:  cpu time   28.2945: real time   28.3001

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7642562E+00  (-0.3529952E+00)
 number of electron     464.0000016 magnetization       0.0000000
 augmentation part       82.8920798 magnetization       0.0000051

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.83842192
  Ewald energy   TEWEN  =     32204.10491025
  -Hartree energ DENC   =    -59723.20493588
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1866.97921567
  PAW double counting   =     44732.27499632   -46027.03158596
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5298.42458709
  atomic energy  EATOM  =     31252.47323316
  ---------------------------------------------------
  free energy    TOTEN  =      -723.99033160 eV

  energy without entropy =     -723.99033160  energy(sigma->0) =     -723.99033160


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




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


    POTLOK:  cpu time    0.6399: real time    0.6401
    SETDIJ:  cpu time    0.0239: real time    0.0239
    TRIAL :  cpu time   18.9949: real time   18.9984
    CORREC:  cpu time    6.6800: real time    6.6817
    CHARGE:  cpu time    1.9395: real time    1.9400
    --------------------------------------------
      LOOP:  cpu time   28.2789: real time   28.2847

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3530496E+00  (-0.1299533E+00)
 number of electron     464.0000015 magnetization       0.0000000
 augmentation part       82.8844535 magnetization      -0.0000446

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.83842192
  Ewald energy   TEWEN  =     32204.10491025
  -Hartree energ DENC   =    -59744.28178650
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1867.80046150
  PAW double counting   =     44781.37111127   -46079.88459630
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5274.76513648
  atomic energy  EATOM  =     31252.47323316
  ---------------------------------------------------
  free energy    TOTEN  =      -724.34338117 eV

  energy without entropy =     -724.34338117  energy(sigma->0) =     -724.34338117


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




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


    POTLOK:  cpu time    0.6407: real time    0.6411
    SETDIJ:  cpu time    0.0253: real time    0.0253
    TRIAL :  cpu time   18.9960: real time   18.9998
    CORREC:  cpu time    6.6751: real time    6.6763
    CHARGE:  cpu time    1.9412: real time    1.9416
    --------------------------------------------
      LOOP:  cpu time   28.2793: real time   28.2847

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1298864E+00  (-0.3800147E-01)
 number of electron     464.0000015 magnetization       0.0000000
 augmentation part       82.8403968 magnetization      -0.0000596

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.83842192
  Ewald energy   TEWEN  =     32204.10491025
  -Hartree energ DENC   =    -59731.15157975
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1867.17062716
  PAW double counting   =     44797.11552111   -46095.41398253
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5287.61041893
  atomic energy  EATOM  =     31252.47323316
  ---------------------------------------------------
  free energy    TOTEN  =      -724.47326759 eV

  energy without entropy =     -724.47326759  energy(sigma->0) =     -724.47326759


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




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


    POTLOK:  cpu time    0.6398: real time    0.6400
    SETDIJ:  cpu time    0.0240: real time    0.0240
    TRIAL :  cpu time   19.0368: real time   19.0405
    CORREC:  cpu time    6.6788: real time    6.6808
    CHARGE:  cpu time    1.9407: real time    1.9411
    --------------------------------------------
      LOOP:  cpu time   28.3207: real time   28.3270

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3800160E-01  (-0.1630600E-01)
 number of electron     464.0000015 magnetization       0.0000000
 augmentation part       82.8804288 magnetization      -0.0000667

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.83842192
  Ewald energy   TEWEN  =     32204.10491025
  -Hartree energ DENC   =    -59724.88622461
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1867.02151536
  PAW double counting   =     44793.18067306   -46089.27605121
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5295.96774714
  atomic energy  EATOM  =     31252.47323316
  ---------------------------------------------------
  free energy    TOTEN  =      -724.51126920 eV

  energy without entropy =     -724.51126920  energy(sigma->0) =     -724.51126920


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




----------------------------------------- Iteration    1(  10)  ---------------------------------------


    POTLOK:  cpu time    0.6407: real time    0.6409
    SETDIJ:  cpu time    0.0244: real time    0.0245
    TRIAL :  cpu time   18.9941: real time   18.9976
    CORREC:  cpu time    6.6564: real time    6.6578
    CHARGE:  cpu time    1.9398: real time    1.9402
    --------------------------------------------
      LOOP:  cpu time   28.2562: real time   28.2616

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1630697E-01  (-0.6888097E-02)
 number of electron     464.0000015 magnetization       0.0000000
 augmentation part       82.8694955 magnetization      -0.0000565

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.83842192
  Ewald energy   TEWEN  =     32204.10491025
  -Hartree energ DENC   =    -59732.63867507
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1867.28494205
  PAW double counting   =     44803.01916689   -46100.74368928
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5286.86588610
  atomic energy  EATOM  =     31252.47323316
  ---------------------------------------------------
  free energy    TOTEN  =      -724.52757617 eV

  energy without entropy =     -724.52757617  energy(sigma->0) =     -724.52757617


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




----------------------------------------- Iteration    1(  11)  ---------------------------------------


    POTLOK:  cpu time    0.6408: real time    0.6411
    SETDIJ:  cpu time    0.0241: real time    0.0241
    TRIAL :  cpu time   19.0009: real time   19.0045
    CORREC:  cpu time    6.6737: real time    6.6752
    CHARGE:  cpu time    1.9415: real time    1.9418
    --------------------------------------------
      LOOP:  cpu time   28.2816: real time   28.2873

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6886586E-02  (-0.2368051E-02)
 number of electron     464.0000015 magnetization       0.0000000
 augmentation part       82.8724034 magnetization      -0.0000688

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.83842192
  Ewald energy   TEWEN  =     32204.10491025
  -Hartree energ DENC   =    -59731.40702856
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1867.24565487
  PAW double counting   =     44799.90048468   -46097.32818116
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5288.36195793
  atomic energy  EATOM  =     31252.47323316
  ---------------------------------------------------
  free energy    TOTEN  =      -724.53446275 eV

  energy without entropy =     -724.53446275  energy(sigma->0) =     -724.53446275


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




----------------------------------------- Iteration    1(  12)  ---------------------------------------


    POTLOK:  cpu time    0.6405: real time    0.6407
    SETDIJ:  cpu time    0.0243: real time    0.0243
    TRIAL :  cpu time   19.0261: real time   19.0300
    CORREC:  cpu time    6.6777: real time    6.6798
    CHARGE:  cpu time    1.9440: real time    1.9444
    --------------------------------------------
      LOOP:  cpu time   28.3133: real time   28.3199

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2367929E-02  (-0.1279975E-02)
 number of electron     464.0000015 magnetization       0.0000000
 augmentation part       82.8674667 magnetization      -0.0000676

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.83842192
  Ewald energy   TEWEN  =     32204.10491025
  -Hartree energ DENC   =    -59731.07472741
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1867.22093039
  PAW double counting   =     44798.57593994   -46095.96674258
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5288.70879638
  atomic energy  EATOM  =     31252.47323316
  ---------------------------------------------------
  free energy    TOTEN  =      -724.53683068 eV

  energy without entropy =     -724.53683068  energy(sigma->0) =     -724.53683068


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




----------------------------------------- Iteration    1(  13)  ---------------------------------------


    POTLOK:  cpu time    0.6406: real time    0.6408
    SETDIJ:  cpu time    0.0244: real time    0.0244
    TRIAL :  cpu time   18.9995: real time   19.0033
    CORREC:  cpu time    6.6707: real time    6.6722
    CHARGE:  cpu time    1.9423: real time    1.9430
    --------------------------------------------
      LOOP:  cpu time   28.2782: real time   28.2843

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1279969E-02  (-0.6585278E-03)
 number of electron     464.0000015 magnetization       0.0000000
 augmentation part       82.8748525 magnetization      -0.0000732

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.83842192
  Ewald energy   TEWEN  =     32204.10491025
  -Hartree energ DENC   =    -59730.55501085
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1867.21233444
  PAW double counting   =     44795.34810770   -46092.57296456
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5289.38714272
  atomic energy  EATOM  =     31252.47323316
  ---------------------------------------------------
  free energy    TOTEN  =      -724.53811065 eV

  energy without entropy =     -724.53811065  energy(sigma->0) =     -724.53811065


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




----------------------------------------- Iteration    1(  14)  ---------------------------------------


    POTLOK:  cpu time    0.6432: real time    0.6434
    SETDIJ:  cpu time    0.0245: real time    0.0245
    TRIAL :  cpu time   18.9961: real time   18.9997
    CORREC:  cpu time    6.6651: real time    6.6664
    CHARGE:  cpu time    1.9388: real time    1.9394
    --------------------------------------------
      LOOP:  cpu time   28.2682: real time   28.2739

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6568313E-03  (-0.2223399E-03)
 number of electron     464.0000015 magnetization       0.0000000
 augmentation part       82.8693751 magnetization      -0.0000684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.83842192
  Ewald energy   TEWEN  =     32204.10491025
  -Hartree energ DENC   =    -59731.91684223
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1867.25645508
  PAW double counting   =     44795.14931895   -46092.73952285
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5287.70474177
  atomic energy  EATOM  =     31252.47323316
  ---------------------------------------------------
  free energy    TOTEN  =      -724.53876748 eV

  energy without entropy =     -724.53876748  energy(sigma->0) =     -724.53876748


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




----------------------------------------- Iteration    1(  15)  ---------------------------------------


    POTLOK:  cpu time    0.6410: real time    0.6410
    SETDIJ:  cpu time    0.0240: real time    0.0240
    TRIAL :  cpu time   19.0210: real time   19.0248
    CORREC:  cpu time    6.6624: real time    6.6643
    CHARGE:  cpu time    1.9397: real time    1.9401
    --------------------------------------------
      LOOP:  cpu time   28.2888: real time   28.2948

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2223813E-03  (-0.9544929E-04)
 number of electron     464.0000015 magnetization       0.0000000
 augmentation part       82.8707135 magnetization      -0.0000691

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.83842192
  Ewald energy   TEWEN  =     32204.10491025
  -Hartree energ DENC   =    -59731.04495202
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1867.23069453
  PAW double counting   =     44793.42142408   -46090.72905112
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5288.83367067
  atomic energy  EATOM  =     31252.47323316
  ---------------------------------------------------
  free energy    TOTEN  =      -724.53898986 eV

  energy without entropy =     -724.53898986  energy(sigma->0) =     -724.53898986


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




----------------------------------------- Iteration    1(  16)  ---------------------------------------


    POTLOK:  cpu time    0.6429: real time    0.6431
    SETDIJ:  cpu time    0.0243: real time    0.0243
    TRIAL :  cpu time   18.9921: real time   18.9958
    CORREC:  cpu time    6.6635: real time    6.6647
    CHARGE:  cpu time    1.9434: real time    1.9440
    --------------------------------------------
      LOOP:  cpu time   28.2668: real time   28.2725

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9541256E-04  (-0.3733558E-04)
 number of electron     464.0000015 magnetization       0.0000000
 augmentation part       82.8708070 magnetization      -0.0000634

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.83842192
  Ewald energy   TEWEN  =     32204.10491025
  -Hartree energ DENC   =    -59731.15117660
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1867.23073760
  PAW double counting   =     44793.36535995   -46090.73130974
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5288.66926184
  atomic energy  EATOM  =     31252.47323316
  ---------------------------------------------------
  free energy    TOTEN  =      -724.53908528 eV

  energy without entropy =     -724.53908528  energy(sigma->0) =     -724.53908528


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




----------------------------------------- Iteration    1(  17)  ---------------------------------------


    POTLOK:  cpu time    0.6415: real time    0.6415
    SETDIJ:  cpu time    0.0244: real time    0.0244
    TRIAL :  cpu time   19.0126: real time   19.0164
    CORREC:  cpu time    6.6646: real time    6.6659
    CHARGE:  cpu time    1.9396: real time    1.9400
    --------------------------------------------
      LOOP:  cpu time   28.2832: real time   28.2888

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3732815E-04  (-0.1893962E-04)
 number of electron     464.0000015 magnetization       0.0000000
 augmentation part       82.8712526 magnetization      -0.0000648

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.83842192
  Ewald energy   TEWEN  =     32204.10491025
  -Hartree energ DENC   =    -59731.27082162
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1867.23523776
  PAW double counting   =     44793.24711246   -46090.64690903
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5288.52030752
  atomic energy  EATOM  =     31252.47323316
  ---------------------------------------------------
  free energy    TOTEN  =      -724.53912261 eV

  energy without entropy =     -724.53912261  energy(sigma->0) =     -724.53912261


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




----------------------------------------- Iteration    1(  18)  ---------------------------------------


    POTLOK:  cpu time    0.6411: real time    0.6413
    SETDIJ:  cpu time    0.0239: real time    0.0239
    TRIAL :  cpu time   19.0190: real time   19.0225
    CORREC:  cpu time    6.6713: real time    6.6736
    CHARGE:  cpu time    1.9402: real time    1.9405
    --------------------------------------------
      LOOP:  cpu time   28.2962: real time   28.3024

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1899208E-04  (-0.7439006E-05)
 number of electron     464.0000015 magnetization       0.0000000
 augmentation part       82.8704204 magnetization      -0.0000598

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.83842192
  Ewald energy   TEWEN  =     32204.10491025
  -Hartree energ DENC   =    -59731.33336434
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1867.23751061
  PAW double counting   =     44793.41008840   -46090.80666437
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5288.46327724
  atomic energy  EATOM  =     31252.47323316
  ---------------------------------------------------
  free energy    TOTEN  =      -724.53914160 eV

  energy without entropy =     -724.53914160  energy(sigma->0) =     -724.53914160


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




----------------------------------------- Iteration    1(  19)  ---------------------------------------


    POTLOK:  cpu time    0.6406: real time    0.6406
    SETDIJ:  cpu time    0.0242: real time    0.0242
    TRIAL :  cpu time   19.0013: real time   19.0052
    CORREC:  cpu time    6.6641: real time    6.6653
    CHARGE:  cpu time    1.9383: real time    1.9386
    --------------------------------------------
      LOOP:  cpu time   28.2691: real time   28.2745

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7457900E-05  (-0.4979943E-05)
 number of electron     464.0000015 magnetization       0.0000000
 augmentation part       82.8709500 magnetization      -0.0000583

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.83842192
  Ewald energy   TEWEN  =     32204.10491025
  -Hartree energ DENC   =    -59731.17719242
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1867.23294122
  PAW double counting   =     44793.33156526   -46090.69571770
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5288.64731075
  atomic energy  EATOM  =     31252.47323316
  ---------------------------------------------------
  free energy    TOTEN  =      -724.53914906 eV

  energy without entropy =     -724.53914906  energy(sigma->0) =     -724.53914906


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




----------------------------------------- Iteration    1(  20)  ---------------------------------------


    POTLOK:  cpu time    0.6414: real time    0.6417
    SETDIJ:  cpu time    0.0240: real time    0.0240
    TRIAL :  cpu time   19.0026: real time   19.0065
    CORREC:  cpu time    6.6694: real time    6.6707
    CHARGE:  cpu time    1.9394: real time    1.9399
    --------------------------------------------
      LOOP:  cpu time   28.2776: real time   28.2835

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4907906E-05  (-0.2010206E-05)
 number of electron     464.0000015 magnetization       0.0000000
 augmentation part       82.8707627 magnetization      -0.0000553

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.83842192
  Ewald energy   TEWEN  =     32204.10491025
  -Hartree energ DENC   =    -59731.24361831
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1867.23429525
  PAW double counting   =     44793.54742462   -46090.94275232
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5288.55106855
  atomic energy  EATOM  =     31252.47323316
  ---------------------------------------------------
  free energy    TOTEN  =      -724.53915396 eV

  energy without entropy =     -724.53915396  energy(sigma->0) =     -724.53915396


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




----------------------------------------- Iteration    1(  21)  ---------------------------------------


    POTLOK:  cpu time    0.6416: real time    0.6416
    SETDIJ:  cpu time    0.0247: real time    0.0247
    TRIAL :  cpu time   19.0055: real time   19.0094
    CORREC:  cpu time    6.6958: real time    6.6971
    CHARGE:  cpu time    1.9392: real time    1.9396
    --------------------------------------------
      LOOP:  cpu time   28.3074: real time   28.3130

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2014654E-05  (-0.1135948E-05)
 number of electron     464.0000015 magnetization       0.0000000
 augmentation part       82.8708527 magnetization      -0.0000569

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.83842192
  Ewald energy   TEWEN  =     32204.10491025
  -Hartree energ DENC   =    -59731.24955220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1867.23473887
  PAW double counting   =     44793.58621125   -46090.97019892
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5288.55692032
  atomic energy  EATOM  =     31252.47323316
  ---------------------------------------------------
  free energy    TOTEN  =      -724.53915598 eV

  energy without entropy =     -724.53915598  energy(sigma->0) =     -724.53915598


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




----------------------------------------- Iteration    1(  22)  ---------------------------------------


    POTLOK:  cpu time    0.6422: real time    0.6423
    SETDIJ:  cpu time    0.0240: real time    0.0240
    TRIAL :  cpu time   19.0290: real time   19.0330
    CORREC:  cpu time    6.6642: real time    6.6659
    CHARGE:  cpu time    1.9407: real time    1.9410
    --------------------------------------------
      LOOP:  cpu time   28.3008: real time   28.3069

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1139520E-05  (-0.4894148E-06)
 number of electron     464.0000015 magnetization       0.0000000
 augmentation part       82.8707347 magnetization      -0.0000554

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.83842192
  Ewald energy   TEWEN  =     32204.10491025
  -Hartree energ DENC   =    -59731.25755623
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1867.23504856
  PAW double counting   =     44793.65988180   -46091.04301064
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5288.55008595
  atomic energy  EATOM  =     31252.47323316
  ---------------------------------------------------
  free energy    TOTEN  =      -724.53915712 eV

  energy without entropy =     -724.53915712  energy(sigma->0) =     -724.53915712


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




----------------------------------------- Iteration    1(  23)  ---------------------------------------


    POTLOK:  cpu time    0.6407: real time    0.6413
    SETDIJ:  cpu time    0.0238: real time    0.0238
    TRIAL :  cpu time   19.0086: real time   19.0124
    CORREC:  cpu time    6.6784: real time    6.6796
    CHARGE:  cpu time    1.9418: real time    1.9422
    --------------------------------------------
      LOOP:  cpu time   28.2945: real time   28.3000

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4842004E-06  (-0.2560082E-06)
 number of electron     464.0000015 magnetization       0.0000000
 augmentation part       82.8708427 magnetization      -0.0000558

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       268.83842192
  Ewald energy   TEWEN  =     32204.10491025
  -Hartree energ DENC   =    -59731.22847140
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1867.23416588
  PAW double counting   =     44793.65613494   -46091.03937444
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5288.57817792
  atomic energy  EATOM  =     31252.47323316
  ---------------------------------------------------
  free energy    TOTEN  =      -724.53915760 eV

  energy without entropy =     -724.53915760  energy(sigma->0) =     -724.53915760


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


  average scaling for gradient   0.8177


 average (electrostatic) potential at core
  the test charge radii are     0.9521  0.9791  0.5201  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -41.6545       2 -41.6897       3 -41.6645       4 -41.6544       5 -41.6889
       6 -41.6647       7 -95.2856       8 -95.2871       9 -40.9610      10 -40.9153
      11 -40.8821      12 -40.8717      13 -40.8675      14 -40.8764      15 -40.9429
      16 -40.8878      17 -40.8968      18 -40.9097      19 -40.8662      20 -40.8673
      21 -40.9616      22 -40.9142      23 -40.8812      24 -40.8722      25 -40.8678
      26 -40.8756      27 -40.9433      28 -40.8885      29 -40.8967      30 -40.9095
      31 -40.8670      32 -40.8660      33 -57.8190      34 -57.8018      35 -57.7650
      36 -57.7520      37 -57.7477      38 -57.7555      39 -57.8050      40 -57.7706
      41 -57.7866      42 -57.7792      43 -57.7499      44 -57.7472      45 -57.8197
      46 -57.8009      47 -57.7648      48 -57.7523      49 -57.7474      50 -57.7548
      51 -57.8061      52 -57.7715      53 -57.7859      54 -57.7784      55 -57.7504
      56 -57.7470      57 -60.6796      58 -58.1194      59 -60.6840      60 -58.0682
      61 -60.6801      62 -58.0608      63 -60.6723      64 -58.1004      65 -60.6779
      66 -58.1094      67 -60.6715      68 -58.0543      69 -60.6790      70 -58.1196
      71 -60.6844      72 -58.0683      73 -60.6793      74 -58.0599      75 -60.6742
      76 -58.1014      77 -60.6772      78 -58.1086      79 -60.6715      80 -58.0541
      81 -78.9237      82 -78.9242      83 -79.5293      84 -79.4343      85 -79.4212
      86 -79.4225      87 -79.4209      88 -79.4196      89 -79.5259      90 -79.4248
      91 -79.4292      92 -79.6024      93 -79.4056      94 -79.4059      95 -79.5292
      96 -79.4347      97 -79.4215      98 -79.4235      99 -79.4209     100 -79.4185
     101 -79.5265     102 -79.4257     103 -79.4283     104 -79.6016     105 -79.4060
     106 -79.4060
 
 
 
 E-fermi :  -3.7419     XC(G=0):  -3.0071     alpha+bet : -1.9295


 spin component 1

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -25.9599      1.00000
      2     -25.9217      1.00000
      3     -25.9112      1.00000
      4     -25.9097      1.00000
      5     -25.8833      1.00000
      6     -25.8780      1.00000
      7     -25.8711      1.00000
      8     -25.8659      1.00000
      9     -25.8615      1.00000
     10     -25.8553      1.00000
     11     -25.8504      1.00000
     12     -25.8447      1.00000
     13     -23.7716      1.00000
     14     -23.7138      1.00000
     15     -23.7045      1.00000
     16     -23.6942      1.00000
     17     -23.6813      1.00000
     18     -23.6781      1.00000
     19     -23.6625      1.00000
     20     -23.6540      1.00000
     21     -23.6312      1.00000
     22     -23.6288      1.00000
     23     -23.6270      1.00000
     24     -23.6234      1.00000
     25     -22.0380      1.00000
     26     -21.8513      1.00000
     27     -20.3781      1.00000
     28     -20.3520      1.00000
     29     -20.3493      1.00000
     30     -20.3280      1.00000
     31     -20.3233      1.00000
     32     -20.3224      1.00000
     33     -18.0515      1.00000
     34     -18.0285      1.00000
     35     -18.0209      1.00000
     36     -18.0015      1.00000
     37     -17.9921      1.00000
     38     -17.9895      1.00000
     39     -17.4661      1.00000
     40     -17.4370      1.00000
     41     -17.4356      1.00000
     42     -17.4112      1.00000
     43     -17.4064      1.00000
     44     -17.4060      1.00000
     45     -15.3830      1.00000
     46     -15.3295      1.00000
     47     -15.3174      1.00000
     48     -15.3026      1.00000
     49     -15.2743      1.00000
     50     -15.2695      1.00000
     51     -13.9469      1.00000
     52     -13.9234      1.00000
     53     -13.9187      1.00000
     54     -13.8982      1.00000
     55     -13.8937      1.00000
     56     -13.8862      1.00000
     57     -13.5116      1.00000
     58     -13.3737      1.00000
     59     -13.3336      1.00000
     60     -13.3264      1.00000
     61     -13.2418      1.00000
     62     -13.2327      1.00000
     63     -12.6712      1.00000
     64     -12.6147      1.00000
     65     -12.6013      1.00000
     66     -12.5926      1.00000
     67     -12.5611      1.00000
     68     -12.5540      1.00000
     69     -11.8048      1.00000
     70     -11.7682      1.00000
     71     -11.7535      1.00000
     72     -11.7332      1.00000
     73     -11.7054      1.00000
     74     -11.7022      1.00000
     75     -11.6775      1.00000
     76     -11.6054      1.00000
     77     -11.5930      1.00000
     78     -11.5696      1.00000
     79     -11.5209      1.00000
     80     -11.4692      1.00000
     81     -11.4523      1.00000
     82     -11.4075      1.00000
     83     -11.3420      1.00000
     84     -11.2857      1.00000
     85     -11.1494      1.00000
     86     -11.1353      1.00000
     87     -10.7814      1.00000
     88     -10.7499      1.00000
     89     -10.7360      1.00000
     90     -10.7323      1.00000
     91     -10.7167      1.00000
     92     -10.6937      1.00000
     93     -10.1225      1.00000
     94     -10.0961      1.00000
     95     -10.0936      1.00000
     96     -10.0709      1.00000
     97     -10.0656      1.00000
     98     -10.0376      1.00000
     99     -10.0281      1.00000
    100     -10.0150      1.00000
    101      -9.9788      1.00000
    102      -9.9555      1.00000
    103      -9.9306      1.00000
    104      -9.9211      1.00000
    105      -9.8865      1.00000
    106      -9.8643      1.00000
    107      -9.8390      1.00000
    108      -9.8069      1.00000
    109      -9.7989      1.00000
    110      -9.7635      1.00000
    111      -9.7548      1.00000
    112      -9.7521      1.00000
    113      -9.7460      1.00000
    114      -9.7434      1.00000
    115      -9.7267      1.00000
    116      -9.7149      1.00000
    117      -9.7080      1.00000
    118      -9.6969      1.00000
    119      -9.6877      1.00000
    120      -9.6549      1.00000
    121      -9.6318      1.00000
    122      -9.4983      1.00000
    123      -9.3362      1.00000
    124      -9.3116      1.00000
    125      -9.2483      1.00000
    126      -9.2297      1.00000
    127      -9.1795      1.00000
    128      -9.1650      1.00000
    129      -9.1536      1.00000
    130      -9.1426      1.00000
    131      -9.1359      1.00000
    132      -9.1215      1.00000
    133      -9.1170      1.00000
    134      -9.1092      1.00000
    135      -9.0952      1.00000
    136      -9.0470      1.00000
    137      -9.0359      1.00000
    138      -9.0172      1.00000
    139      -9.0114      1.00000
    140      -8.9662      1.00000
    141      -8.8127      1.00000
    142      -8.7415      1.00000
    143      -8.7257      1.00000
    144      -8.6923      1.00000
    145      -8.6774      1.00000
    146      -8.6593      1.00000
    147      -8.4454      1.00000
    148      -8.4225      1.00000
    149      -8.4117      1.00000
    150      -8.3793      1.00000
    151      -8.3608      1.00000
    152      -8.3413      1.00000
    153      -8.3115      1.00000
    154      -8.2276      1.00000
    155      -8.2123      1.00000
    156      -8.1984      1.00000
    157      -8.1812      1.00000
    158      -8.1303      1.00000
    159      -7.9462      1.00000
    160      -7.9208      1.00000
    161      -7.9084      1.00000
    162      -7.8526      1.00000
    163      -7.8281      1.00000
    164      -7.8152      1.00000
    165      -7.8000      1.00000
    166      -7.6677      1.00000
    167      -7.6619      1.00000
    168      -7.5680      1.00000
    169      -7.5357      1.00000
    170      -7.5092      1.00000
    171      -7.1661      1.00000
    172      -7.1603      1.00000
    173      -7.1019      1.00000
    174      -7.0548      1.00000
    175      -7.0469      1.00000
    176      -7.0403      1.00000
    177      -7.0232      1.00000
    178      -6.9388      1.00000
    179      -6.9126      1.00000
    180      -6.8465      1.00000
    181      -6.7161      1.00000
    182      -6.6081      1.00000
    183      -6.5884      1.00000
    184      -6.5486      1.00000
    185      -6.5410      1.00000
    186      -6.4964      1.00000
    187      -6.3974      1.00000
    188      -6.3159      1.00000
    189      -6.3099      1.00000
    190      -6.2631      1.00000
    191      -6.1669      1.00000
    192      -6.1476      1.00000
    193      -6.1289      1.00000
    194      -6.1196      1.00000
    195      -6.0949      1.00000
    196      -5.9783      1.00000
    197      -5.9182      1.00000
    198      -5.8591      1.00000
    199      -5.8238      1.00000
    200      -5.7829      1.00000
    201      -5.7620      1.00000
    202      -5.7358      1.00000
    203      -5.7217      1.00000
    204      -5.7057      1.00000
    205      -5.6724      1.00000
    206      -5.6485      1.00000
    207      -5.6198      1.00000
    208      -5.5796      1.00000
    209      -5.5684      1.00000
    210      -5.5175      1.00000
    211      -5.5039      1.00000
    212      -5.4776      1.00000
    213      -5.4576      1.00000
    214      -5.4299      1.00000
    215      -5.3957      1.00000
    216      -5.3682      1.00000
    217      -5.3602      1.00000
    218      -5.3578      1.00000
    219      -5.3380      1.00000
    220      -5.3188      1.00000
    221      -5.3177      1.00000
    222      -5.2936      1.00000
    223      -5.2880      1.00000
    224      -5.2874      1.00000
    225      -4.9818      1.00000
    226      -4.9484      1.00000
    227      -4.8820      1.00000
    228      -4.6153      1.00000
    229      -4.4245      1.00000
    230      -4.2593      1.00000
    231      -4.2480      1.00000
    232      -3.8240      1.00000
    233      -3.0519      0.00000
    234      -2.7083      0.00000
    235      -1.6818      0.00000
    236      -1.6510      0.00000
    237      -1.6334      0.00000
    238      -1.5746      0.00000
    239      -1.5569      0.00000
    240      -1.5329      0.00000
    241      -0.1909      0.00000
    242      -0.1757      0.00000
    243      -0.1516      0.00000
    244      -0.1454      0.00000
    245      -0.1264      0.00000
    246      -0.1190      0.00000
    247      -0.1071      0.00000
    248      -0.0844      0.00000
    249       0.0462      0.00000
    250       0.0878      0.00000
    251       0.1083      0.00000
    252       0.2587      0.00000
    253       0.2905      0.00000
    254       0.3229      0.00000
    255       0.7397      0.00000
    256       0.8875      0.00000
    257       0.9343      0.00000
    258       0.9669      0.00000
    259       1.0400      0.00000
    260       1.0814      0.00000
    261       1.1906      0.00000
    262       1.3740      0.00000
    263       1.3805      0.00000
    264       1.3985      0.00000
    265       1.5273      0.00000
    266       1.5955      0.00000
    267       1.6053      0.00000
    268       1.6399      0.00000
    269       1.7109      0.00000
    270       1.7377      0.00000
    271       1.7587      0.00000
    272       1.8361      0.00000
    273       1.8841      0.00000
    274       1.9069      0.00000
    275       1.9909      0.00000
    276       2.0216      0.00000
    277       2.0474      0.00000
    278       2.0708      0.00000
    279       2.1136      0.00000
    280       2.1654      0.00000
    281       2.1886      0.00000
    282       2.2104      0.00000
    283       2.2368      0.00000
    284       2.3262      0.00000
    285       2.3673      0.00000
    286       2.3828      0.00000
    287       2.4110      0.00000
    288       2.4455      0.00000
    289       2.4895      0.00000
    290       2.5272      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -25.9599      1.00000
      2     -25.9217      1.00000
      3     -25.9110      1.00000
      4     -25.9099      1.00000
      5     -25.8833      1.00000
      6     -25.8780      1.00000
      7     -25.8711      1.00000
      8     -25.8659      1.00000
      9     -25.8614      1.00000
     10     -25.8553      1.00000
     11     -25.8504      1.00000
     12     -25.8447      1.00000
     13     -23.7716      1.00000
     14     -23.7138      1.00000
     15     -23.7044      1.00000
     16     -23.6942      1.00000
     17     -23.6814      1.00000
     18     -23.6781      1.00000
     19     -23.6625      1.00000
     20     -23.6540      1.00000
     21     -23.6312      1.00000
     22     -23.6288      1.00000
     23     -23.6270      1.00000
     24     -23.6234      1.00000
     25     -22.0380      1.00000
     26     -21.8513      1.00000
     27     -20.3781      1.00000
     28     -20.3520      1.00000
     29     -20.3492      1.00000
     30     -20.3281      1.00000
     31     -20.3233      1.00000
     32     -20.3224      1.00000
     33     -18.0510      1.00000
     34     -18.0278      1.00000
     35     -18.0199      1.00000
     36     -18.0031      1.00000
     37     -17.9924      1.00000
     38     -17.9900      1.00000
     39     -17.4661      1.00000
     40     -17.4370      1.00000
     41     -17.4356      1.00000
     42     -17.4112      1.00000
     43     -17.4065      1.00000
     44     -17.4060      1.00000
     45     -15.3641      1.00000
     46     -15.3315      1.00000
     47     -15.3204      1.00000
     48     -15.3037      1.00000
     49     -15.2852      1.00000
     50     -15.2733      1.00000
     51     -13.9475      1.00000
     52     -13.9233      1.00000
     53     -13.9169      1.00000
     54     -13.9006      1.00000
     55     -13.8958      1.00000
     56     -13.8861      1.00000
     57     -13.4532      1.00000
     58     -13.4034      1.00000
     59     -13.3296      1.00000
     60     -13.3134      1.00000
     61     -13.2849      1.00000
     62     -13.2417      1.00000
     63     -12.6428      1.00000
     64     -12.6193      1.00000
     65     -12.6037      1.00000
     66     -12.5901      1.00000
     67     -12.5691      1.00000
     68     -12.5593      1.00000
     69     -11.8185      1.00000
     70     -11.7769      1.00000
     71     -11.7647      1.00000
     72     -11.7405      1.00000
     73     -11.6767      1.00000
     74     -11.6692      1.00000
     75     -11.6610      1.00000
     76     -11.6036      1.00000
     77     -11.5937      1.00000
     78     -11.5828      1.00000
     79     -11.5360      1.00000
     80     -11.4979      1.00000
     81     -11.4716      1.00000
     82     -11.3724      1.00000
     83     -11.3221      1.00000
     84     -11.2890      1.00000
     85     -11.1555      1.00000
     86     -11.1424      1.00000
     87     -10.7818      1.00000
     88     -10.7505      1.00000
     89     -10.7355      1.00000
     90     -10.7296      1.00000
     91     -10.7158      1.00000
     92     -10.6957      1.00000
     93     -10.1257      1.00000
     94     -10.1016      1.00000
     95     -10.0845      1.00000
     96     -10.0701      1.00000
     97     -10.0570      1.00000
     98     -10.0507      1.00000
     99     -10.0259      1.00000
    100     -10.0148      1.00000
    101      -9.9842      1.00000
    102      -9.9607      1.00000
    103      -9.9360      1.00000
    104      -9.9193      1.00000
    105      -9.8943      1.00000
    106      -9.8473      1.00000
    107      -9.8185      1.00000
    108      -9.8082      1.00000
    109      -9.7981      1.00000
    110      -9.7705      1.00000
    111      -9.7564      1.00000
    112      -9.7534      1.00000
    113      -9.7493      1.00000
    114      -9.7447      1.00000
    115      -9.7303      1.00000
    116      -9.7244      1.00000
    117      -9.7031      1.00000
    118      -9.6947      1.00000
    119      -9.6805      1.00000
    120      -9.6534      1.00000
    121      -9.6268      1.00000
    122      -9.5013      1.00000
    123      -9.3485      1.00000
    124      -9.3310      1.00000
    125      -9.2503      1.00000
    126      -9.2248      1.00000
    127      -9.1869      1.00000
    128      -9.1714      1.00000
    129      -9.1541      1.00000
    130      -9.1409      1.00000
    131      -9.1295      1.00000
    132      -9.1209      1.00000
    133      -9.1177      1.00000
    134      -9.0955      1.00000
    135      -9.0669      1.00000
    136      -9.0555      1.00000
    137      -9.0368      1.00000
    138      -9.0247      1.00000
    139      -9.0069      1.00000
    140      -8.9593      1.00000
    141      -8.8113      1.00000
    142      -8.7304      1.00000
    143      -8.7125      1.00000
    144      -8.6997      1.00000
    145      -8.6778      1.00000
    146      -8.6687      1.00000
    147      -8.4375      1.00000
    148      -8.4172      1.00000
    149      -8.4038      1.00000
    150      -8.3818      1.00000
    151      -8.3667      1.00000
    152      -8.3574      1.00000
    153      -8.3214      1.00000
    154      -8.2487      1.00000
    155      -8.2198      1.00000
    156      -8.2101      1.00000
    157      -8.1901      1.00000
    158      -8.1171      1.00000
    159      -7.9462      1.00000
    160      -7.9131      1.00000
    161      -7.8933      1.00000
    162      -7.8520      1.00000
    163      -7.8272      1.00000
    164      -7.8049      1.00000
    165      -7.7781      1.00000
    166      -7.6732      1.00000
    167      -7.6509      1.00000
    168      -7.5832      1.00000
    169      -7.5311      1.00000
    170      -7.5272      1.00000
    171      -7.1666      1.00000
    172      -7.1591      1.00000
    173      -7.1019      1.00000
    174      -7.0537      1.00000
    175      -7.0499      1.00000
    176      -7.0415      1.00000
    177      -7.0227      1.00000
    178      -6.9396      1.00000
    179      -6.9120      1.00000
    180      -6.8442      1.00000
    181      -6.7163      1.00000
    182      -6.6086      1.00000
    183      -6.5856      1.00000
    184      -6.5493      1.00000
    185      -6.5430      1.00000
    186      -6.4952      1.00000
    187      -6.3975      1.00000
    188      -6.3159      1.00000
    189      -6.3106      1.00000
    190      -6.2631      1.00000
    191      -6.1653      1.00000
    192      -6.1460      1.00000
    193      -6.1282      1.00000
    194      -6.1235      1.00000
    195      -6.0957      1.00000
    196      -5.9790      1.00000
    197      -5.9163      1.00000
    198      -5.8549      1.00000
    199      -5.8103      1.00000
    200      -5.7724      1.00000
    201      -5.7583      1.00000
    202      -5.7466      1.00000
    203      -5.7290      1.00000
    204      -5.7126      1.00000
    205      -5.6744      1.00000
    206      -5.6389      1.00000
    207      -5.6248      1.00000
    208      -5.5898      1.00000
    209      -5.5746      1.00000
    210      -5.5261      1.00000
    211      -5.5138      1.00000
    212      -5.4759      1.00000
    213      -5.4545      1.00000
    214      -5.4272      1.00000
    215      -5.3896      1.00000
    216      -5.3662      1.00000
    217      -5.3605      1.00000
    218      -5.3563      1.00000
    219      -5.3328      1.00000
    220      -5.3180      1.00000
    221      -5.3161      1.00000
    222      -5.2934      1.00000
    223      -5.2877      1.00000
    224      -5.2864      1.00000
    225      -4.9818      1.00000
    226      -4.9487      1.00000
    227      -4.8820      1.00000
    228      -4.6151      1.00000
    229      -4.4244      1.00000
    230      -4.2594      1.00000
    231      -4.2481      1.00000
    232      -3.8240      1.00000
    233      -3.0519      0.00000
    234      -2.7083      0.00000
    235      -1.6746      0.00000
    236      -1.6446      0.00000
    237      -1.6075      0.00000
    238      -1.5815      0.00000
    239      -1.5792      0.00000
    240      -1.5497      0.00000
    241      -0.1777      0.00000
    242      -0.1662      0.00000
    243      -0.1510      0.00000
    244      -0.1434      0.00000
    245      -0.1265      0.00000
    246      -0.1196      0.00000
    247      -0.1090      0.00000
    248      -0.1001      0.00000
    249       0.0575      0.00000
    250       0.1162      0.00000
    251       0.1683      0.00000
    252       0.2282      0.00000
    253       0.2387      0.00000
    254       0.3009      0.00000
    255       0.7415      0.00000
    256       0.7921      0.00000
    257       0.8853      0.00000
    258       0.9523      0.00000
    259       1.1168      0.00000
    260       1.1584      0.00000
    261       1.2185      0.00000
    262       1.3041      0.00000
    263       1.4387      0.00000
    264       1.5192      0.00000
    265       1.5425      0.00000
    266       1.5969      0.00000
    267       1.6194      0.00000
    268       1.7116      0.00000
    269       1.7319      0.00000
    270       1.7710      0.00000
    271       1.8187      0.00000
    272       1.8712      0.00000
    273       1.8942      0.00000
    274       1.9078      0.00000
    275       1.9390      0.00000
    276       1.9704      0.00000
    277       1.9869      0.00000
    278       2.0369      0.00000
    279       2.0459      0.00000
    280       2.0949      0.00000
    281       2.1392      0.00000
    282       2.1843      0.00000
    283       2.2163      0.00000
    284       2.2474      0.00000
    285       2.3522      0.00000
    286       2.3871      0.00000
    287       2.4104      0.00000
    288       2.4995      0.00000
    289       2.5788      0.00000
    290       2.6646      0.00000

 k-point     3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -25.9599      1.00000
      2     -25.9218      1.00000
      3     -25.9110      1.00000
      4     -25.9098      1.00000
      5     -25.8833      1.00000
      6     -25.8780      1.00000
      7     -25.8711      1.00000
      8     -25.8659      1.00000
      9     -25.8615      1.00000
     10     -25.8552      1.00000
     11     -25.8505      1.00000
     12     -25.8447      1.00000
     13     -23.7716      1.00000
     14     -23.7138      1.00000
     15     -23.7044      1.00000
     16     -23.6942      1.00000
     17     -23.6814      1.00000
     18     -23.6781      1.00000
     19     -23.6625      1.00000
     20     -23.6540      1.00000
     21     -23.6312      1.00000
     22     -23.6288      1.00000
     23     -23.6270      1.00000
     24     -23.6234      1.00000
     25     -22.0380      1.00000
     26     -21.8513      1.00000
     27     -20.3781      1.00000
     28     -20.3520      1.00000
     29     -20.3493      1.00000
     30     -20.3279      1.00000
     31     -20.3234      1.00000
     32     -20.3224      1.00000
     33     -18.0508      1.00000
     34     -18.0290      1.00000
     35     -18.0200      1.00000
     36     -17.9999      1.00000
     37     -17.9950      1.00000
     38     -17.9896      1.00000
     39     -17.4661      1.00000
     40     -17.4370      1.00000
     41     -17.4356      1.00000
     42     -17.4112      1.00000
     43     -17.4064      1.00000
     44     -17.4060      1.00000
     45     -15.3624      1.00000
     46     -15.3427      1.00000
     47     -15.3075      1.00000
     48     -15.3045      1.00000
     49     -15.2894      1.00000
     50     -15.2716      1.00000
     51     -13.9469      1.00000
     52     -13.9244      1.00000
     53     -13.9176      1.00000
     54     -13.8988      1.00000
     55     -13.8940      1.00000
     56     -13.8884      1.00000
     57     -13.4534      1.00000
     58     -13.4055      1.00000
     59     -13.3276      1.00000
     60     -13.3140      1.00000
     61     -13.2910      1.00000
     62     -13.2342      1.00000
     63     -12.6420      1.00000
     64     -12.6260      1.00000
     65     -12.5975      1.00000
     66     -12.5888      1.00000
     67     -12.5730      1.00000
     68     -12.5576      1.00000
     69     -11.8199      1.00000
     70     -11.7730      1.00000
     71     -11.7610      1.00000
     72     -11.7277      1.00000
     73     -11.6947      1.00000
     74     -11.6742      1.00000
     75     -11.6598      1.00000
     76     -11.6047      1.00000
     77     -11.5940      1.00000
     78     -11.5829      1.00000
     79     -11.5662      1.00000
     80     -11.4776      1.00000
     81     -11.4571      1.00000
     82     -11.3561      1.00000
     83     -11.3113      1.00000
     84     -11.2985      1.00000
     85     -11.1975      1.00000
     86     -11.1197      1.00000
     87     -10.7682      1.00000
     88     -10.7509      1.00000
     89     -10.7432      1.00000
     90     -10.7356      1.00000
     91     -10.7234      1.00000
     92     -10.6874      1.00000
     93     -10.1205      1.00000
     94     -10.1052      1.00000
     95     -10.0860      1.00000
     96     -10.0735      1.00000
     97     -10.0549      1.00000
     98     -10.0466      1.00000
     99     -10.0283      1.00000
    100     -10.0122      1.00000
    101      -9.9847      1.00000
    102      -9.9620      1.00000
    103      -9.9504      1.00000
    104      -9.9111      1.00000
    105      -9.8785      1.00000
    106      -9.8488      1.00000
    107      -9.8327      1.00000
    108      -9.8087      1.00000
    109      -9.7860      1.00000
    110      -9.7680      1.00000
    111      -9.7651      1.00000
    112      -9.7541      1.00000
    113      -9.7479      1.00000
    114      -9.7460      1.00000
    115      -9.7332      1.00000
    116      -9.7149      1.00000
    117      -9.7060      1.00000
    118      -9.6964      1.00000
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    120      -9.6503      1.00000
    121      -9.6216      1.00000
    122      -9.5096      1.00000
    123      -9.3392      1.00000
    124      -9.3147      1.00000
    125      -9.2804      1.00000
    126      -9.2170      1.00000
    127      -9.1842      1.00000
    128      -9.1597      1.00000
    129      -9.1563      1.00000
    130      -9.1448      1.00000
    131      -9.1301      1.00000
    132      -9.1248      1.00000
    133      -9.1172      1.00000
    134      -9.1003      1.00000
    135      -9.0625      1.00000
    136      -9.0561      1.00000
    137      -9.0392      1.00000
    138      -9.0307      1.00000
    139      -8.9918      1.00000
    140      -8.9642      1.00000
    141      -8.8032      1.00000
    142      -8.7496      1.00000
    143      -8.7136      1.00000
    144      -8.6980      1.00000
    145      -8.6852      1.00000
    146      -8.6657      1.00000
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    148      -8.4131      1.00000
    149      -8.3960      1.00000
    150      -8.3882      1.00000
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    160      -7.9134      1.00000
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    178      -6.9440      1.00000
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    180      -6.8493      1.00000
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    182      -6.6071      1.00000
    183      -6.5893      1.00000
    184      -6.5492      1.00000
    185      -6.5401      1.00000
    186      -6.4960      1.00000
    187      -6.3982      1.00000
    188      -6.3158      1.00000
    189      -6.3098      1.00000
    190      -6.2634      1.00000
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    192      -6.1437      1.00000
    193      -6.1289      1.00000
    194      -6.1241      1.00000
    195      -6.0951      1.00000
    196      -5.9799      1.00000
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    198      -5.8557      1.00000
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    200      -5.7738      1.00000
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    202      -5.7439      1.00000
    203      -5.7353      1.00000
    204      -5.7078      1.00000
    205      -5.6769      1.00000
    206      -5.6437      1.00000
    207      -5.6223      1.00000
    208      -5.5870      1.00000
    209      -5.5668      1.00000
    210      -5.5224      1.00000
    211      -5.5079      1.00000
    212      -5.4795      1.00000
    213      -5.4645      1.00000
    214      -5.4138      1.00000
    215      -5.3965      1.00000
    216      -5.3659      1.00000
    217      -5.3579      1.00000
    218      -5.3555      1.00000
    219      -5.3377      1.00000
    220      -5.3185      1.00000
    221      -5.3169      1.00000
    222      -5.2934      1.00000
    223      -5.2878      1.00000
    224      -5.2869      1.00000
    225      -4.9822      1.00000
    226      -4.9496      1.00000
    227      -4.8821      1.00000
    228      -4.6163      1.00000
    229      -4.4245      1.00000
    230      -4.2586      1.00000
    231      -4.2485      1.00000
    232      -3.8230      1.00000
    233      -3.0519      0.00000
    234      -2.7082      0.00000
    235      -1.6813      0.00000
    236      -1.6335      0.00000
    237      -1.6114      0.00000
    238      -1.6023      0.00000
    239      -1.5728      0.00000
    240      -1.5354      0.00000
    241      -0.1780      0.00000
    242      -0.1647      0.00000
    243      -0.1504      0.00000
    244      -0.1463      0.00000
    245      -0.1243      0.00000
    246      -0.1184      0.00000
    247      -0.1109      0.00000
    248      -0.1009      0.00000
    249       0.0554      0.00000
    250       0.1307      0.00000
    251       0.1593      0.00000
    252       0.2104      0.00000
    253       0.2386      0.00000
    254       0.3144      0.00000
    255       0.7317      0.00000
    256       0.8162      0.00000
    257       0.8683      0.00000
    258       0.9532      0.00000
    259       1.0929      0.00000
    260       1.1512      0.00000
    261       1.2880      0.00000
    262       1.3119      0.00000
    263       1.4091      0.00000
    264       1.5119      0.00000
    265       1.5490      0.00000
    266       1.5864      0.00000
    267       1.6159      0.00000
    268       1.7064      0.00000
    269       1.7548      0.00000
    270       1.7942      0.00000
    271       1.8375      0.00000
    272       1.8699      0.00000
    273       1.9157      0.00000
    274       1.9382      0.00000
    275       1.9728      0.00000
    276       1.9965      0.00000
    277       2.0336      0.00000
    278       2.0999      0.00000
    279       2.1153      0.00000
    280       2.1962      0.00000
    281       2.2247      0.00000
    282       2.2930      0.00000
    283       2.2982      0.00000
    284       2.3436      0.00000
    285       2.4242      0.00000
    286       2.5021      0.00000
    287       2.5674      0.00000
    288       2.6906      0.00000
    289       2.8202      0.00000
    290       2.9255      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -25.9599      1.00000
      2     -25.9218      1.00000
      3     -25.9110      1.00000
      4     -25.9099      1.00000
      5     -25.8833      1.00000
      6     -25.8780      1.00000
      7     -25.8711      1.00000
      8     -25.8659      1.00000
      9     -25.8614      1.00000
     10     -25.8552      1.00000
     11     -25.8506      1.00000
     12     -25.8447      1.00000
     13     -23.7716      1.00000
     14     -23.7138      1.00000
     15     -23.7044      1.00000
     16     -23.6942      1.00000
     17     -23.6814      1.00000
     18     -23.6781      1.00000
     19     -23.6625      1.00000
     20     -23.6540      1.00000
     21     -23.6312      1.00000
     22     -23.6288      1.00000
     23     -23.6270      1.00000
     24     -23.6234      1.00000
     25     -22.0380      1.00000
     26     -21.8513      1.00000
     27     -20.3781      1.00000
     28     -20.3520      1.00000
     29     -20.3493      1.00000
     30     -20.3280      1.00000
     31     -20.3234      1.00000
     32     -20.3224      1.00000
     33     -18.0505      1.00000
     34     -18.0291      1.00000
     35     -18.0204      1.00000
     36     -18.0000      1.00000
     37     -17.9952      1.00000
     38     -17.9892      1.00000
     39     -17.4661      1.00000
     40     -17.4370      1.00000
     41     -17.4356      1.00000
     42     -17.4112      1.00000
     43     -17.4064      1.00000
     44     -17.4060      1.00000
     45     -15.3597      1.00000
     46     -15.3434      1.00000
     47     -15.3125      1.00000
     48     -15.3029      1.00000
     49     -15.2907      1.00000
     50     -15.2689      1.00000
     51     -13.9466      1.00000
     52     -13.9256      1.00000
     53     -13.9168      1.00000
     54     -13.8993      1.00000
     55     -13.8941      1.00000
     56     -13.8877      1.00000
     57     -13.4550      1.00000
     58     -13.4019      1.00000
     59     -13.3303      1.00000
     60     -13.3158      1.00000
     61     -13.2881      1.00000
     62     -13.2348      1.00000
     63     -12.6424      1.00000
     64     -12.6224      1.00000
     65     -12.5993      1.00000
     66     -12.5894      1.00000
     67     -12.5776      1.00000
     68     -12.5537      1.00000
     69     -11.8263      1.00000
     70     -11.7635      1.00000
     71     -11.7570      1.00000
     72     -11.7310      1.00000
     73     -11.6969      1.00000
     74     -11.6742      1.00000
     75     -11.6611      1.00000
     76     -11.6067      1.00000
     77     -11.5947      1.00000
     78     -11.5802      1.00000
     79     -11.5665      1.00000
     80     -11.4789      1.00000
     81     -11.4564      1.00000
     82     -11.3560      1.00000
     83     -11.3112      1.00000
     84     -11.2966      1.00000
     85     -11.1986      1.00000
     86     -11.1197      1.00000
     87     -10.7680      1.00000
     88     -10.7498      1.00000
     89     -10.7433      1.00000
     90     -10.7355      1.00000
     91     -10.7267      1.00000
     92     -10.6856      1.00000
     93     -10.1162      1.00000
     94     -10.1060      1.00000
     95     -10.0924      1.00000
     96     -10.0766      1.00000
     97     -10.0526      1.00000
     98     -10.0401      1.00000
     99     -10.0275      1.00000
    100     -10.0150      1.00000
    101      -9.9829      1.00000
    102      -9.9563      1.00000
    103      -9.9481      1.00000
    104      -9.9141      1.00000
    105      -9.8943      1.00000
    106      -9.8453      1.00000
    107      -9.8293      1.00000
    108      -9.8137      1.00000
    109      -9.7862      1.00000
    110      -9.7681      1.00000
    111      -9.7613      1.00000
    112      -9.7510      1.00000
    113      -9.7471      1.00000
    114      -9.7398      1.00000
    115      -9.7308      1.00000
    116      -9.7249      1.00000
    117      -9.7076      1.00000
    118      -9.6970      1.00000
    119      -9.6860      1.00000
    120      -9.6483      1.00000
    121      -9.6197      1.00000
    122      -9.5109      1.00000
    123      -9.3382      1.00000
    124      -9.3137      1.00000
    125      -9.2814      1.00000
    126      -9.2176      1.00000
    127      -9.1798      1.00000
    128      -9.1649      1.00000
    129      -9.1534      1.00000
    130      -9.1475      1.00000
    131      -9.1286      1.00000
    132      -9.1252      1.00000
    133      -9.1170      1.00000
    134      -9.1045      1.00000
    135      -9.0661      1.00000
    136      -9.0587      1.00000
    137      -9.0401      1.00000
    138      -9.0214      1.00000
    139      -8.9935      1.00000
    140      -8.9614      1.00000
    141      -8.7999      1.00000
    142      -8.7450      1.00000
    143      -8.7199      1.00000
    144      -8.6970      1.00000
    145      -8.6923      1.00000
    146      -8.6592      1.00000
    147      -8.4438      1.00000
    148      -8.4210      1.00000
    149      -8.4050      1.00000
    150      -8.3742      1.00000
    151      -8.3611      1.00000
    152      -8.3489      1.00000
    153      -8.3267      1.00000
    154      -8.2529      1.00000
    155      -8.2156      1.00000
    156      -8.1984      1.00000
    157      -8.1692      1.00000
    158      -8.1393      1.00000
    159      -7.9386      1.00000
    160      -7.9115      1.00000
    161      -7.8850      1.00000
    162      -7.8650      1.00000
    163      -7.8181      1.00000
    164      -7.8107      1.00000
    165      -7.7935      1.00000
    166      -7.6916      1.00000
    167      -7.6360      1.00000
    168      -7.5739      1.00000
    169      -7.5627      1.00000
    170      -7.5029      1.00000
    171      -7.1713      1.00000
    172      -7.1542      1.00000
    173      -7.1018      1.00000
    174      -7.0511      1.00000
    175      -7.0436      1.00000
    176      -7.0355      1.00000
    177      -7.0268      1.00000
    178      -6.9440      1.00000
    179      -6.9130      1.00000
    180      -6.8493      1.00000
    181      -6.7145      1.00000
    182      -6.6100      1.00000
    183      -6.5833      1.00000
    184      -6.5498      1.00000
    185      -6.5436      1.00000
    186      -6.4942      1.00000
    187      -6.3981      1.00000
    188      -6.3156      1.00000
    189      -6.3102      1.00000
    190      -6.2632      1.00000
    191      -6.1674      1.00000
    192      -6.1446      1.00000
    193      -6.1306      1.00000
    194      -6.1202      1.00000
    195      -6.0953      1.00000
    196      -5.9800      1.00000
    197      -5.9170      1.00000
    198      -5.8562      1.00000
    199      -5.8160      1.00000
    200      -5.7788      1.00000
    201      -5.7604      1.00000
    202      -5.7377      1.00000
    203      -5.7282      1.00000
    204      -5.7059      1.00000
    205      -5.6775      1.00000
    206      -5.6398      1.00000
    207      -5.6231      1.00000
    208      -5.5861      1.00000
    209      -5.5655      1.00000
    210      -5.5284      1.00000
    211      -5.5105      1.00000
    212      -5.4814      1.00000
    213      -5.4617      1.00000
    214      -5.4163      1.00000
    215      -5.4012      1.00000
    216      -5.3640      1.00000
    217      -5.3575      1.00000
    218      -5.3569      1.00000
    219      -5.3330      1.00000
    220      -5.3185      1.00000
    221      -5.3171      1.00000
    222      -5.2930      1.00000
    223      -5.2877      1.00000
    224      -5.2865      1.00000
    225      -4.9823      1.00000
    226      -4.9498      1.00000
    227      -4.8822      1.00000
    228      -4.6160      1.00000
    229      -4.4244      1.00000
    230      -4.2587      1.00000
    231      -4.2484      1.00000
    232      -3.8230      1.00000
    233      -3.0519      0.00000
    234      -2.7082      0.00000
    235      -1.6763      0.00000
    236      -1.6343      0.00000
    237      -1.6205      0.00000
    238      -1.6035      0.00000
    239      -1.5595      0.00000
    240      -1.5428      0.00000
    241      -0.1770      0.00000
    242      -0.1683      0.00000
    243      -0.1514      0.00000
    244      -0.1454      0.00000
    245      -0.1257      0.00000
    246      -0.1177      0.00000
    247      -0.1106      0.00000
    248      -0.0997      0.00000
    249       0.0600      0.00000
    250       0.1311      0.00000
    251       0.1523      0.00000
    252       0.2031      0.00000
    253       0.2544      0.00000
    254       0.3132      0.00000
    255       0.7141      0.00000
    256       0.8406      0.00000
    257       0.8615      0.00000
    258       0.9542      0.00000
    259       1.0888      0.00000
    260       1.1773      0.00000
    261       1.2762      0.00000
    262       1.3085      0.00000
    263       1.3753      0.00000
    264       1.5128      0.00000
    265       1.5296      0.00000
    266       1.5829      0.00000
    267       1.6128      0.00000
    268       1.7401      0.00000
    269       1.7498      0.00000
    270       1.7959      0.00000
    271       1.8158      0.00000
    272       1.8712      0.00000
    273       1.9028      0.00000
    274       1.9273      0.00000
    275       1.9485      0.00000
    276       1.9704      0.00000
    277       2.0231      0.00000
    278       2.0756      0.00000
    279       2.0971      0.00000
    280       2.1263      0.00000
    281       2.1764      0.00000
    282       2.2290      0.00000
    283       2.2847      0.00000
    284       2.3516      0.00000
    285       2.3666      0.00000
    286       2.5027      0.00000
    287       2.6075      0.00000
    288       2.6651      0.00000
    289       2.7363      0.00000
    290       2.8680      0.00000

 spin component 2

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -25.9594      1.00000
      2     -25.9210      1.00000
      3     -25.9111      1.00000
      4     -25.9104      1.00000
      5     -25.8835      1.00000
      6     -25.8783      1.00000
      7     -25.8711      1.00000
      8     -25.8659      1.00000
      9     -25.8617      1.00000
     10     -25.8550      1.00000
     11     -25.8508      1.00000
     12     -25.8445      1.00000
     13     -23.7705      1.00000
     14     -23.7140      1.00000
     15     -23.7047      1.00000
     16     -23.6949      1.00000
     17     -23.6810      1.00000
     18     -23.6779      1.00000
     19     -23.6625      1.00000
     20     -23.6544      1.00000
     21     -23.6315      1.00000
     22     -23.6292      1.00000
     23     -23.6267      1.00000
     24     -23.6230      1.00000
     25     -22.0385      1.00000
     26     -21.8508      1.00000
     27     -20.3781      1.00000
     28     -20.3517      1.00000
     29     -20.3496      1.00000
     30     -20.3280      1.00000
     31     -20.3233      1.00000
     32     -20.3224      1.00000
     33     -18.0516      1.00000
     34     -18.0289      1.00000
     35     -18.0204      1.00000
     36     -18.0016      1.00000
     37     -17.9922      1.00000
     38     -17.9895      1.00000
     39     -17.4660      1.00000
     40     -17.4365      1.00000
     41     -17.4361      1.00000
     42     -17.4112      1.00000
     43     -17.4064      1.00000
     44     -17.4059      1.00000
     45     -15.3831      1.00000
     46     -15.3327      1.00000
     47     -15.3118      1.00000
     48     -15.3045      1.00000
     49     -15.2750      1.00000
     50     -15.2692      1.00000
     51     -13.9469      1.00000
     52     -13.9237      1.00000
     53     -13.9183      1.00000
     54     -13.8983      1.00000
     55     -13.8937      1.00000
     56     -13.8862      1.00000
     57     -13.5120      1.00000
     58     -13.3759      1.00000
     59     -13.3322      1.00000
     60     -13.3256      1.00000
     61     -13.2413      1.00000
     62     -13.2324      1.00000
     63     -12.6716      1.00000
     64     -12.6169      1.00000
     65     -12.5982      1.00000
     66     -12.5932      1.00000
     67     -12.5614      1.00000
     68     -12.5539      1.00000
     69     -11.8085      1.00000
     70     -11.7602      1.00000
     71     -11.7527      1.00000
     72     -11.7356      1.00000
     73     -11.7058      1.00000
     74     -11.7013      1.00000
     75     -11.6801      1.00000
     76     -11.6049      1.00000
     77     -11.5941      1.00000
     78     -11.5695      1.00000
     79     -11.5328      1.00000
     80     -11.4580      1.00000
     81     -11.4389      1.00000
     82     -11.4000      1.00000
     83     -11.3658      1.00000
     84     -11.2853      1.00000
     85     -11.1660      1.00000
     86     -11.1150      1.00000
     87     -10.7813      1.00000
     88     -10.7501      1.00000
     89     -10.7388      1.00000
     90     -10.7304      1.00000
     91     -10.7186      1.00000
     92     -10.6910      1.00000
     93     -10.1232      1.00000
     94     -10.0962      1.00000
     95     -10.0925      1.00000
     96     -10.0731      1.00000
     97     -10.0642      1.00000
     98     -10.0383      1.00000
     99     -10.0256      1.00000
    100     -10.0175      1.00000
    101      -9.9729      1.00000
    102      -9.9601      1.00000
    103      -9.9301      1.00000
    104      -9.9215      1.00000
    105      -9.8885      1.00000
    106      -9.8651      1.00000
    107      -9.8371      1.00000
    108      -9.8077      1.00000
    109      -9.7981      1.00000
    110      -9.7637      1.00000
    111      -9.7544      1.00000
    112      -9.7499      1.00000
    113      -9.7462      1.00000
    114      -9.7423      1.00000
    115      -9.7266      1.00000
    116      -9.7197      1.00000
    117      -9.7088      1.00000
    118      -9.6996      1.00000
    119      -9.6862      1.00000
    120      -9.6435      1.00000
    121      -9.6390      1.00000
    122      -9.4989      1.00000
    123      -9.3364      1.00000
    124      -9.3113      1.00000
    125      -9.2502      1.00000
    126      -9.2262      1.00000
    127      -9.1794      1.00000
    128      -9.1657      1.00000
    129      -9.1534      1.00000
    130      -9.1427      1.00000
    131      -9.1366      1.00000
    132      -9.1215      1.00000
    133      -9.1171      1.00000
    134      -9.1107      1.00000
    135      -9.0946      1.00000
    136      -9.0458      1.00000
    137      -9.0359      1.00000
    138      -9.0183      1.00000
    139      -9.0110      1.00000
    140      -8.9664      1.00000
    141      -8.8141      1.00000
    142      -8.7399      1.00000
    143      -8.7258      1.00000
    144      -8.6944      1.00000
    145      -8.6745      1.00000
    146      -8.6600      1.00000
    147      -8.4465      1.00000
    148      -8.4225      1.00000
    149      -8.4079      1.00000
    150      -8.3820      1.00000
    151      -8.3645      1.00000
    152      -8.3405      1.00000
    153      -8.3098      1.00000
    154      -8.2279      1.00000
    155      -8.2084      1.00000
    156      -8.1983      1.00000
    157      -8.1812      1.00000
    158      -8.1304      1.00000
    159      -7.9496      1.00000
    160      -7.9211      1.00000
    161      -7.9096      1.00000
    162      -7.8540      1.00000
    163      -7.8291      1.00000
    164      -7.8137      1.00000
    165      -7.7994      1.00000
    166      -7.6748      1.00000
    167      -7.6476      1.00000
    168      -7.5749      1.00000
    169      -7.5313      1.00000
    170      -7.5108      1.00000
    171      -7.1717      1.00000
    172      -7.1574      1.00000
    173      -7.0990      1.00000
    174      -7.0535      1.00000
    175      -7.0471      1.00000
    176      -7.0394      1.00000
    177      -7.0231      1.00000
    178      -6.9412      1.00000
    179      -6.9104      1.00000
    180      -6.8486      1.00000
    181      -6.7162      1.00000
    182      -6.6072      1.00000
    183      -6.5892      1.00000
    184      -6.5493      1.00000
    185      -6.5413      1.00000
    186      -6.4957      1.00000
    187      -6.3974      1.00000
    188      -6.3162      1.00000
    189      -6.3096      1.00000
    190      -6.2628      1.00000
    191      -6.1688      1.00000
    192      -6.1475      1.00000
    193      -6.1281      1.00000
    194      -6.1166      1.00000
    195      -6.0969      1.00000
    196      -5.9798      1.00000
    197      -5.9199      1.00000
    198      -5.8595      1.00000
    199      -5.8262      1.00000
    200      -5.7821      1.00000
    201      -5.7594      1.00000
    202      -5.7439      1.00000
    203      -5.7162      1.00000
    204      -5.6977      1.00000
    205      -5.6761      1.00000
    206      -5.6496      1.00000
    207      -5.6077      1.00000
    208      -5.5948      1.00000
    209      -5.5681      1.00000
    210      -5.5182      1.00000
    211      -5.5002      1.00000
    212      -5.4796      1.00000
    213      -5.4531      1.00000
    214      -5.4335      1.00000
    215      -5.3958      1.00000
    216      -5.3682      1.00000
    217      -5.3603      1.00000
    218      -5.3576      1.00000
    219      -5.3377      1.00000
    220      -5.3189      1.00000
    221      -5.3175      1.00000
    222      -5.2936      1.00000
    223      -5.2880      1.00000
    224      -5.2874      1.00000
    225      -4.9816      1.00000
    226      -4.9497      1.00000
    227      -4.8836      1.00000
    228      -4.6148      1.00000
    229      -4.4264      1.00000
    230      -4.2606      1.00000
    231      -4.2460      1.00000
    232      -3.8229      1.00000
    233      -3.0504      0.00000
    234      -2.7059      0.00000
    235      -1.6801      0.00000
    236      -1.6508      0.00000
    237      -1.6299      0.00000
    238      -1.5786      0.00000
    239      -1.5565      0.00000
    240      -1.5347      0.00000
    241      -0.1930      0.00000
    242      -0.1755      0.00000
    243      -0.1516      0.00000
    244      -0.1455      0.00000
    245      -0.1264      0.00000
    246      -0.1190      0.00000
    247      -0.1071      0.00000
    248      -0.0835      0.00000
    249       0.0476      0.00000
    250       0.0882      0.00000
    251       0.1100      0.00000
    252       0.2578      0.00000
    253       0.2891      0.00000
    254       0.3235      0.00000
    255       0.7389      0.00000
    256       0.8871      0.00000
    257       0.9400      0.00000
    258       0.9633      0.00000
    259       1.0399      0.00000
    260       1.0821      0.00000
    261       1.1870      0.00000
    262       1.3733      0.00000
    263       1.3794      0.00000
    264       1.3982      0.00000
    265       1.5267      0.00000
    266       1.5975      0.00000
    267       1.6081      0.00000
    268       1.6414      0.00000
    269       1.7042      0.00000
    270       1.7373      0.00000
    271       1.7583      0.00000
    272       1.8250      0.00000
    273       1.8852      0.00000
    274       1.9679      0.00000
    275       1.9948      0.00000
    276       2.0215      0.00000
    277       2.0508      0.00000
    278       2.0842      0.00000
    279       2.0982      0.00000
    280       2.1484      0.00000
    281       2.1816      0.00000
    282       2.1945      0.00000
    283       2.2342      0.00000
    284       2.2882      0.00000
    285       2.3168      0.00000
    286       2.3829      0.00000
    287       2.3951      0.00000
    288       2.4379      0.00000
    289       2.4625      0.00000
    290       2.5479      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -25.9594      1.00000
      2     -25.9210      1.00000
      3     -25.9110      1.00000
      4     -25.9104      1.00000
      5     -25.8835      1.00000
      6     -25.8783      1.00000
      7     -25.8711      1.00000
      8     -25.8659      1.00000
      9     -25.8617      1.00000
     10     -25.8550      1.00000
     11     -25.8508      1.00000
     12     -25.8445      1.00000
     13     -23.7705      1.00000
     14     -23.7140      1.00000
     15     -23.7047      1.00000
     16     -23.6949      1.00000
     17     -23.6810      1.00000
     18     -23.6779      1.00000
     19     -23.6625      1.00000
     20     -23.6544      1.00000
     21     -23.6315      1.00000
     22     -23.6292      1.00000
     23     -23.6267      1.00000
     24     -23.6230      1.00000
     25     -22.0385      1.00000
     26     -21.8508      1.00000
     27     -20.3781      1.00000
     28     -20.3517      1.00000
     29     -20.3496      1.00000
     30     -20.3281      1.00000
     31     -20.3233      1.00000
     32     -20.3224      1.00000
     33     -18.0510      1.00000
     34     -18.0277      1.00000
     35     -18.0201      1.00000
     36     -18.0030      1.00000
     37     -17.9925      1.00000
     38     -17.9899      1.00000
     39     -17.4660      1.00000
     40     -17.4365      1.00000
     41     -17.4361      1.00000
     42     -17.4112      1.00000
     43     -17.4065      1.00000
     44     -17.4059      1.00000
     45     -15.3636      1.00000
     46     -15.3323      1.00000
     47     -15.3199      1.00000
     48     -15.3053      1.00000
     49     -15.2853      1.00000
     50     -15.2718      1.00000
     51     -13.9474      1.00000
     52     -13.9233      1.00000
     53     -13.9169      1.00000
     54     -13.9005      1.00000
     55     -13.8958      1.00000
     56     -13.8861      1.00000
     57     -13.4529      1.00000
     58     -13.4045      1.00000
     59     -13.3253      1.00000
     60     -13.3169      1.00000
     61     -13.2915      1.00000
     62     -13.2348      1.00000
     63     -12.6435      1.00000
     64     -12.6194      1.00000
     65     -12.6022      1.00000
     66     -12.5921      1.00000
     67     -12.5699      1.00000
     68     -12.5576      1.00000
     69     -11.8161      1.00000
     70     -11.7762      1.00000
     71     -11.7727      1.00000
     72     -11.7373      1.00000
     73     -11.6733      1.00000
     74     -11.6682      1.00000
     75     -11.6623      1.00000
     76     -11.6034      1.00000
     77     -11.5935      1.00000
     78     -11.5804      1.00000
     79     -11.5519      1.00000
     80     -11.4790      1.00000
     81     -11.4723      1.00000
     82     -11.3611      1.00000
     83     -11.3432      1.00000
     84     -11.2884      1.00000
     85     -11.1745      1.00000
     86     -11.1198      1.00000
     87     -10.7817      1.00000
     88     -10.7507      1.00000
     89     -10.7346      1.00000
     90     -10.7301      1.00000
     91     -10.7194      1.00000
     92     -10.6923      1.00000
     93     -10.1256      1.00000
     94     -10.1004      1.00000
     95     -10.0854      1.00000
     96     -10.0716      1.00000
     97     -10.0578      1.00000
     98     -10.0485      1.00000
     99     -10.0236      1.00000
    100     -10.0191      1.00000
    101      -9.9822      1.00000
    102      -9.9588      1.00000
    103      -9.9381      1.00000
    104      -9.9204      1.00000
    105      -9.8931      1.00000
    106      -9.8480      1.00000
    107      -9.8168      1.00000
    108      -9.8086      1.00000
    109      -9.7987      1.00000
    110      -9.7708      1.00000
    111      -9.7593      1.00000
    112      -9.7548      1.00000
    113      -9.7492      1.00000
    114      -9.7443      1.00000
    115      -9.7316      1.00000
    116      -9.7206      1.00000
    117      -9.7030      1.00000
    118      -9.6944      1.00000
    119      -9.6821      1.00000
    120      -9.6422      1.00000
    121      -9.6353      1.00000
    122      -9.5010      1.00000
    123      -9.3487      1.00000
    124      -9.3312      1.00000
    125      -9.2530      1.00000
    126      -9.2216      1.00000
    127      -9.1873      1.00000
    128      -9.1719      1.00000
    129      -9.1539      1.00000
    130      -9.1412      1.00000
    131      -9.1296      1.00000
    132      -9.1207      1.00000
    133      -9.1177      1.00000
    134      -9.0946      1.00000
    135      -9.0667      1.00000
    136      -9.0546      1.00000
    137      -9.0380      1.00000
    138      -9.0254      1.00000
    139      -9.0070      1.00000
    140      -8.9592      1.00000
    141      -8.8109      1.00000
    142      -8.7303      1.00000
    143      -8.7106      1.00000
    144      -8.7009      1.00000
    145      -8.6823      1.00000
    146      -8.6655      1.00000
    147      -8.4331      1.00000
    148      -8.4146      1.00000
    149      -8.4063      1.00000
    150      -8.3839      1.00000
    151      -8.3727      1.00000
    152      -8.3545      1.00000
    153      -8.3186      1.00000
    154      -8.2541      1.00000
    155      -8.2202      1.00000
    156      -8.2083      1.00000
    157      -8.1902      1.00000
    158      -8.1172      1.00000
    159      -7.9376      1.00000
    160      -7.9158      1.00000
    161      -7.8979      1.00000
    162      -7.8499      1.00000
    163      -7.8243      1.00000
    164      -7.8049      1.00000
    165      -7.7797      1.00000
    166      -7.6674      1.00000
    167      -7.6553      1.00000
    168      -7.5858      1.00000
    169      -7.5519      1.00000
    170      -7.5081      1.00000
    171      -7.1712      1.00000
    172      -7.1558      1.00000
    173      -7.0988      1.00000
    174      -7.0570      1.00000
    175      -7.0463      1.00000
    176      -7.0406      1.00000
    177      -7.0226      1.00000
    178      -6.9424      1.00000
    179      -6.9097      1.00000
    180      -6.8461      1.00000
    181      -6.7162      1.00000
    182      -6.6056      1.00000
    183      -6.5904      1.00000
    184      -6.5500      1.00000
    185      -6.5401      1.00000
    186      -6.4961      1.00000
    187      -6.3979      1.00000
    188      -6.3165      1.00000
    189      -6.3094      1.00000
    190      -6.2631      1.00000
    191      -6.1672      1.00000
    192      -6.1450      1.00000
    193      -6.1260      1.00000
    194      -6.1233      1.00000
    195      -6.0975      1.00000
    196      -5.9799      1.00000
    197      -5.9181      1.00000
    198      -5.8556      1.00000
    199      -5.8065      1.00000
    200      -5.7750      1.00000
    201      -5.7543      1.00000
    202      -5.7468      1.00000
    203      -5.7392      1.00000
    204      -5.7073      1.00000
    205      -5.6743      1.00000
    206      -5.6378      1.00000
    207      -5.6208      1.00000
    208      -5.5975      1.00000
    209      -5.5792      1.00000
    210      -5.5190      1.00000
    211      -5.5079      1.00000
    212      -5.4775      1.00000
    213      -5.4511      1.00000
    214      -5.4329      1.00000
    215      -5.3904      1.00000
    216      -5.3665      1.00000
    217      -5.3601      1.00000
    218      -5.3564      1.00000
    219      -5.3331      1.00000
    220      -5.3187      1.00000
    221      -5.3154      1.00000
    222      -5.2934      1.00000
    223      -5.2877      1.00000
    224      -5.2865      1.00000
    225      -4.9816      1.00000
    226      -4.9497      1.00000
    227      -4.8836      1.00000
    228      -4.6148      1.00000
    229      -4.4263      1.00000
    230      -4.2606      1.00000
    231      -4.2461      1.00000
    232      -3.8228      1.00000
    233      -3.0504      0.00000
    234      -2.7059      0.00000
    235      -1.6733      0.00000
    236      -1.6432      0.00000
    237      -1.6039      0.00000
    238      -1.5849      0.00000
    239      -1.5780      0.00000
    240      -1.5541      0.00000
    241      -0.1786      0.00000
    242      -0.1657      0.00000
    243      -0.1511      0.00000
    244      -0.1434      0.00000
    245      -0.1266      0.00000
    246      -0.1196      0.00000
    247      -0.1091      0.00000
    248      -0.0996      0.00000
    249       0.0580      0.00000
    250       0.1168      0.00000
    251       0.1690      0.00000
    252       0.2285      0.00000
    253       0.2385      0.00000
    254       0.2990      0.00000
    255       0.7475      0.00000
    256       0.7858      0.00000
    257       0.8863      0.00000
    258       0.9500      0.00000
    259       1.1196      0.00000
    260       1.1612      0.00000
    261       1.2115      0.00000
    262       1.3098      0.00000
    263       1.4369      0.00000
    264       1.5212      0.00000
    265       1.5435      0.00000
    266       1.5984      0.00000
    267       1.6186      0.00000
    268       1.7120      0.00000
    269       1.7260      0.00000
    270       1.7691      0.00000
    271       1.8244      0.00000
    272       1.8664      0.00000
    273       1.8913      0.00000
    274       1.9010      0.00000
    275       1.9304      0.00000
    276       1.9596      0.00000
    277       1.9726      0.00000
    278       2.0351      0.00000
    279       2.0457      0.00000
    280       2.0927      0.00000
    281       2.1498      0.00000
    282       2.1790      0.00000
    283       2.2105      0.00000
    284       2.2346      0.00000
    285       2.3310      0.00000
    286       2.3966      0.00000
    287       2.4300      0.00000
    288       2.4954      0.00000
    289       2.5425      0.00000
    290       2.5891      0.00000

 k-point     3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -25.9594      1.00000
      2     -25.9210      1.00000
      3     -25.9114      1.00000
      4     -25.9100      1.00000
      5     -25.8835      1.00000
      6     -25.8783      1.00000
      7     -25.8711      1.00000
      8     -25.8660      1.00000
      9     -25.8615      1.00000
     10     -25.8551      1.00000
     11     -25.8507      1.00000
     12     -25.8445      1.00000
     13     -23.7705      1.00000
     14     -23.7140      1.00000
     15     -23.7047      1.00000
     16     -23.6949      1.00000
     17     -23.6810      1.00000
     18     -23.6779      1.00000
     19     -23.6625      1.00000
     20     -23.6544      1.00000
     21     -23.6315      1.00000
     22     -23.6292      1.00000
     23     -23.6268      1.00000
     24     -23.6230      1.00000
     25     -22.0385      1.00000
     26     -21.8508      1.00000
     27     -20.3781      1.00000
     28     -20.3517      1.00000
     29     -20.3496      1.00000
     30     -20.3279      1.00000
     31     -20.3234      1.00000
     32     -20.3224      1.00000
     33     -18.0508      1.00000
     34     -18.0289      1.00000
     35     -18.0199      1.00000
     36     -17.9999      1.00000
     37     -17.9949      1.00000
     38     -17.9896      1.00000
     39     -17.4660      1.00000
     40     -17.4365      1.00000
     41     -17.4361      1.00000
     42     -17.4112      1.00000
     43     -17.4065      1.00000
     44     -17.4060      1.00000
     45     -15.3630      1.00000
     46     -15.3421      1.00000
     47     -15.3086      1.00000
     48     -15.3007      1.00000
     49     -15.2908      1.00000
     50     -15.2728      1.00000
     51     -13.9468      1.00000
     52     -13.9241      1.00000
     53     -13.9180      1.00000
     54     -13.8989      1.00000
     55     -13.8940      1.00000
     56     -13.8884      1.00000
     57     -13.4533      1.00000
     58     -13.4058      1.00000
     59     -13.3277      1.00000
     60     -13.3104      1.00000
     61     -13.2886      1.00000
     62     -13.2402      1.00000
     63     -12.6410      1.00000
     64     -12.6266      1.00000
     65     -12.5980      1.00000
     66     -12.5873      1.00000
     67     -12.5725      1.00000
     68     -12.5591      1.00000
     69     -11.8217      1.00000
     70     -11.7700      1.00000
     71     -11.7579      1.00000
     72     -11.7279      1.00000
     73     -11.7005      1.00000
     74     -11.6732      1.00000
     75     -11.6598      1.00000
     76     -11.6052      1.00000
     77     -11.5940      1.00000
     78     -11.5845      1.00000
     79     -11.5579      1.00000
     80     -11.4826      1.00000
     81     -11.4640      1.00000
     82     -11.3585      1.00000
     83     -11.3107      1.00000
     84     -11.2854      1.00000
     85     -11.1893      1.00000
     86     -11.1328      1.00000
     87     -10.7692      1.00000
     88     -10.7492      1.00000
     89     -10.7436      1.00000
     90     -10.7346      1.00000
     91     -10.7225      1.00000
     92     -10.6892      1.00000
     93     -10.1203      1.00000
     94     -10.1069      1.00000
     95     -10.0841      1.00000
     96     -10.0736      1.00000
     97     -10.0530      1.00000
     98     -10.0483      1.00000
     99     -10.0300      1.00000
    100     -10.0085      1.00000
    101      -9.9865      1.00000
    102      -9.9644      1.00000
    103      -9.9487      1.00000
    104      -9.9099      1.00000
    105      -9.8800      1.00000
    106      -9.8469      1.00000
    107      -9.8343      1.00000
    108      -9.8080      1.00000
    109      -9.7861      1.00000
    110      -9.7689      1.00000
    111      -9.7624      1.00000
    112      -9.7535      1.00000
    113      -9.7481      1.00000
    114      -9.7441      1.00000
    115      -9.7324      1.00000
    116      -9.7193      1.00000
    117      -9.7051      1.00000
    118      -9.6965      1.00000
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    120      -9.6558      1.00000
    121      -9.6178      1.00000
    122      -9.5105      1.00000
    123      -9.3388      1.00000
    124      -9.3154      1.00000
    125      -9.2781      1.00000
    126      -9.2184      1.00000
    127      -9.1840      1.00000
    128      -9.1602      1.00000
    129      -9.1562      1.00000
    130      -9.1452      1.00000
    131      -9.1301      1.00000
    132      -9.1248      1.00000
    133      -9.1171      1.00000
    134      -9.1000      1.00000
    135      -9.0625      1.00000
    136      -9.0565      1.00000
    137      -9.0400      1.00000
    138      -9.0291      1.00000
    139      -8.9922      1.00000
    140      -8.9638      1.00000
    141      -8.8043      1.00000
    142      -8.7490      1.00000
    143      -8.7128      1.00000
    144      -8.7021      1.00000
    145      -8.6772      1.00000
    146      -8.6698      1.00000
    147      -8.4453      1.00000
    148      -8.4140      1.00000
    149      -8.3984      1.00000
    150      -8.3865      1.00000
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    159      -7.9405      1.00000
    160      -7.9067      1.00000
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    178      -6.9402      1.00000
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    180      -6.8478      1.00000
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    182      -6.6095      1.00000
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    184      -6.5498      1.00000
    185      -6.5430      1.00000
    186      -6.4950      1.00000
    187      -6.3974      1.00000
    188      -6.3161      1.00000
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    190      -6.2628      1.00000
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    192      -6.1448      1.00000
    193      -6.1300      1.00000
    194      -6.1239      1.00000
    195      -6.0934      1.00000
    196      -5.9799      1.00000
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    198      -5.8572      1.00000
    199      -5.8118      1.00000
    200      -5.7738      1.00000
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    202      -5.7428      1.00000
    203      -5.7268      1.00000
    204      -5.7150      1.00000
    205      -5.6777      1.00000
    206      -5.6441      1.00000
    207      -5.6223      1.00000
    208      -5.5844      1.00000
    209      -5.5589      1.00000
    210      -5.5304      1.00000
    211      -5.5141      1.00000
    212      -5.4772      1.00000
    213      -5.4649      1.00000
    214      -5.4103      1.00000
    215      -5.3956      1.00000
    216      -5.3657      1.00000
    217      -5.3581      1.00000
    218      -5.3556      1.00000
    219      -5.3374      1.00000
    220      -5.3186      1.00000
    221      -5.3167      1.00000
    222      -5.2934      1.00000
    223      -5.2878      1.00000
    224      -5.2868      1.00000
    225      -4.9810      1.00000
    226      -4.9519      1.00000
    227      -4.8835      1.00000
    228      -4.6185      1.00000
    229      -4.4264      1.00000
    230      -4.2596      1.00000
    231      -4.2449      1.00000
    232      -3.8218      1.00000
    233      -3.0503      0.00000
    234      -2.7060      0.00000
    235      -1.6824      0.00000
    236      -1.6361      0.00000
    237      -1.6145      0.00000
    238      -1.5976      0.00000
    239      -1.5737      0.00000
    240      -1.5322      0.00000
    241      -0.1769      0.00000
    242      -0.1663      0.00000
    243      -0.1506      0.00000
    244      -0.1463      0.00000
    245      -0.1243      0.00000
    246      -0.1184      0.00000
    247      -0.1108      0.00000
    248      -0.1001      0.00000
    249       0.0552      0.00000
    250       0.1294      0.00000
    251       0.1583      0.00000
    252       0.2114      0.00000
    253       0.2386      0.00000
    254       0.3159      0.00000
    255       0.7289      0.00000
    256       0.8177      0.00000
    257       0.8710      0.00000
    258       0.9523      0.00000
    259       1.0855      0.00000
    260       1.1609      0.00000
    261       1.2850      0.00000
    262       1.3120      0.00000
    263       1.4061      0.00000
    264       1.5141      0.00000
    265       1.5509      0.00000
    266       1.5877      0.00000
    267       1.6171      0.00000
    268       1.7204      0.00000
    269       1.7489      0.00000
    270       1.7923      0.00000
    271       1.8386      0.00000
    272       1.8812      0.00000
    273       1.9050      0.00000
    274       1.9501      0.00000
    275       1.9956      0.00000
    276       2.0094      0.00000
    277       2.0292      0.00000
    278       2.0929      0.00000
    279       2.1321      0.00000
    280       2.1745      0.00000
    281       2.2116      0.00000
    282       2.3045      0.00000
    283       2.3360      0.00000
    284       2.3713      0.00000
    285       2.4584      0.00000
    286       2.5304      0.00000
    287       2.7017      0.00000
    288       2.7144      0.00000
    289       2.7984      0.00000
    290       2.8460      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -25.9594      1.00000
      2     -25.9210      1.00000
      3     -25.9116      1.00000
      4     -25.9099      1.00000
      5     -25.8835      1.00000
      6     -25.8783      1.00000
      7     -25.8711      1.00000
      8     -25.8660      1.00000
      9     -25.8615      1.00000
     10     -25.8550      1.00000
     11     -25.8508      1.00000
     12     -25.8445      1.00000
     13     -23.7705      1.00000
     14     -23.7140      1.00000
     15     -23.7047      1.00000
     16     -23.6949      1.00000
     17     -23.6810      1.00000
     18     -23.6779      1.00000
     19     -23.6625      1.00000
     20     -23.6544      1.00000
     21     -23.6315      1.00000
     22     -23.6292      1.00000
     23     -23.6268      1.00000
     24     -23.6230      1.00000
     25     -22.0385      1.00000
     26     -21.8508      1.00000
     27     -20.3781      1.00000
     28     -20.3517      1.00000
     29     -20.3496      1.00000
     30     -20.3280      1.00000
     31     -20.3234      1.00000
     32     -20.3224      1.00000
     33     -18.0505      1.00000
     34     -18.0285      1.00000
     35     -18.0210      1.00000
     36     -17.9998      1.00000
     37     -17.9952      1.00000
     38     -17.9892      1.00000
     39     -17.4660      1.00000
     40     -17.4365      1.00000
     41     -17.4361      1.00000
     42     -17.4112      1.00000
     43     -17.4065      1.00000
     44     -17.4060      1.00000
     45     -15.3602      1.00000
     46     -15.3399      1.00000
     47     -15.3182      1.00000
     48     -15.3005      1.00000
     49     -15.2903      1.00000
     50     -15.2690      1.00000
     51     -13.9465      1.00000
     52     -13.9253      1.00000
     53     -13.9173      1.00000
     54     -13.8992      1.00000
     55     -13.8941      1.00000
     56     -13.8877      1.00000
     57     -13.4538      1.00000
     58     -13.4015      1.00000
     59     -13.3301      1.00000
     60     -13.3154      1.00000
     61     -13.2901      1.00000
     62     -13.2350      1.00000
     63     -12.6419      1.00000
     64     -12.6203      1.00000
     65     -12.6023      1.00000
     66     -12.5890      1.00000
     67     -12.5774      1.00000
     68     -12.5537      1.00000
     69     -11.8246      1.00000
     70     -11.7673      1.00000
     71     -11.7563      1.00000
     72     -11.7307      1.00000
     73     -11.6982      1.00000
     74     -11.6750      1.00000
     75     -11.6587      1.00000
     76     -11.6074      1.00000
     77     -11.5939      1.00000
     78     -11.5808      1.00000
     79     -11.5582      1.00000
     80     -11.4803      1.00000
     81     -11.4693      1.00000
     82     -11.3579      1.00000
     83     -11.3116      1.00000
     84     -11.2823      1.00000
     85     -11.1910      1.00000
     86     -11.1326      1.00000
     87     -10.7692      1.00000
     88     -10.7484      1.00000
     89     -10.7405      1.00000
     90     -10.7358      1.00000
     91     -10.7275      1.00000
     92     -10.6871      1.00000
     93     -10.1143      1.00000
     94     -10.1078      1.00000
     95     -10.0926      1.00000
     96     -10.0762      1.00000
     97     -10.0512      1.00000
     98     -10.0420      1.00000
     99     -10.0293      1.00000
    100     -10.0104      1.00000
    101      -9.9883      1.00000
    102      -9.9529      1.00000
    103      -9.9487      1.00000
    104      -9.9145      1.00000
    105      -9.8925      1.00000
    106      -9.8441      1.00000
    107      -9.8319      1.00000
    108      -9.8124      1.00000
    109      -9.7863      1.00000
    110      -9.7686      1.00000
    111      -9.7619      1.00000
    112      -9.7537      1.00000
    113      -9.7462      1.00000
    114      -9.7402      1.00000
    115      -9.7306      1.00000
    116      -9.7208      1.00000
    117      -9.7069      1.00000
    118      -9.6940      1.00000
    119      -9.6891      1.00000
    120      -9.6523      1.00000
    121      -9.6183      1.00000
    122      -9.5107      1.00000
    123      -9.3378      1.00000
    124      -9.3143      1.00000
    125      -9.2810      1.00000
    126      -9.2190      1.00000
    127      -9.1801      1.00000
    128      -9.1642      1.00000
    129      -9.1537      1.00000
    130      -9.1471      1.00000
    131      -9.1286      1.00000
    132      -9.1252      1.00000
    133      -9.1171      1.00000
    134      -9.1036      1.00000
    135      -9.0653      1.00000
    136      -9.0591      1.00000
    137      -9.0426      1.00000
    138      -9.0191      1.00000
    139      -8.9940      1.00000
    140      -8.9613      1.00000
    141      -8.7977      1.00000
    142      -8.7485      1.00000
    143      -8.7160      1.00000
    144      -8.6999      1.00000
    145      -8.6918      1.00000
    146      -8.6592      1.00000
    147      -8.4418      1.00000
    148      -8.4213      1.00000
    149      -8.4081      1.00000
    150      -8.3754      1.00000
    151      -8.3545      1.00000
    152      -8.3457      1.00000
    153      -8.3331      1.00000
    154      -8.2522      1.00000
    155      -8.2199      1.00000
    156      -8.1981      1.00000
    157      -8.1689      1.00000
    158      -8.1393      1.00000
    159      -7.9376      1.00000
    160      -7.9066      1.00000
    161      -7.8866      1.00000
    162      -7.8644      1.00000
    163      -7.8190      1.00000
    164      -7.8103      1.00000
    165      -7.7934      1.00000
    166      -7.6946      1.00000
    167      -7.6325      1.00000
    168      -7.5902      1.00000
    169      -7.5484      1.00000
    170      -7.5043      1.00000
    171      -7.1666      1.00000
    172      -7.1546      1.00000
    173      -7.1049      1.00000
    174      -7.0514      1.00000
    175      -7.0438      1.00000
    176      -7.0367      1.00000
    177      -7.0269      1.00000
    178      -6.9407      1.00000
    179      -6.9161      1.00000
    180      -6.8477      1.00000
    181      -6.7139      1.00000
    182      -6.6107      1.00000
    183      -6.5836      1.00000
    184      -6.5501      1.00000
    185      -6.5434      1.00000
    186      -6.4947      1.00000
    187      -6.3978      1.00000
    188      -6.3161      1.00000
    189      -6.3099      1.00000
    190      -6.2627      1.00000
    191      -6.1675      1.00000
    192      -6.1448      1.00000
    193      -6.1311      1.00000
    194      -6.1221      1.00000
    195      -6.0936      1.00000
    196      -5.9795      1.00000
    197      -5.9177      1.00000
    198      -5.8579      1.00000
    199      -5.8136      1.00000
    200      -5.7788      1.00000
    201      -5.7580      1.00000
    202      -5.7382      1.00000
    203      -5.7303      1.00000
    204      -5.7150      1.00000
    205      -5.6735      1.00000
    206      -5.6409      1.00000
    207      -5.6285      1.00000
    208      -5.5794      1.00000
    209      -5.5604      1.00000
    210      -5.5308      1.00000
    211      -5.5120      1.00000
    212      -5.4790      1.00000
    213      -5.4637      1.00000
    214      -5.4149      1.00000
    215      -5.4009      1.00000
    216      -5.3640      1.00000
    217      -5.3577      1.00000
    218      -5.3566      1.00000
    219      -5.3333      1.00000
    220      -5.3192      1.00000
    221      -5.3165      1.00000
    222      -5.2930      1.00000
    223      -5.2877      1.00000
    224      -5.2865      1.00000
    225      -4.9809      1.00000
    226      -4.9519      1.00000
    227      -4.8835      1.00000
    228      -4.6185      1.00000
    229      -4.4263      1.00000
    230      -4.2597      1.00000
    231      -4.2449      1.00000
    232      -3.8217      1.00000
    233      -3.0503      0.00000
    234      -2.7059      0.00000
    235      -1.6779      0.00000
    236      -1.6370      0.00000
    237      -1.6227      0.00000
    238      -1.6004      0.00000
    239      -1.5573      0.00000
    240      -1.5414      0.00000
    241      -0.1762      0.00000
    242      -0.1671      0.00000
    243      -0.1516      0.00000
    244      -0.1453      0.00000
    245      -0.1257      0.00000
    246      -0.1177      0.00000
    247      -0.1106      0.00000
    248      -0.1005      0.00000
    249       0.0590      0.00000
    250       0.1279      0.00000
    251       0.1508      0.00000
    252       0.2058      0.00000
    253       0.2562      0.00000
    254       0.3128      0.00000
    255       0.7146      0.00000
    256       0.8382      0.00000
    257       0.8645      0.00000
    258       0.9528      0.00000
    259       1.0857      0.00000
    260       1.1803      0.00000
    261       1.2786      0.00000
    262       1.3091      0.00000
    263       1.3763      0.00000
    264       1.5094      0.00000
    265       1.5313      0.00000
    266       1.5830      0.00000
    267       1.6129      0.00000
    268       1.7284      0.00000
    269       1.7517      0.00000
    270       1.7917      0.00000
    271       1.8183      0.00000
    272       1.8672      0.00000
    273       1.9032      0.00000
    274       1.9401      0.00000
    275       1.9505      0.00000
    276       1.9722      0.00000
    277       2.0150      0.00000
    278       2.0370      0.00000
    279       2.1035      0.00000
    280       2.1111      0.00000
    281       2.1588      0.00000
    282       2.2115      0.00000
    283       2.2628      0.00000
    284       2.3005      0.00000
    285       2.4185      0.00000
    286       2.4954      0.00000
    287       2.5264      0.00000
    288       2.6094      0.00000
    289       2.7347      0.00000
    290       2.8275      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
-14.139  -0.001  -0.000   0.000   0.001 -14.263  -0.001  -0.000
 -0.001 -14.131  -0.003  -0.001  -0.002  -0.001 -14.256  -0.003
 -0.000  -0.003 -14.130  -0.005  -0.002  -0.000  -0.003 -14.255
  0.000  -0.001  -0.005 -14.129   0.000   0.000  -0.000  -0.005
  0.001  -0.002  -0.002   0.000 -14.142   0.001  -0.002  -0.001
-14.263  -0.001  -0.000   0.000   0.001 -14.326  -0.001  -0.000
 -0.001 -14.256  -0.003  -0.000  -0.002  -0.001 -14.319  -0.003
 -0.000  -0.003 -14.255  -0.005  -0.001  -0.000  -0.003 -14.319
  0.000  -0.000  -0.005 -14.254   0.000   0.000  -0.000  -0.004
  0.001  -0.002  -0.001   0.000 -14.266   0.001  -0.001  -0.001
  0.000   0.000  -0.001   0.000   0.000   0.000   0.000  -0.001
  0.000   0.001  -0.002   0.001   0.000   0.000   0.001  -0.002
  0.001  -0.003   0.000  -0.002  -0.002   0.001  -0.003   0.000
 -0.002   0.002  -0.006   0.003  -0.001  -0.002   0.001  -0.005
 -0.001  -0.002   0.001  -0.004   0.002  -0.001  -0.002   0.000
  0.001  -0.003   0.000  -0.002  -0.002   0.001  -0.003   0.000
 -0.002   0.002  -0.006   0.003  -0.001  -0.001   0.001  -0.005
 -0.001  -0.002   0.000  -0.005   0.002  -0.001  -0.001   0.000
 pseudopotential strength for first ion, spin component:           2
-14.133  -0.002  -0.002  -0.002   0.002 -14.258  -0.002  -0.002
 -0.002 -14.128  -0.002   0.001  -0.002  -0.002 -14.253  -0.002
 -0.002  -0.002 -14.126  -0.004  -0.002  -0.002  -0.002 -14.252
 -0.002   0.001  -0.004 -14.124  -0.001  -0.002   0.001  -0.004
  0.002  -0.002  -0.002  -0.001 -14.138   0.002  -0.002  -0.002
-14.258  -0.002  -0.002  -0.002   0.002 -14.321  -0.002  -0.001
 -0.002 -14.253  -0.002   0.001  -0.002  -0.002 -14.317  -0.002
 -0.002  -0.002 -14.252  -0.004  -0.002  -0.001  -0.002 -14.315
 -0.002   0.001  -0.004 -14.249  -0.001  -0.002   0.001  -0.004
  0.002  -0.002  -0.002  -0.001 -14.263   0.002  -0.002  -0.002
 -0.000   0.001  -0.001   0.001  -0.000  -0.000   0.001  -0.001
 -0.000   0.001  -0.001   0.001  -0.000  -0.000   0.001  -0.001
  0.001  -0.003   0.000  -0.002  -0.002   0.001  -0.003   0.000
 -0.002   0.002  -0.006   0.003  -0.001  -0.002   0.002  -0.005
 -0.001  -0.002   0.000  -0.005   0.002  -0.001  -0.002   0.000
  0.001  -0.003   0.000  -0.002  -0.002   0.001  -0.003   0.000
 -0.002   0.002  -0.006   0.003  -0.001  -0.002   0.001  -0.005
 -0.001  -0.002   0.000  -0.005   0.002  -0.000  -0.002  -0.000
 total augmentation occupancy for first ion, spin component:           1
  5.137   0.098  -0.346  -0.276   0.661  -3.111  -0.099   0.339   0.267  -0.648  -0.055   0.018  -0.284  -0.687  -0.561   0.066
  0.098   4.982  -0.685  -0.344  -0.669  -0.099  -2.945   0.666   0.331   0.657  -0.023  -0.007   0.418   0.317  -0.687  -0.100
 -0.346  -0.685   3.877  -0.980  -0.090   0.339   0.666  -1.866   0.954   0.087  -0.024   0.024   0.282  -0.303   0.430  -0.062
 -0.276  -0.344  -0.980   4.845   0.363   0.267   0.331   0.954  -2.813  -0.356   0.032  -0.029  -0.691   0.495  -0.069   0.145
  0.661  -0.669  -0.090   0.363   3.435  -0.648   0.657   0.087  -0.356  -1.447  -0.011   0.001  -0.390  -0.238   0.034   0.075
 -3.111  -0.099   0.339   0.267  -0.648   3.084   0.100  -0.331  -0.258   0.633   0.055  -0.020   0.270   0.660   0.536  -0.070
 -0.099  -2.945   0.666   0.331   0.657   0.100   2.909  -0.646  -0.318  -0.644   0.024   0.004  -0.396  -0.307   0.660   0.104
  0.339   0.666  -1.866   0.954   0.087  -0.331  -0.646   1.857  -0.927  -0.084   0.019  -0.022  -0.270   0.296  -0.411   0.067
  0.267   0.331   0.954  -2.813  -0.356  -0.258  -0.318  -0.927   2.782   0.347  -0.029   0.027   0.663  -0.478   0.072  -0.158
 -0.648   0.657   0.087  -0.356  -1.447   0.633  -0.644  -0.084   0.347   1.459   0.012  -0.002   0.376   0.229  -0.035  -0.083
 -0.055  -0.023  -0.024   0.032  -0.011   0.055   0.024   0.019  -0.029   0.012   2.796  -0.852   0.001   0.009  -0.002  -0.004
  0.018  -0.007   0.024  -0.029   0.001  -0.020   0.004  -0.022   0.027  -0.002  -0.852   0.290  -0.007   0.016  -0.008   0.002
 -0.284   0.418   0.282  -0.691  -0.390   0.270  -0.396  -0.270   0.663   0.376   0.001  -0.007   0.427   0.005   0.007  -0.101
 -0.687   0.317  -0.303   0.495  -0.238   0.660  -0.307   0.296  -0.478   0.229   0.009   0.016   0.005   0.430  -0.002  -0.001
 -0.561  -0.687   0.430  -0.069   0.034   0.536   0.660  -0.411   0.072  -0.035  -0.002  -0.008   0.007  -0.002   0.432  -0.002
  0.066  -0.100  -0.062   0.145   0.075  -0.070   0.104   0.067  -0.158  -0.083  -0.004   0.002  -0.101  -0.001  -0.002   0.027
  0.145  -0.063   0.049  -0.097   0.051  -0.158   0.071  -0.059   0.109  -0.055   0.006  -0.005  -0.001  -0.103   0.002  -0.000
  0.120   0.145  -0.093   0.002  -0.003  -0.129  -0.158   0.101  -0.007   0.005  -0.003   0.002  -0.002   0.002  -0.101   0.001
 total augmentation occupancy for first ion, spin component:           2
  0.049  -0.020  -0.028  -0.036   0.018  -0.041   0.017   0.023   0.030  -0.015  -0.008  -0.001   0.004  -0.005   0.006  -0.000
 -0.020   0.006   0.011   0.020  -0.011   0.017  -0.004  -0.010  -0.017   0.009   0.003  -0.000  -0.001   0.002  -0.003   0.000
 -0.028   0.011   0.014   0.020  -0.006   0.023  -0.010  -0.011  -0.017   0.005   0.006   0.001  -0.002   0.004  -0.004   0.000
 -0.036   0.020   0.020   0.032  -0.023   0.030  -0.017  -0.017  -0.027   0.019   0.005  -0.001  -0.004   0.004  -0.006   0.000
  0.018  -0.011  -0.006  -0.023   0.012  -0.015   0.009   0.005   0.019  -0.010  -0.004  -0.000   0.003  -0.003   0.004  -0.000
 -0.041   0.017   0.023   0.030  -0.015   0.035  -0.014  -0.020  -0.026   0.013   0.007   0.000  -0.003   0.004  -0.006   0.000
  0.017  -0.004  -0.010  -0.017   0.009  -0.014   0.003   0.008   0.014  -0.008  -0.003   0.000   0.001  -0.002   0.003  -0.000
  0.023  -0.010  -0.011  -0.017   0.005  -0.020   0.008   0.008   0.015  -0.004  -0.006  -0.001   0.002  -0.004   0.003  -0.000
  0.030  -0.017  -0.017  -0.027   0.019  -0.026   0.014   0.015   0.022  -0.016  -0.005   0.001   0.003  -0.003   0.005  -0.000
 -0.015   0.009   0.005   0.019  -0.010   0.013  -0.008  -0.004  -0.016   0.007   0.003   0.000  -0.002   0.003  -0.004   0.000
 -0.008   0.003   0.006   0.005  -0.004   0.007  -0.003  -0.006  -0.005   0.003   0.000  -0.000  -0.001   0.000  -0.001   0.000
 -0.001  -0.000   0.001  -0.001  -0.000   0.000   0.000  -0.001   0.001   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
  0.004  -0.001  -0.002  -0.004   0.003  -0.003   0.001   0.002   0.003  -0.002  -0.001   0.000   0.000  -0.001   0.001  -0.000
 -0.005   0.002   0.004   0.004  -0.003   0.004  -0.002  -0.004  -0.003   0.003   0.000  -0.000  -0.001  -0.000  -0.001   0.000
  0.006  -0.003  -0.004  -0.006   0.004  -0.006   0.003   0.003   0.005  -0.004  -0.001   0.000   0.001  -0.001   0.001  -0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.001   0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.001   0.000   0.000   0.001  -0.000   0.001  -0.000  -0.000  -0.001   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.430   0.474   9.900  10.805
  2        0.426   0.465   9.898  10.790
  3        0.429   0.471   9.900  10.800
  4        0.430   0.474   9.900  10.805
  5        0.426   0.465   9.899  10.790
  6        0.429   0.471   9.900  10.800
  7        0.356   0.444   8.199   9.000
  8        0.356   0.444   8.199   8.999
  9        0.642   0.047   0.000   0.689
 10        0.641   0.047   0.000   0.689
 11        0.642   0.047   0.000   0.689
 12        0.642   0.047   0.000   0.689
 13        0.642   0.047   0.000   0.689
 14        0.642   0.047   0.000   0.689
 15        0.642   0.047   0.000   0.689
 16        0.642   0.047   0.000   0.689
 17        0.641   0.047   0.000   0.688
 18        0.642   0.047   0.000   0.689
 19        0.642   0.047   0.000   0.689
 20        0.642   0.047   0.000   0.689
 21        0.642   0.047   0.000   0.689
 22        0.641   0.047   0.000   0.689
 23        0.642   0.047   0.000   0.689
 24        0.642   0.047   0.000   0.689
 25        0.642   0.047   0.000   0.689
 26        0.642   0.047   0.000   0.689
 27        0.642   0.047   0.000   0.689
 28        0.642   0.047   0.000   0.689
 29        0.641   0.047   0.000   0.688
 30        0.642   0.047   0.000   0.689
 31        0.642   0.047   0.000   0.689
 32        0.642   0.047   0.000   0.689
 33        0.872   1.771   0.000   2.642
 34        0.872   1.770   0.000   2.642
 35        0.872   1.770   0.000   2.642
 36        0.872   1.771   0.000   2.644
 37        0.872   1.771   0.000   2.643
 38        0.872   1.771   0.000   2.643
 39        0.871   1.769   0.000   2.640
 40        0.872   1.771   0.000   2.643
 41        0.871   1.769   0.000   2.641
 42        0.872   1.772   0.000   2.644
 43        0.872   1.771   0.000   2.643
 44        0.872   1.771   0.000   2.644
 45        0.872   1.771   0.000   2.642
 46        0.872   1.771   0.000   2.642
 47        0.872   1.770   0.000   2.642
 48        0.872   1.771   0.000   2.644
 49        0.872   1.771   0.000   2.643
 50        0.872   1.771   0.000   2.643
 51        0.871   1.769   0.000   2.640
 52        0.872   1.771   0.000   2.643
 53        0.871   1.770   0.000   2.641
 54        0.872   1.772   0.000   2.644
 55        0.872   1.771   0.000   2.643
 56        0.872   1.771   0.000   2.644
 57        0.863   1.696   0.000   2.559
 58        0.867   1.773   0.000   2.640
 59        0.863   1.693   0.000   2.556
 60        0.867   1.772   0.000   2.640
 61        0.863   1.694   0.000   2.557
 62        0.867   1.773   0.000   2.640
 63        0.862   1.695   0.000   2.557
 64        0.867   1.772   0.000   2.639
 65        0.862   1.697   0.000   2.559
 66        0.867   1.770   0.000   2.637
 67        0.863   1.694   0.000   2.557
 68        0.868   1.773   0.000   2.641
 69        0.863   1.696   0.000   2.558
 70        0.867   1.773   0.000   2.640
 71        0.863   1.693   0.000   2.556
 72        0.867   1.772   0.000   2.640
 73        0.863   1.694   0.000   2.557
 74        0.867   1.773   0.000   2.641
 75        0.862   1.695   0.000   2.557
 76        0.867   1.772   0.000   2.639
 77        0.862   1.697   0.000   2.559
 78        0.867   1.771   0.000   2.637
 79        0.863   1.694   0.000   2.557
 80        0.868   1.773   0.000   2.641
 81        1.547   3.461   0.000   5.008
 82        1.547   3.461   0.000   5.008
 83        1.568   3.567   0.000   5.135
 84        1.568   3.573   0.000   5.141
 85        1.567   3.574   0.000   5.142
 86        1.567   3.576   0.000   5.143
 87        1.567   3.577   0.000   5.144
 88        1.567   3.574   0.000   5.141
 89        1.568   3.566   0.000   5.134
 90        1.568   3.574   0.000   5.141
 91        1.566   3.577   0.000   5.143
 92        1.570   3.561   0.000   5.131
 93        1.567   3.577   0.000   5.144
 94        1.567   3.576   0.000   5.143
 95        1.568   3.567   0.000   5.135
 96        1.568   3.573   0.000   5.141
 97        1.567   3.574   0.000   5.141
 98        1.567   3.576   0.000   5.143
 99        1.567   3.577   0.000   5.144
100        1.567   3.574   0.000   5.141
101        1.568   3.566   0.000   5.134
102        1.568   3.574   0.000   5.141
103        1.567   3.577   0.000   5.143
104        1.570   3.561   0.000   5.131
105        1.567   3.577   0.000   5.144
106        1.567   3.576   0.000   5.143
------------------------------------------------
tot      101.081 181.609  75.796 358.486
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000   0.000   0.004   0.004
  2       -0.000   0.001   0.004   0.004
  3       -0.000   0.000   0.004   0.004
  4        0.000  -0.000  -0.004  -0.004
  5        0.000  -0.001  -0.004  -0.004
  6        0.000  -0.000  -0.004  -0.004
  7        0.004   0.035   1.497   1.536
  8       -0.004  -0.035  -1.497  -1.536
  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  -0.000   0.000  -0.000
 35       -0.000  -0.000   0.000  -0.000
 36       -0.000  -0.000   0.000  -0.000
 37       -0.000  -0.000   0.000  -0.000
 38       -0.000  -0.000   0.000  -0.000
 39       -0.000  -0.002   0.000  -0.002
 40        0.000  -0.000   0.000  -0.000
 41        0.000  -0.000   0.000   0.000
 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   0.001   0.000   0.001
 46       -0.000   0.000   0.000   0.000
 47        0.000   0.000   0.000   0.000
 48        0.000   0.000   0.000   0.000
 49        0.000   0.000   0.000   0.000
 50        0.000   0.000   0.000   0.000
 51        0.000   0.002   0.000   0.002
 52       -0.000   0.000   0.000   0.000
 53       -0.000   0.000   0.000  -0.000
 54        0.000   0.002   0.000   0.002
 55        0.000   0.000   0.000   0.000
 56        0.000   0.000   0.000   0.000
 57       -0.000  -0.002   0.000  -0.003
 58        0.001   0.004   0.000   0.005
 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       -0.000  -0.003   0.000  -0.003
 64        0.001   0.005   0.000   0.006
 65       -0.001  -0.004   0.000  -0.004
 66        0.002   0.008   0.000   0.010
 67       -0.000  -0.000   0.000  -0.000
 68        0.000   0.000   0.000   0.001
 69        0.000   0.003   0.000   0.003
 70       -0.001  -0.004   0.000  -0.005
 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        0.000   0.003   0.000   0.003
 76       -0.001  -0.005   0.000  -0.005
 77        0.001   0.004   0.000   0.004
 78       -0.002  -0.008   0.000  -0.010
 79        0.000   0.000   0.000   0.000
 80       -0.000  -0.000   0.000  -0.001
 81        0.006   0.098   0.000   0.104
 82       -0.006  -0.098   0.000  -0.104
 83        0.002   0.056   0.000   0.058
 84        0.000   0.001   0.000   0.001
 85        0.000   0.001   0.000   0.001
 86        0.000   0.002   0.000   0.002
 87        0.000   0.002   0.000   0.002
 88        0.000   0.001   0.000   0.001
 89        0.002   0.057   0.000   0.060
 90        0.000   0.001   0.000   0.001
 91        0.000   0.002   0.000   0.002
 92        0.005   0.098   0.000   0.103
 93        0.000   0.002   0.000   0.002
 94        0.000   0.002   0.000   0.002
 95       -0.002  -0.056   0.000  -0.059
 96       -0.000  -0.001   0.000  -0.001
 97       -0.000  -0.001   0.000  -0.001
 98       -0.000  -0.002   0.000  -0.002
 99       -0.000  -0.002   0.000  -0.002
100       -0.000  -0.001   0.000  -0.001
101       -0.002  -0.057   0.000  -0.059
102       -0.000  -0.001   0.000  -0.001
103       -0.000  -0.002   0.000  -0.002
104       -0.005  -0.098   0.000  -0.103
105       -0.000  -0.002   0.000  -0.002
106       -0.000  -0.002   0.000  -0.002
------------------------------------------------
tot        0.000   0.000  -0.000  -0.000
 
    FORLOC:  cpu time    0.1189: real time    0.1190
    FORNL :  cpu time   20.7618: real time   20.7646
    STRESS:  cpu time   27.2128: real time   27.2170
    FORCOR:  cpu time    0.6698: real time    0.6710
    OFIELD:  cpu time    0.0016: real time    0.0016

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

         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)   -5.45201

 E6    (eV) :    -3.7044
 E8    (eV) :    -1.7476
 % E8        : 32.05
    FORVDW:  cpu time    0.4381: real time    0.4383

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   268.83842   268.83842   268.83842
  Ewald   10464.03342 10559.65382 11180.32305  -149.42470    54.86091    65.06058
  Hartree 19692.80079 19737.50467 20300.93731   -75.53799    54.34486    67.15161
  E(xc)   -2118.26048 -2117.92522 -2117.81876    -0.47972    -0.05384    -0.08847
  Local  -35198.50493-35330.20624-36508.15676   212.80415  -110.00557  -133.61796
  n-local -1075.75893 -1077.07053 -1075.65826     1.88859     0.13523     0.21070
  augment   750.43941   749.15247   745.82103     1.67896     0.59611     0.85396
  Kinetic  7219.86075  7213.49904  7209.26841     9.06279     0.19783     0.51363
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -3.10726    -3.11151    -3.12035     0.00713    -0.00595    -0.00797
  -------------------------------------------------------------------------------------
  Total       0.34119     0.33493     0.43411    -0.00079     0.06957     0.07609
  in kB       0.12471     0.12242     0.15867    -0.00029     0.02543     0.02781
  external pressure =        0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     4383.47
      direct lattice vectors                 reciprocal lattice vectors
   -15.919144793 -0.063107977 -9.297936057    -0.031212130 -0.022074665 -0.053962136
   -15.844648262 -0.010547254  9.168985740    -0.031651091 -0.022384499  0.054342270
   -10.553206353 14.921749762 -0.000084841    -0.000154376  0.066907088 -0.000189809

  length of vectors
    18.435692785 18.306372915 18.276454259     0.066131687  0.066752825  0.066907535


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.333E+03 -.254E+03 0.553E+03   0.332E+03 0.253E+03 -.551E+03   0.748E+00 0.478E+00 -.185E+01
   -.125E+02 0.695E+03 -.177E+02   0.126E+02 -.693E+03 0.180E+02   -.129E+00 -.198E+01 -.310E+00
   0.649E+03 -.255E+03 -.796E+01   -.647E+03 0.254E+03 0.830E+01   -.212E+01 0.546E+00 -.341E+00
   0.351E+03 0.229E+03 -.552E+03   -.350E+03 -.229E+03 0.551E+03   -.704E+00 -.552E+00 0.184E+01
   -.652E+03 0.241E+03 0.184E+02   0.650E+03 -.241E+03 -.187E+02   0.191E+01 -.511E+00 0.307E+00
   0.224E+02 -.697E+03 0.853E+01   -.226E+02 0.694E+03 -.887E+01   0.205E+00 0.218E+01 0.340E+00
   -.287E+03 -.312E+03 -.497E+03   0.286E+03 0.307E+03 0.495E+03   0.124E+01 0.464E+01 0.192E+01
   0.388E+03 0.165E+03 0.499E+03   -.383E+03 -.165E+03 -.497E+03   -.477E+01 0.409E+00 -.196E+01
   0.164E+01 -.204E+00 -.913E+02   -.422E+01 -.171E+01 0.963E+02   0.257E+01 0.189E+01 -.495E+01
   -.123E+01 -.257E+01 0.926E+02   -.124E+01 0.924E+00 -.978E+02   0.248E+01 0.164E+01 0.511E+01
   -.530E+02 0.763E+02 -.863E-01   0.585E+02 -.786E+02 0.101E+00   -.543E+01 0.233E+01 -.143E-01
   0.545E+02 -.745E+02 0.612E-02   -.549E+02 0.804E+02 0.879E-02   0.375E+00 -.590E+01 -.144E-01
   -.271E+02 -.745E+02 0.474E+02   0.273E+02 0.804E+02 -.477E+02   -.189E+00 -.590E+01 0.310E+00
   0.265E+02 0.763E+02 -.457E+02   -.292E+02 -.787E+02 0.504E+02   0.270E+01 0.234E+01 -.470E+01
   -.795E+02 0.135E+01 -.457E+02   0.850E+02 -.330E+01 0.460E+02   -.555E+01 0.193E+01 -.388E+00
   0.807E+02 -.123E+01 0.453E+02   -.838E+02 -.512E+00 -.500E+02   0.314E+01 0.174E+01 0.470E+01
   0.265E+02 0.768E+02 0.440E+02   -.292E+02 -.792E+02 -.487E+02   0.275E+01 0.238E+01 0.465E+01
   -.250E+02 -.753E+02 -.473E+02   0.251E+02 0.812E+02 0.477E+02   -.682E-01 -.590E+01 -.342E+00
   -.798E+02 -.975E+00 0.467E+02   0.855E+02 -.808E+00 -.470E+02   -.562E+01 0.178E+01 0.297E+00
   0.802E+02 -.992E+00 -.457E+02   -.833E+02 -.775E+00 0.504E+02   0.309E+01 0.176E+01 -.472E+01
   -.465E+00 -.151E+01 0.914E+02   0.313E+01 0.329E+01 -.963E+02   -.265E+01 -.179E+01 0.495E+01
   0.285E+01 0.383E+00 -.926E+02   -.469E+00 0.140E+01 0.977E+02   -.237E+01 -.179E+01 -.511E+01
   -.542E+02 0.754E+02 0.170E+00   0.546E+02 -.813E+02 -.187E+00   -.379E+00 0.589E+01 0.148E-01
   0.521E+02 -.762E+02 -.101E-01   -.575E+02 0.785E+02 -.203E-02   0.544E+01 -.232E+01 0.127E-01
   0.793E+02 0.742E+00 -.474E+02   -.849E+02 0.105E+01 0.477E+02   0.563E+01 -.179E+01 -.307E+00
   -.808E+02 0.499E+00 0.456E+02   0.839E+02 0.127E+01 -.503E+02   -.310E+01 -.177E+01 0.470E+01
   0.253E+02 0.754E+02 0.456E+02   -.253E+02 -.812E+02 -.460E+02   0.290E-01 0.587E+01 0.387E+00
   -.257E+02 -.764E+02 -.454E+02   0.284E+02 0.788E+02 0.501E+02   -.269E+01 -.239E+01 -.469E+01
   -.812E+02 0.769E+00 -.442E+02   0.843E+02 0.102E+01 0.489E+02   -.316E+01 -.180E+01 -.465E+01
   0.794E+02 -.136E+01 0.472E+02   -.850E+02 0.327E+01 -.476E+02   0.558E+01 -.190E+01 0.337E+00
   0.275E+02 0.750E+02 -.467E+02   -.277E+02 -.809E+02 0.470E+02   0.198E+00 0.590E+01 -.296E+00
   -.258E+02 -.760E+02 0.456E+02   0.285E+02 0.783E+02 -.503E+02   -.269E+01 -.233E+01 0.471E+01
   -.989E+01 -.118E+02 -.202E+03   0.936E+01 0.112E+02 0.204E+03   0.521E+00 0.521E+00 -.173E+01
   -.165E+02 -.178E+02 0.203E+03   0.158E+02 0.175E+02 -.205E+03   0.673E+00 0.287E+00 0.186E+01
   -.102E+03 0.180E+03 0.137E+00   0.104E+03 -.181E+03 -.130E+00   -.165E+01 0.105E+01 -.511E-02
   0.133E+03 -.152E+03 0.159E+00   -.134E+03 0.154E+03 -.158E+00   0.434E+00 -.192E+01 0.123E-02
   -.663E+02 -.152E+03 0.117E+03   0.666E+02 0.154E+03 -.117E+03   -.219E+00 -.193E+01 0.376E+00
   0.513E+02 0.179E+03 -.874E+02   -.522E+02 -.180E+03 0.888E+02   0.816E+00 0.106E+01 -.142E+01
   -.169E+03 -.719E+01 -.113E+03   0.171E+03 0.665E+01 0.113E+03   -.173E+01 0.525E+00 -.449E+00
   0.183E+03 -.139E+02 0.875E+02   -.184E+03 0.136E+02 -.890E+02   0.127E+01 0.315E+00 0.151E+01
   0.509E+02 0.180E+03 0.827E+02   -.517E+02 -.181E+03 -.842E+02   0.838E+00 0.110E+01 0.144E+01
   -.616E+02 -.154E+03 -.118E+03   0.618E+02 0.156E+03 0.118E+03   -.190E+00 -.188E+01 -.398E+00
   -.169E+03 -.124E+02 0.115E+03   0.171E+03 0.119E+02 -.116E+03   -.188E+01 0.435E+00 0.366E+00
   0.183E+03 -.121E+02 -.879E+02   -.184E+03 0.117E+02 0.894E+02   0.127E+01 0.424E+00 -.144E+01
   0.142E+02 0.567E+01 0.202E+03   -.136E+02 -.535E+01 -.204E+03   -.662E+00 -.314E+00 0.173E+01
   0.224E+02 0.967E+01 -.203E+03   -.219E+02 -.913E+01 0.204E+03   -.490E+00 -.546E+00 -.186E+01
   -.135E+03 0.156E+03 0.311E+00   0.135E+03 -.158E+03 -.320E+00   -.440E+00 0.190E+01 0.920E-02
   0.989E+02 -.176E+03 -.152E+00   -.101E+03 0.177E+03 0.152E+00   0.167E+01 -.106E+01 -.317E-02
   0.166E+03 0.119E+02 -.117E+03   -.167E+03 -.115E+02 0.117E+03   0.189E+01 -.437E+00 -.377E+00
   -.186E+03 0.113E+02 0.871E+02   0.187E+03 -.109E+02 -.886E+02   -.127E+01 -.420E+00 0.142E+01
   0.636E+02 0.157E+03 0.112E+03   -.637E+02 -.159E+03 -.113E+03   0.885E-01 0.180E+01 0.445E+00
   -.474E+02 -.177E+03 -.878E+02   0.481E+02 0.178E+03 0.894E+02   -.720E+00 -.109E+01 -.151E+01
   -.186E+03 0.124E+02 -.832E+02   0.187E+03 -.120E+02 0.846E+02   -.131E+01 -.429E+00 -.144E+01
   0.166E+03 0.740E+01 0.117E+03   -.168E+03 -.694E+01 -.118E+03   0.184E+01 -.447E+00 0.389E+00
   0.679E+02 0.155E+03 -.115E+03   -.681E+02 -.157E+03 0.116E+03   0.217E+00 0.192E+01 -.367E+00
   -.493E+02 -.176E+03 0.877E+02   0.502E+02 0.177E+03 -.892E+02   -.818E+00 -.106E+01 0.144E+01
   -.221E+03 -.149E+03 -.616E+01   0.226E+03 0.153E+03 0.632E+01   -.447E+01 -.346E+01 -.156E+00
   -.709E+02 -.532E+02 -.183E+01   0.716E+02 0.537E+02 0.185E+01   -.650E+00 -.498E+00 -.276E-01
   0.219E+03 0.160E+03 0.129E+01   -.223E+03 -.163E+03 -.132E+01   0.458E+01 0.333E+01 0.303E-01
   0.715E+02 0.552E+02 0.496E+00   -.721E+02 -.557E+02 -.504E+00   0.637E+00 0.464E+00 0.629E-02
   -.109E+03 0.160E+03 0.190E+03   0.111E+03 -.163E+03 -.194E+03   -.225E+01 0.333E+01 0.401E+01
   -.354E+02 0.549E+02 0.635E+02   0.357E+02 -.553E+02 -.641E+02   -.312E+00 0.467E+00 0.572E+00
   0.106E+03 -.147E+03 -.195E+03   -.108E+03 0.150E+03 0.199E+03   0.213E+01 -.347E+01 -.394E+01
   0.329E+02 -.491E+02 -.639E+02   -.332E+02 0.496E+02 0.645E+02   0.313E+00 -.509E+00 -.574E+00
   -.107E+03 0.152E+03 -.194E+03   0.110E+03 -.155E+03 0.198E+03   -.230E+01 0.329E+01 -.395E+01
   -.331E+02 0.520E+02 -.669E+02   0.335E+02 -.525E+02 0.675E+02   -.358E+00 0.509E+00 -.630E+00
   0.109E+03 -.155E+03 0.190E+03   -.112E+03 0.159E+03 -.194E+03   0.230E+01 -.324E+01 0.401E+01
   0.356E+02 -.520E+02 0.630E+02   -.359E+02 0.524E+02 -.635E+02   0.317E+00 -.428E+00 0.545E+00
   0.214E+03 0.159E+03 0.628E+01   -.219E+03 -.162E+03 -.645E+01   0.475E+01 0.306E+01 0.164E+00
   0.738E+02 0.494E+02 0.209E+01   -.744E+02 -.498E+02 -.212E+01   0.683E+00 0.450E+00 0.317E-01
   -.224E+03 -.153E+03 -.124E+01   0.228E+03 0.156E+03 0.126E+01   -.466E+01 -.321E+01 -.237E-01
   -.757E+02 -.490E+02 -.306E+00   0.763E+02 0.494E+02 0.314E+00   -.652E+00 -.449E+00 -.620E-02
   -.114E+03 0.156E+03 -.190E+03   0.117E+03 -.159E+03 0.194E+03   -.239E+01 0.322E+01 -.401E+01
   -.399E+02 0.517E+02 -.638E+02   0.402E+02 -.521E+02 0.643E+02   -.335E+00 0.450E+00 -.574E+00
   0.103E+03 -.148E+03 0.195E+03   -.106E+03 0.152E+03 -.199E+03   0.258E+01 -.317E+01 0.393E+01
   0.355E+02 -.472E+02 0.637E+02   -.359E+02 0.477E+02 -.643E+02   0.373E+00 -.464E+00 0.577E+00
   -.107E+03 0.152E+03 0.193E+03   0.109E+03 -.155E+03 -.197E+03   -.234E+01 0.329E+01 0.394E+01
   -.378E+02 0.494E+02 0.663E+02   0.382E+02 -.499E+02 -.669E+02   -.361E+00 0.518E+00 0.623E+00
   0.110E+03 -.155E+03 -.190E+03   -.113E+03 0.158E+03 0.194E+03   0.229E+01 -.325E+01 -.401E+01
   0.372E+02 -.507E+02 -.633E+02   -.375E+02 0.512E+02 0.638E+02   0.296E+00 -.438E+00 -.547E+00
   -.241E+02 -.396E+02 -.424E+02   0.248E+02 0.403E+02 0.436E+02   -.667E+00 -.730E+00 -.120E+01
   0.452E+02 0.895E+01 0.430E+02   -.461E+02 -.933E+01 -.442E+02   0.921E+00 0.385E+00 0.120E+01
   -.350E+03 -.108E+03 -.303E+03   0.348E+03 0.939E+02 0.341E+03   0.130E+01 0.144E+02 -.384E+02
   -.285E+03 -.269E+03 0.325E+03   0.277E+03 0.272E+03 -.367E+03   0.786E+01 -.287E+01 0.414E+02
   0.120E+03 0.488E+03 0.239E+00   -.909E+02 -.518E+03 -.223E+00   -.293E+02 0.298E+02 -.101E-01
   0.497E+03 -.396E+02 0.402E+01   -.516E+03 0.766E+02 -.422E+01   0.189E+02 -.370E+02 0.199E+00
   -.249E+03 -.397E+02 0.431E+03   0.258E+03 0.768E+02 -.447E+03   -.942E+01 -.371E+02 0.164E+02
   -.630E+02 0.488E+03 0.103E+03   0.485E+02 -.518E+03 -.780E+02   0.145E+02 0.298E+02 -.253E+02
   -.898E+02 -.112E+03 -.456E+03   0.124E+03 0.986E+02 0.474E+03   -.342E+02 0.138E+02 -.184E+02
   0.424E+03 -.259E+03 -.869E+02   -.455E+03 0.261E+03 0.596E+02   0.318E+02 -.216E+01 0.274E+02
   -.631E+02 0.484E+03 -.116E+03   0.490E+02 -.514E+03 0.915E+02   0.141E+02 0.306E+02 0.248E+02
   -.234E+03 -.615E+02 -.421E+03   0.242E+03 0.990E+02 0.437E+03   -.848E+01 -.375E+02 -.156E+02
   -.122E+03 -.218E+03 0.430E+03   0.160E+03 0.214E+03 -.447E+03   -.381E+02 0.400E+01 0.163E+02
   0.431E+03 -.221E+03 0.109E+03   -.464E+03 0.217E+03 -.838E+02   0.330E+02 0.360E+01 -.249E+02
   0.217E+03 0.295E+03 0.303E+03   -.203E+03 -.299E+03 -.341E+03   -.142E+02 0.380E+01 0.384E+02
   0.350E+03 0.178E+03 -.325E+03   -.350E+03 -.169E+03 0.366E+03   0.227E+00 -.851E+01 -.414E+02
   -.500E+03 0.491E+02 -.218E+00   0.518E+03 -.867E+02 0.198E+00   -.183E+02 0.376E+02 0.135E-01
   -.128E+03 -.482E+03 -.478E+01   0.995E+02 0.512E+03 0.505E+01   0.286E+02 -.302E+02 -.266E+00
   0.121E+03 0.222E+03 -.431E+03   -.159E+03 -.219E+03 0.447E+03   0.381E+02 -.338E+01 -.164E+02
   -.439E+03 0.221E+03 -.104E+03   0.472E+03 -.218E+03 0.788E+02   -.330E+02 -.380E+01 0.253E+02
   0.137E+03 0.475E+02 0.455E+03   -.136E+03 -.843E+02 -.473E+03   -.145E+01 0.368E+02 0.183E+02
   0.100E+03 -.486E+03 0.882E+02   -.912E+02 0.517E+03 -.609E+02   -.886E+01 -.307E+02 -.273E+02
   -.436E+03 0.219E+03 0.117E+03   0.470E+03 -.216E+03 -.922E+02   -.336E+02 -.334E+01 -.247E+02
   0.136E+03 0.201E+03 0.420E+03   -.174E+03 -.196E+03 -.436E+03   0.382E+02 -.434E+01 0.155E+02
   0.245E+03 0.423E+02 -.431E+03   -.254E+03 -.796E+02 0.447E+03   0.890E+01 0.373E+02 -.163E+02
   0.655E+02 -.479E+03 -.109E+03   -.511E+02 0.509E+03 0.837E+02   -.143E+02 -.300E+02 0.249E+02
 -----------------------------------------------------------------------------------------------
   0.107E+02 -.151E+02 0.932E-01   -.136E-11 0.114E-12 -.171E-12   -.107E+02 0.151E+02 -.929E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -9.65307      4.38701     -1.62003        -0.000165      0.002836     -0.002973
    -10.57266      1.81918     -0.00855         0.002400      0.002104      0.005387
    -12.43247      4.38548     -0.02261        -0.001965     -0.001168      0.000042
    -32.68266     10.48773      1.48769        -0.000708      0.001462      0.001740
    -29.95327     10.50153     -0.12142        -0.002711     -0.002407     -0.005914
    -31.75200     13.10898     -0.10711         0.002650      0.003497     -0.001942
     -9.64415      4.43770      1.61646        -0.008169      0.013567     -0.004308
    -32.73167     10.49610     -1.74703        -0.007019      0.013689      0.001668
    -22.21958      6.57854     -7.18517        -0.009442     -0.022146     -0.002118
    -22.07214      6.72534      6.98478         0.001036     -0.015725      0.000412
    -24.16833     13.85272     -0.05961         0.010797      0.009722      0.000267
    -16.09481      2.43985     -0.05862         0.009978      0.012710      0.000519
    -23.69857      2.44473      4.35344        -0.003723      0.012780      0.011122
    -19.64319     13.86324     -2.67365        -0.005020      0.009192      0.014433
    -26.82985      6.58602     -4.51181        -0.002955     -0.020894     -0.011923
    -14.63354      6.73182      2.63812        -0.000468     -0.006474     -0.008616
    -19.58813     13.91833      2.64542         0.009367      0.006624     -0.002664
    -23.76218      2.46931     -4.52039        -0.007124      0.014824     -0.008530
    -26.71463      6.70619      4.32696         0.002082     -0.006627      0.006016
    -14.59405      6.72288     -2.70077         0.002169     -0.008832      0.007630
    -20.00372      8.13981      7.04945         0.022336      0.001639      0.001492
    -20.19365      8.05272     -7.12058         0.011783     -0.004504     -0.002334
    -26.21684     12.40574     -0.07168        -0.012609     -0.006499     -0.001582
    -18.14258      0.99327     -0.06980        -0.013582     -0.004372      0.000525
    -15.61690      8.15937     -4.48481        -0.012562      0.007352     -0.009048
    -27.73689      8.14307      2.54249        -0.007344      0.008435     -0.012894
    -18.48722     12.49445      4.38939         0.021534     -0.003388      0.010488
    -22.68780      1.04667     -2.76089         0.006102     -0.003325      0.009826
    -27.80489      8.09683     -2.76704        -0.009400     -0.002917      0.004157
    -15.61795      8.21459      4.40088        -0.012324      0.013500      0.008747
    -18.62831     12.42057     -4.45787         0.005400     -0.004687     -0.004940
    -22.68472      1.00157      2.56994         0.004159     -0.006723     -0.004101
    -21.74885      6.91976     -8.10599        -0.000407     -0.013414      0.003057
    -21.62681      7.02183      7.93320         0.003839     -0.009969     -0.007195
    -25.16396     14.29394     -0.06217         0.006989     -0.005211      0.002091
    -16.01208      1.35434     -0.06133        -0.006106      0.013507      0.001875
    -23.74026      1.35906      4.42214        -0.000942      0.011141      0.000895
    -19.14750     14.30620     -3.53606        -0.004200     -0.010210      0.009168
    -27.85839      6.93585     -4.59091         0.004755     -0.013183     -0.003388
    -14.04311      7.04622      3.49708        -0.007747     -0.008259     -0.003569
    -19.08348     14.36975      3.49859        -0.002014      0.008351     -0.007930
    -23.78068      1.38329     -4.59386        -0.003270      0.018568     -0.006225
    -27.75306      7.02724      4.39370         0.015919     -0.001715     -0.004604
    -14.01305      7.04074     -3.56508        -0.006964     -0.002448      0.016605
    -20.48369      7.81128      7.97013         0.015783     -0.002547      0.000735
    -20.62219      7.73244     -8.06907         0.010789     -0.008384      0.010514
    -26.29990     13.49160     -0.06896         0.002149     -0.012082      0.000843
    -17.14699      0.55275     -0.06745        -0.008781      0.007636     -0.003231
    -14.57941      7.83689     -4.55303        -0.010077      0.001675      0.000675
    -28.31956      7.82375      3.40520         0.013487     -0.001366     -0.009190
    -18.47390     13.58080      4.46846         0.011874     -0.010691      0.002052
    -23.18229      0.59481     -3.61911         0.011834      0.004324      0.003526
    -28.39908      7.77263     -3.62030        -0.002628      0.000545      0.010873
    -14.58752      7.87106      4.47350        -0.012835      0.005988     -0.002126
    -18.58502     13.50663     -4.52441        -0.004415     -0.014140      0.003399
    -23.17841      0.55974      3.43423         0.009239      0.007615     -0.017262
     -7.56491      5.69721     -0.09339        -0.007002     -0.012389      0.002256
     -6.37157      6.59122     -0.04100        -0.004505     -0.008823     -0.002568
    -13.52105      1.63808     -0.04861        -0.004819     -0.002865      0.002276
    -14.73756      0.76912     -0.05799         0.011120      0.004361     -0.001690
     -9.12482      1.64579     -2.57929         0.001040      0.003036      0.006614
     -8.52782      0.78116     -3.64151         0.000221      0.003635      0.008581
    -12.15631      5.69382      2.56400        -0.001083     -0.004399      0.003701
    -12.71860      6.59722      3.61156         0.002157     -0.010058      0.003592
     -9.12247      1.69298      2.54409         0.005982      0.011111      0.009002
     -8.49583      0.84686      3.60631        -0.000676      0.016297     -0.009537
    -12.06481      5.78091     -2.60869        -0.010284      0.006039     -0.000760
    -12.67475      6.63602     -3.67148         0.003635      0.002638     -0.002416
    -34.61164      8.95484     -0.04126         0.009234     -0.004126     -0.003794
    -35.85305      8.12861     -0.09473         0.010424      0.003589      0.003999
    -28.79957     13.22116     -0.07981         0.006682     -0.000805     -0.002593
    -27.57427     14.07775     -0.07158        -0.008551     -0.011269      0.001830
    -30.27484      9.07675      2.44818        -0.000312     -0.000307     -0.007176
    -29.65860      8.22622      3.51071        -0.002462      0.001984     -0.011880
    -33.08309     13.28680     -2.69071         0.005338     -0.005461     -0.003715
    -33.75200     14.11823     -3.73527         0.006351     -0.005762     -0.000151
    -30.31666      9.08342     -2.66788        -0.013775     -0.000028     -0.002608
    -29.72928      8.20657     -3.72739        -0.019408      0.011333      0.004391
    -33.19261     13.22538      2.47768        -0.002052      0.011416      0.002791
    -33.79564     14.08483      3.54077        -0.004499      0.001041      0.000855
    -10.55823      3.79090      0.01985        -0.003325      0.003572     -0.002637
    -31.81739     11.14403     -0.15099        -0.001059      0.005568      0.002814
     -7.95290      5.16465      1.00203         0.005860     -0.004897      0.006093
     -8.10697      5.52291     -1.23708        -0.005839     -0.006202     -0.025620
    -12.38655      1.05348     -0.04156         0.021416     -0.003980      0.005861
    -13.71584      2.89976     -0.04832         0.002716      0.017335     -0.000136
     -9.02539      2.90755     -2.74389         0.000682      0.018427      0.001454
     -9.68446      1.05899     -1.59332        -0.005549     -0.003220      0.021296
    -11.00860      5.17507      2.78211        -0.005017     -0.005580      0.004111
    -12.87184      5.50327      1.52246        -0.017578     -0.004368     -0.014815
     -9.67824      1.08399      1.56976        -0.008601     -0.007708     -0.014835
     -9.04415      2.95831      2.69736         0.002440      0.003340      0.001540
    -10.84384      5.44658     -2.76821         0.015767     -0.001997      0.003771
    -12.81414      5.45485     -1.62802        -0.007255     -0.002987      0.017306
    -33.97685      9.13862     -1.13548         0.002470     -0.002504     -0.002406
    -34.26992      9.41125      1.10218         0.007856      0.002172      0.018686
    -28.62706     11.95654     -0.08717        -0.004052     -0.019267     -0.007159
    -29.92399     13.82565     -0.07873        -0.018736      0.002778     -0.000411
    -31.49826      9.40155      2.61146        -0.020684      0.006390     -0.001832
    -29.53433      9.41033      1.46331         0.004830      0.004074     -0.018063
    -32.97997     12.03127     -2.90804         0.008175     -0.001272     -0.003885
    -32.65737     13.89802     -1.65245         0.008620      0.016287      0.016442
    -29.55535      9.41031     -1.69697         0.009515      0.004377      0.015144
    -31.53633      9.42967     -2.82015        -0.007790      0.001338     -0.005794
    -33.28355     11.96275      2.63716        -0.003414     -0.015127     -0.004498
    -32.63614     13.82382      1.49700         0.005018      0.004283     -0.015598
 -----------------------------------------------------------------------------------
    total drift:                                0.003395     -0.004151      0.000300


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -729.99117108 eV

  energy  without entropy=     -729.99117108  energy(sigma->0) =     -729.99117108
 


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


    POTLOK:  cpu time    0.7540: real time    0.7541


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


 stress matrix after NEB project (eV)
      0.34119     -0.00079      0.07609
     -0.00079      0.33493      0.06957
      0.07609      0.06957      0.43411
  FORCES: max atom, RMS     0.026999    0.014859
  FORCE total and by dimension    0.152978    0.025620
  Stress total and by dimension    0.662042    0.434109
 writing wavefunctions
     LOOP+:  cpu time  765.3427: real time  765.5548
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.430   0.474   9.900  10.805
  2        0.426   0.465   9.898  10.790
  3        0.429   0.471   9.900  10.800
  4        0.430   0.474   9.900  10.805
  5        0.426   0.465   9.899  10.790
  6        0.429   0.471   9.900  10.800
  7        0.356   0.444   8.199   9.000
  8        0.356   0.444   8.199   8.999
  9        0.642   0.047   0.000   0.689
 10        0.641   0.047   0.000   0.689
 11        0.642   0.047   0.000   0.689
 12        0.642   0.047   0.000   0.689
 13        0.642   0.047   0.000   0.689
 14        0.642   0.047   0.000   0.689
 15        0.642   0.047   0.000   0.689
 16        0.642   0.047   0.000   0.689
 17        0.641   0.047   0.000   0.688
 18        0.642   0.047   0.000   0.689
 19        0.642   0.047   0.000   0.689
 20        0.642   0.047   0.000   0.689
 21        0.642   0.047   0.000   0.689
 22        0.641   0.047   0.000   0.689
 23        0.642   0.047   0.000   0.689
 24        0.642   0.047   0.000   0.689
 25        0.642   0.047   0.000   0.689
 26        0.642   0.047   0.000   0.689
 27        0.642   0.047   0.000   0.689
 28        0.642   0.047   0.000   0.689
 29        0.641   0.047   0.000   0.688
 30        0.642   0.047   0.000   0.689
 31        0.642   0.047   0.000   0.689
 32        0.642   0.047   0.000   0.689
 33        0.872   1.771   0.000   2.642
 34        0.872   1.770   0.000   2.642
 35        0.872   1.770   0.000   2.642
 36        0.872   1.771   0.000   2.644
 37        0.872   1.771   0.000   2.643
 38        0.872   1.771   0.000   2.643
 39        0.871   1.769   0.000   2.640
 40        0.872   1.771   0.000   2.643
 41        0.871   1.769   0.000   2.641
 42        0.872   1.772   0.000   2.644
 43        0.872   1.771   0.000   2.643
 44        0.872   1.771   0.000   2.644
 45        0.872   1.771   0.000   2.642
 46        0.872   1.771   0.000   2.642
 47        0.872   1.770   0.000   2.642
 48        0.872   1.771   0.000   2.644
 49        0.872   1.771   0.000   2.643
 50        0.872   1.771   0.000   2.643
 51        0.871   1.769   0.000   2.640
 52        0.872   1.771   0.000   2.643
 53        0.871   1.770   0.000   2.641
 54        0.872   1.772   0.000   2.644
 55        0.872   1.771   0.000   2.643
 56        0.872   1.771   0.000   2.644
 57        0.863   1.696   0.000   2.559
 58        0.867   1.773   0.000   2.640
 59        0.863   1.693   0.000   2.556
 60        0.867   1.772   0.000   2.640
 61        0.863   1.694   0.000   2.557
 62        0.867   1.773   0.000   2.640
 63        0.862   1.695   0.000   2.557
 64        0.867   1.772   0.000   2.639
 65        0.862   1.697   0.000   2.559
 66        0.867   1.770   0.000   2.637
 67        0.863   1.694   0.000   2.557
 68        0.868   1.773   0.000   2.641
 69        0.863   1.696   0.000   2.558
 70        0.867   1.773   0.000   2.640
 71        0.863   1.693   0.000   2.556
 72        0.867   1.772   0.000   2.640
 73        0.863   1.694   0.000   2.557
 74        0.867   1.773   0.000   2.641
 75        0.862   1.695   0.000   2.557
 76        0.867   1.772   0.000   2.639
 77        0.862   1.697   0.000   2.559
 78        0.867   1.771   0.000   2.637
 79        0.863   1.694   0.000   2.557
 80        0.868   1.773   0.000   2.641
 81        1.547   3.461   0.000   5.008
 82        1.547   3.461   0.000   5.008
 83        1.568   3.567   0.000   5.135
 84        1.568   3.573   0.000   5.141
 85        1.567   3.574   0.000   5.142
 86        1.567   3.576   0.000   5.143
 87        1.567   3.577   0.000   5.144
 88        1.567   3.574   0.000   5.141
 89        1.568   3.566   0.000   5.134
 90        1.568   3.574   0.000   5.141
 91        1.566   3.577   0.000   5.143
 92        1.570   3.561   0.000   5.131
 93        1.567   3.577   0.000   5.144
 94        1.567   3.576   0.000   5.143
 95        1.568   3.567   0.000   5.135
 96        1.568   3.573   0.000   5.141
 97        1.567   3.574   0.000   5.141
 98        1.567   3.576   0.000   5.143
 99        1.567   3.577   0.000   5.144
100        1.567   3.574   0.000   5.141
101        1.568   3.566   0.000   5.134
102        1.568   3.574   0.000   5.141
103        1.567   3.577   0.000   5.143
104        1.570   3.561   0.000   5.131
105        1.567   3.577   0.000   5.144
106        1.567   3.576   0.000   5.143
------------------------------------------------
tot      101.081 181.609  75.796 358.486
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000   0.000   0.004   0.004
  2       -0.000   0.001   0.004   0.004
  3       -0.000   0.000   0.004   0.004
  4        0.000  -0.000  -0.004  -0.004
  5        0.000  -0.001  -0.004  -0.004
  6        0.000  -0.000  -0.004  -0.004
  7        0.004   0.035   1.497   1.536
  8       -0.004  -0.035  -1.497  -1.536
  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  -0.000   0.000  -0.000
 35       -0.000  -0.000   0.000  -0.000
 36       -0.000  -0.000   0.000  -0.000
 37       -0.000  -0.000   0.000  -0.000
 38       -0.000  -0.000   0.000  -0.000
 39       -0.000  -0.002   0.000  -0.002
 40        0.000  -0.000   0.000  -0.000
 41        0.000  -0.000   0.000   0.000
 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   0.001   0.000   0.001
 46       -0.000   0.000   0.000   0.000
 47        0.000   0.000   0.000   0.000
 48        0.000   0.000   0.000   0.000
 49        0.000   0.000   0.000   0.000
 50        0.000   0.000   0.000   0.000
 51        0.000   0.002   0.000   0.002
 52       -0.000   0.000   0.000   0.000
 53       -0.000   0.000   0.000  -0.000
 54        0.000   0.002   0.000   0.002
 55        0.000   0.000   0.000   0.000
 56        0.000   0.000   0.000   0.000
 57       -0.000  -0.002   0.000  -0.003
 58        0.001   0.004   0.000   0.005
 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       -0.000  -0.003   0.000  -0.003
 64        0.001   0.005   0.000   0.006
 65       -0.001  -0.004   0.000  -0.004
 66        0.002   0.008   0.000   0.010
 67       -0.000  -0.000   0.000  -0.000
 68        0.000   0.000   0.000   0.001
 69        0.000   0.003   0.000   0.003
 70       -0.001  -0.004   0.000  -0.005
 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        0.000   0.003   0.000   0.003
 76       -0.001  -0.005   0.000  -0.005
 77        0.001   0.004   0.000   0.004
 78       -0.002  -0.008   0.000  -0.010
 79        0.000   0.000   0.000   0.000
 80       -0.000  -0.000   0.000  -0.001
 81        0.006   0.098   0.000   0.104
 82       -0.006  -0.098   0.000  -0.104
 83        0.002   0.056   0.000   0.058
 84        0.000   0.001   0.000   0.001
 85        0.000   0.001   0.000   0.001
 86        0.000   0.002   0.000   0.002
 87        0.000   0.002   0.000   0.002
 88        0.000   0.001   0.000   0.001
 89        0.002   0.057   0.000   0.060
 90        0.000   0.001   0.000   0.001
 91        0.000   0.002   0.000   0.002
 92        0.005   0.098   0.000   0.103
 93        0.000   0.002   0.000   0.002
 94        0.000   0.002   0.000   0.002
 95       -0.002  -0.056   0.000  -0.059
 96       -0.000  -0.001   0.000  -0.001
 97       -0.000  -0.001   0.000  -0.001
 98       -0.000  -0.002   0.000  -0.002
 99       -0.000  -0.002   0.000  -0.002
100       -0.000  -0.001   0.000  -0.001
101       -0.002  -0.057   0.000  -0.059
102       -0.000  -0.001   0.000  -0.001
103       -0.000  -0.002   0.000  -0.002
104       -0.005  -0.098   0.000  -0.103
105       -0.000  -0.002   0.000  -0.002
106       -0.000  -0.002   0.000  -0.002
------------------------------------------------
tot        0.000   0.000  -0.000  -0.000
 

 total amount of memory used by VASP on root node   279754. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      54088. kBytes
   fftplans  :      15960. kBytes
   grid      :      46623. kBytes
   one-center:        342. kBytes
   wavefun   :     132741. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      885.261
                            User time (sec):      881.895
                          System time (sec):        3.365
                         Elapsed time (sec):      887.174
  
                   Maximum memory used (kb):      478708.
                   Average memory used (kb):           0.
  
                          Minor page faults:       283687
                          Major page faults:            8
                 Voluntary context switches:         7670
