 vasp.5.4.1 05Feb16 (build Feb 21 2018 19:02:46) complex                        
  
 executed on             LinuxIFC date 2018.09.02  00:42:23
 running on  180 total cores
 distrk:  each k-point on  180 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  18 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  0.290  0.122  0.298-  82 1.96  94 1.96  85 1.98  88 1.98
   2  0.292  0.294  0.122-  82 1.94  92 1.95  86 1.96  89 1.96
   3  0.290  0.292  0.298-  91 1.96  82 1.96  95 1.97  87 2.00
   4  0.709  0.879  0.709-  97 1.96 106 1.97 100 1.97  83 1.97
   5  0.711  0.705  0.709- 104 1.96  98 1.97 101 1.98  83 1.98
   6  0.708  0.704  0.885- 103 1.96  99 1.96 107 1.97  83 1.97
   7  0.114  0.289  0.314- 108 1.83  84 1.93  90 1.93  93 1.94  82 2.00
   8  0.886  0.703  0.712- 105 1.94  83 1.95  96 1.96 102 1.96
   9  0.934  0.166  0.427-  34 1.09
  10  0.163  0.930  0.434-  35 1.09
  11  0.451  0.453  0.932-  36 1.09
  12  0.450  0.452  0.167-  37 1.09
  13  0.448  0.932  0.169-  38 1.09
  14  0.452  0.165  0.933-  39 1.09
  15  0.935  0.474  0.430-  40 1.09
  16  0.167  0.466  0.441-  41 1.09
  17  0.157  0.437  0.949-  42 1.09
  18  0.924  0.451  0.182-  43 1.09
  19  0.453  0.930  0.453-  44 1.09
  20  0.453  0.164  0.454-  45 1.09
  21  0.065  0.835  0.532-  46 1.09
  22  0.836  0.071  0.528-  47 1.09
  23  0.548  0.549  0.835-  48 1.09
  24  0.547  0.549  0.071-  49 1.09
  25  0.550  0.067  0.550-  50 1.09
  26  0.551  0.833  0.549-  51 1.09
  27  0.062  0.529  0.851-  52 1.09
  28  0.829  0.544  0.084-  53 1.09
  29  0.840  0.561  0.536-  54 1.09
  30  0.071  0.553  0.546-  55 1.09
  31  0.549  0.068  0.837-  56 1.09
  32  0.546  0.834  0.073-  57 1.09
  33  0.117  0.180  0.453- 108 0.98
  34  0.962  0.094  0.450-   9 1.09  47 1.39  59 1.40
  35  0.091  0.960  0.454-  10 1.09  46 1.39  59 1.41
  36  0.472  0.474  0.961-  11 1.09  48 1.39  61 1.40
  37  0.472  0.474  0.095-  12 1.09  49 1.39  61 1.40
  38  0.471  0.961  0.096-  13 1.09  57 1.39  63 1.40
  39  0.473  0.093  0.963-  14 1.09  56 1.39  63 1.40
  40  0.965  0.492  0.455-  15 1.09  54 1.39  65 1.40
  41  0.095  0.488  0.462-  16 1.09  55 1.39  65 1.41
  42  0.085  0.460  0.978-  17 1.09  52 1.39  67 1.41
  43  0.954  0.468  0.110-  18 1.09  53 1.39  67 1.40
  44  0.475  0.959  0.475-  19 1.09  51 1.39  69 1.40
  45  0.475  0.091  0.475-  20 1.09  50 1.39  69 1.40
  46  0.037  0.907  0.509-  21 1.09  35 1.39  71 1.40
  47  0.908  0.041  0.506-  22 1.09  34 1.39  71 1.40
  48  0.526  0.527  0.908-  23 1.09  36 1.39  73 1.40
  49  0.525  0.527  0.042-  24 1.09  37 1.39  73 1.40
  50  0.529  0.038  0.528-  25 1.09  45 1.39  75 1.40
  51  0.529  0.905  0.528-  26 1.09  44 1.39  75 1.40
  52  0.032  0.512  0.924-  27 1.09  42 1.39  77 1.40
  53  0.901  0.520  0.055-  28 1.09  43 1.39  77 1.41
  54  0.911  0.540  0.514-  29 1.09  40 1.39  79 1.40
  55  0.042  0.536  0.520-  30 1.09  41 1.39  79 1.40
  56  0.527  0.039  0.910-  31 1.09  39 1.39  81 1.40
  57  0.525  0.907  0.043-  32 1.09  38 1.39  81 1.40
  58  0.114  0.109  0.371-  85 1.27  84 1.29  59 1.50
  59  0.054  0.053  0.424-  34 1.40  35 1.41  58 1.50
  60  0.388  0.389  0.112-  87 1.27  86 1.28  61 1.50
  61  0.445  0.447  0.055-  37 1.40  36 1.40  60 1.50
  62  0.387  0.112  0.113-  88 1.28  89 1.28  63 1.50
  63  0.445  0.054  0.056-  39 1.40  38 1.40  62 1.50
  64  0.117  0.409  0.369-  91 1.27  90 1.29  65 1.50
  65  0.057  0.465  0.429-  40 1.40  41 1.41  64 1.50
  66  0.106  0.382  0.128-  92 1.27  93 1.28  67 1.51
  67  0.046  0.438  0.072-  43 1.40  42 1.41  66 1.51
  68  0.388  0.110  0.392-  95 1.28  94 1.28  69 1.50
  69  0.447  0.052  0.448-  45 1.40  44 1.40  68 1.50
  70  0.886  0.891  0.599-  97 1.28  96 1.28  71 1.50
  71  0.945  0.947  0.536-  46 1.40  47 1.40  70 1.50
  72  0.612  0.611  0.891-  99 1.28  98 1.28  73 1.50
  73  0.553  0.554  0.948-  48 1.40  49 1.40  72 1.50
  74  0.613  0.887  0.613- 100 1.28 101 1.28  75 1.50
  75  0.556  0.944  0.555-  51 1.40  50 1.40  74 1.50
  76  0.883  0.599  0.903- 103 1.28 102 1.28  77 1.50
  77  0.940  0.543  0.961-  52 1.40  53 1.41  76 1.50
  78  0.892  0.614  0.611- 104 1.28 105 1.28  79 1.50
  79  0.950  0.562  0.547-  55 1.40  54 1.40  78 1.50
  80  0.612  0.888  0.892- 107 1.28 106 1.28  81 1.50
  81  0.553  0.946  0.949-  56 1.40  57 1.40  80 1.50
  82  0.244  0.253  0.252-   2 1.94   1 1.96   3 1.96   7 2.00
  83  0.757  0.747  0.754-   8 1.95   6 1.97   4 1.97   5 1.98
  84  0.078  0.194  0.339-  58 1.29   7 1.93
  85  0.196  0.068  0.362-  58 1.27   1 1.98
  86  0.364  0.369  0.071-  60 1.28   2 1.96
  87  0.368  0.363  0.197-  60 1.27   3 2.00
  88  0.366  0.073  0.198-  62 1.28   1 1.98
  89  0.365  0.197  0.072-  62 1.28   2 1.96
  90  0.082  0.399  0.331-  64 1.29   7 1.93
  91  0.198  0.377  0.361-  64 1.27   3 1.96
  92  0.188  0.364  0.083-  66 1.27   2 1.95
  93  0.070  0.359  0.213-  66 1.28   7 1.94
  94  0.364  0.070  0.371-  68 1.28   1 1.96
  95  0.367  0.194  0.368-  68 1.28   3 1.97
  96  0.922  0.806  0.618-  70 1.28   8 1.96
  97  0.803  0.932  0.629-  70 1.28   4 1.96
  98  0.636  0.632  0.806-  72 1.28   5 1.97
  99  0.632  0.634  0.932-  72 1.28   6 1.96
 100  0.634  0.927  0.637-  74 1.28   4 1.97
 101  0.637  0.803  0.635-  74 1.28   5 1.98
 102  0.920  0.615  0.819-  76 1.28   8 1.96
 103  0.800  0.628  0.942-  76 1.28   6 1.96
 104  0.808  0.636  0.632-  78 1.28   5 1.96
 105  0.930  0.633  0.638-  78 1.28   8 1.94
 106  0.636  0.927  0.808-  80 1.28   4 1.97
 107  0.634  0.803  0.933-  80 1.28   6 1.97
 108  0.136  0.232  0.420-  33 0.98   7 1.83
 

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
  0.013561  0.007994  0.005648      2.000000
 -0.013561  0.023435  0.016573      2.000000
  0.013561 -0.023435  0.016881      2.000000
 -0.013561 -0.007994  0.027806      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      4   k-points in BZ     NKDIM =      4   number of bands    NBANDS=    300
   number of dos      NEDOS =    301   number of ions     NIONS =    108
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  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  25  48  27
 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 =     471.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

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

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

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

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      40.59       273.90
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.778291  1.470757  8.241551  0.605737
  Thomas-Fermi vector in A             =   1.881156
 
 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           64
 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 :     4383.48
      direct lattice vectors                 reciprocal lattice vectors
    18.435700000  0.000000000  0.000000000     0.054242584 -0.030882736 -0.021849487
     9.057517219 15.908666280  0.000000000     0.000000000  0.062858821 -0.022465395
     9.061650177  5.341629912 14.946034196     0.000000000  0.000000000  0.066907381

  length of vectors
    18.435700000 18.306400001 18.276500000     0.066131697  0.066752717  0.066907381


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     4383.48
      direct lattice vectors                 reciprocal lattice vectors
    18.435700000  0.000000000  0.000000000     0.054242584 -0.030882736 -0.021849487
     9.057517219 15.908666280  0.000000000     0.000000000  0.062858821 -0.022465395
     9.061650177  5.341629912 14.946034196     0.000000000  0.000000000  0.066907381

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.01356065  0.00799402  0.00564812       0.250
  -0.01356065  0.02343539  0.01657287       0.250
   0.01356065 -0.02343539  0.01688082       0.250
  -0.01356065 -0.00799402  0.02780557       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) 
   0.29006448  0.12207655  0.29760671
   0.29167076  0.29403364  0.12228796
   0.29020436  0.29204680  0.29835741
   0.70915495  0.87884738  0.70874252
   0.71117614  0.70548986  0.70906769
   0.70832737  0.70407984  0.88516591
   0.11356195  0.28921834  0.31392140
   0.88617843  0.70290208  0.71218625
   0.93396847  0.16606251  0.42673059
   0.16307906  0.92952550  0.43356786
   0.45092743  0.45290591  0.93153607
   0.44964363  0.45235616  0.16742769
   0.44840161  0.93183546  0.16884747
   0.45163401  0.16515142  0.93290834
   0.93543550  0.47403132  0.42993880
   0.16696333  0.46582064  0.44102736
   0.15652913  0.43688349  0.94932005
   0.92380201  0.45057407  0.18203759
   0.45305830  0.92974022  0.45308139
   0.45304648  0.16389126  0.45399602
   0.06493769  0.83473645  0.53222078
   0.83607635  0.07116877  0.52779954
   0.54828460  0.54891700  0.83548518
   0.54652765  0.54885862  0.07142229
   0.55023309  0.06722092  0.55003153
   0.55069202  0.83297425  0.54870341
   0.06224798  0.52922012  0.85116224
   0.82944464  0.54433556  0.08359943
   0.83960107  0.56055380  0.53588262
   0.07111546  0.55327780  0.54597159
   0.54919889  0.06775012  0.83694978
   0.54580857  0.83437111  0.07291566
   0.11685049  0.17958610  0.45331758
   0.96217082  0.09351824  0.45003109
   0.09139599  0.95988285  0.45372370
   0.47232987  0.47427777  0.96138881
   0.47150424  0.47402983  0.09471409
   0.47083760  0.96080205  0.09614122
   0.47267597  0.09268454  0.96275907
   0.96475683  0.49195830  0.45519433
   0.09519950  0.48762398  0.46153380
   0.08477418  0.46040741  0.97820932
   0.95374911  0.46803982  0.10959028
   0.47474059  0.95910306  0.47470519
   0.47471775  0.09139323  0.47521369
   0.03691375  0.90728872  0.50888148
   0.90775859  0.04078695  0.50612155
   0.52622309  0.52748036  0.90818740
   0.52521577  0.52742584  0.04153008
   0.52860903  0.03781776  0.52840238
   0.52884430  0.90546581  0.52771658
   0.03229985  0.51193703  0.92359350
   0.90121099  0.52014698  0.05479514
   0.91139611  0.53995846  0.51426083
   0.04195824  0.53586470  0.52009917
   0.52670517  0.03876979  0.90964264
   0.52480486  0.90684977  0.04302613
   0.11433498  0.10864439  0.37050163
   0.05445321  0.05341649  0.42431523
   0.38777609  0.38873842  0.11212874
   0.44486552  0.44699418  0.05495304
   0.38730177  0.11225065  0.11331033
   0.44463066  0.05403060  0.05629654
   0.11683233  0.40927271  0.36919760
   0.05716960  0.46513873  0.42859262
   0.10609368  0.38229030  0.12757364
   0.04611283  0.43789994  0.07169460
   0.38834447  0.11017932  0.39177817
   0.44713718  0.05240553  0.44827477
   0.88568679  0.89104822  0.59901777
   0.94467967  0.94732055  0.53639313
   0.61159862  0.61094306  0.89103904
   0.55311371  0.55426485  0.94793641
   0.61311529  0.88710240  0.61324428
   0.55586685  0.94447735  0.55520414
   0.88277325  0.59925119  0.90298335
   0.93990650  0.54259015  0.96133662
   0.89176227  0.61414758  0.61059475
   0.94955230  0.56230633  0.54716187
   0.61193225  0.88762879  0.89228753
   0.55324003  0.94555813  0.94946324
   0.24446908  0.25256014  0.25223480
   0.75698243  0.74744986  0.75360325
   0.07820513  0.19383515  0.33919633
   0.19594715  0.06764316  0.36173743
   0.36418379  0.36894173  0.07100813
   0.36758495  0.36329592  0.19658727
   0.36561374  0.07333551  0.19788527
   0.36493695  0.19654103  0.07240382
   0.08192436  0.39871160  0.33055458
   0.19831732  0.37677032  0.36094725
   0.18840462  0.36360676  0.08336057
   0.07016949  0.35895858  0.21287654
   0.36412389  0.07027491  0.37131924
   0.36741607  0.19445284  0.36841278
   0.92172088  0.80649517  0.61776789
   0.80335400  0.93248406  0.62929335
   0.63626552  0.63220834  0.80627609
   0.63239976  0.63360445  0.93194555
   0.63355313  0.92730077  0.63709609
   0.63696612  0.80262054  0.63474028
   0.92036712  0.61475943  0.81852683
   0.79964377  0.62849776  0.94238444
   0.80833808  0.63551535  0.63244335
   0.93048374  0.63292636  0.63764540
   0.63570780  0.92707866  0.80764769
   0.63371099  0.80338057  0.93267350
   0.13606594  0.23184926  0.41965982
 
 position of ions in cartesian coordinates  (Angst):
   9.15006000  3.53178000  4.44804000
   9.14850000  5.33090000  1.82772000
  10.69895000  6.23979000  4.45926000
  27.45632000 17.76713000 10.59289000
  25.92634000 15.01098000 10.59775000
  27.45679000 15.92920000 13.22972000
   7.55784000  6.27793000  4.69188000
  29.15745000 14.98647000 10.64436000
  22.58936000  4.92127000  6.37793000
  15.35451000 17.10347000  6.48012000
  20.85662000 12.18105000 13.92277000
  13.90389000  8.09072000  2.50238000
  18.23675000 15.72618000  2.52360000
  18.27574000  7.61059000 13.94328000
  25.43491000  9.83778000  6.42588000
  11.29370000  9.76639000  6.59161000
  15.44521000 12.02115000 14.18857000
  22.76158000  8.14041000  2.72074000
  20.87925000 17.21112000  6.77177000
  13.95063000  5.03237000  6.78544000
  13.58061000 16.12247000  7.95459000
  20.84100000  3.95151000  7.88851000
  22.65071000 13.19539000 12.48719000
  15.69412000  9.11312000  1.06748000
  15.73698000  4.00746000  8.22079000
  22.66923000 16.18248000  8.20094000
  13.65394000 12.96578000 12.72150000
  20.97927000  9.10621000  1.24948000
  25.41184000 11.78015000  8.00932000
  11.26979000 11.71829000  8.16011000
  18.32266000  5.54849000 12.50908000
  18.28043000 13.66322000  1.08980000
   7.88863000  5.27843000  6.77530000
  22.66336000  3.89165000  6.72618000
  14.49059000 17.69408000  6.78137000
  21.71528000 12.68051000 14.36895000
  13.84431000  8.04711000  1.41560000
  18.25390000 15.79863000  1.43693000
  18.27779000  6.61719000 14.38943000
  26.36670000 10.25788000  6.80335000
  10.35399000 10.22279000  6.89810000
  14.59721000 12.54970000 14.62035000
  22.81538000  8.03128000  1.63794000
  21.74088000 17.79375000  7.09496000
  13.88577000  3.99236000  7.10256000
  13.50962000 17.15201000  7.60576000
  21.69089000  3.35238000  7.56451000
  22.70863000 13.24271000 13.57380000
  14.83622000  8.61248000  0.62071000
  14.87601000  3.42416000  7.89752000
  22.73287000 17.22362000  7.88727000
  13.60163000 13.07773000 13.80406000
  21.82223000  8.56754000  0.81897000
  26.35296000 11.33701000  7.68616000
  10.34009000 11.30307000  7.77342000
  18.30420000  5.47575000 13.59555000
  18.27884000 14.65660000  0.64307000
   6.44925000  3.70747000  5.53753000
   5.33270000  3.11632000  6.34183000
  11.68600000  6.78326000  1.67588000
  12.74803000  7.40462000  0.82133000
   9.18367000  2.39102000  1.69354000
   9.19660000  1.16027000  0.84141000
   9.20642000  8.48310000  5.51804000
   9.15072000  9.68912000  6.40576000
   6.57454000  6.76318000  1.90672000
   5.46608000  7.34937000  1.07155000
  11.70751000  3.84554000  5.85553000
  12.78006000  3.22822000  6.69993000
  29.82703000 17.37512000  8.95294000
  30.85681000 17.93582000  8.01695000
  24.88316000 14.47889000 13.31750000
  23.80717000 13.88114000 14.16789000
  24.89516000 17.38834000  9.16557000
  23.83348000 17.99107000  8.29810000
  29.88479000 14.35669000 13.49602000
  30.95365000 13.76699000 14.36817000
  27.53591000 13.03184000  9.12597000
  27.55695000 11.86828000  8.17790000
  27.40671000 18.88726000 13.33616000
  27.36748000 20.11425000 14.19071000
   9.08019000  5.36524000  3.76991000
  27.55443000 15.91640000 11.26338000
   6.27111000  4.89552000  5.06964000
   7.50304000  3.00838000  5.40654000
  10.69913000  6.24867000  1.06129000
  11.84865000  6.82965000  2.93820000
   9.19775000  2.22370000  2.95760000
   9.16414000  3.51346000  1.08215000
   8.11704000  8.10867000  4.94048000
  10.33950000  7.92196000  5.39473000
   7.52213000  6.22978000  1.24591000
   6.47391000  6.84766000  3.18166000
  10.71416000  3.10143000  5.54975000
  11.87326000  5.06141000  5.50631000
  29.89541000 16.13015000  9.23318000
  28.95882000 18.19603000  9.40544000
  24.76243000 14.36442000 12.05063000
  25.84258000 15.05791000 13.92889000
  25.85218000 18.15525000  9.52206000
  24.76446000 16.15917000  9.48685000
  29.95301000 14.15227000 12.23373000
  28.97418000 15.03243000 14.08491000
  26.38945000 13.48848000  9.45252000
  28.66498000 13.47508000  9.53027000
  27.43537000 19.06274000 12.07113000
  27.41110000 17.76271000 13.93977000
   8.41126000  5.93008000  6.27225000
 


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


 k-point  1 :   0.2500 0.2500 0.2500  plane waves:  118031
 k-point  2 :  -0.2500 0.2500 0.2500  plane waves:  118011
 k-point  3 :   0.2500-0.2500 0.2500  plane waves:  118035
 k-point  4 :  -0.2500-0.2500 0.2500  plane waves:  118037

 maximum and minimum number of plane-waves per node :      6584     6512

 maximum number of plane-waves:    118037
 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   175625. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      30320. kBytes
   fftplans  :       9643. kBytes
   grid      :      28985. kBytes
   one-center:        186. kBytes
   wavefun   :      76491. kBytes
 
     INWAV:  cpu time   13.2568: real time   13.2752
 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          437 (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    0.0040: real time    0.0041


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


    POTLOK:  cpu time    0.4720: real time    0.4785
    SETDIJ:  cpu time    0.0200: real time    0.0204
    TRIAL :  cpu time   13.6009: real time   13.6426
    CORREC:  cpu time    4.6763: real time    4.6851
    CHARGE:  cpu time    1.3081: real time    1.3077
    --------------------------------------------
      LOOP:  cpu time   20.1173: real time   20.1777

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7342663E+03  (-0.3157518E-05)
 number of electron     471.0000015 magnetization       3.0000001
 augmentation part       83.4118181 magnetization       2.0967165

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       275.64325784
  Ewald energy   TEWEN  =     33473.41820396
  -Hartree energ DENC   =    -61407.99533345
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1897.16978308
  PAW double counting   =     45165.80775189   -46464.39981844
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5371.22832974
  atomic energy  EATOM  =     31697.31819057
  ---------------------------------------------------
  free energy    TOTEN  =      -734.26629429 eV

  energy without entropy =     -734.26629429  energy(sigma->0) =     -734.26629429


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




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


    POTLOK:  cpu time    0.4640: real time    0.4623
    SETDIJ:  cpu time    0.0160: real time    0.0173
    TRIAL :  cpu time   13.5808: real time   13.5956
    CORREC:  cpu time    4.6723: real time    4.6781
    CHARGE:  cpu time    1.3161: real time    1.3153
    --------------------------------------------
      LOOP:  cpu time   20.0493: real time   20.0749

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3219880E-05  (-0.1368209E-05)
 number of electron     471.0000015 magnetization       3.0000001
 augmentation part       83.4121116 magnetization       2.0966856

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       275.64325784
  Ewald energy   TEWEN  =     33473.41820396
  -Hartree energ DENC   =    -61407.88992269
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1897.16710488
  PAW double counting   =     45165.58633076   -46464.15987038
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5371.34959245
  atomic energy  EATOM  =     31697.31819057
  ---------------------------------------------------
  free energy    TOTEN  =      -734.26629751 eV

  energy without entropy =     -734.26629751  energy(sigma->0) =     -734.26629751


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




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


    POTLOK:  cpu time    0.4680: real time    0.4678
    SETDIJ:  cpu time    0.0160: real time    0.0171
    TRIAL :  cpu time   13.5168: real time   13.5275
    CORREC:  cpu time    4.6683: real time    4.6725
    CHARGE:  cpu time    1.3121: real time    1.3133
    --------------------------------------------
      LOOP:  cpu time   19.9812: real time   20.6138

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1271554E-05  (-0.1750506E-06)
 number of electron     471.0000015 magnetization       3.0000001
 augmentation part       83.4120321 magnetization       2.0966787

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       275.64325784
  Ewald energy   TEWEN  =     33473.41820396
  -Hartree energ DENC   =    -61407.94133020
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1897.16906267
  PAW double counting   =     45165.56752431   -46464.16176314
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5371.27944479
  atomic energy  EATOM  =     31697.31819057
  ---------------------------------------------------
  free energy    TOTEN  =      -734.26629878 eV

  energy without entropy =     -734.26629878  energy(sigma->0) =     -734.26629878


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




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


    POTLOK:  cpu time    0.4640: real time    0.4667
    SETDIJ:  cpu time    0.0200: real time    0.0174
    TRIAL :  cpu time   13.5288: real time   13.5436
    CORREC:  cpu time    4.7003: real time    4.7024
    CHARGE:  cpu time    1.3081: real time    1.3111
    --------------------------------------------
      LOOP:  cpu time   20.0213: real time   20.0472

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1236185E-06  (-0.6450190E-07)
 number of electron     471.0000015 magnetization       3.0000001
 augmentation part       83.4119797 magnetization       2.0966768

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       275.64325784
  Ewald energy   TEWEN  =     33473.41820396
  -Hartree energ DENC   =    -61407.92874413
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1897.16853949
  PAW double counting   =     45165.56344519   -46464.15152878
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5371.29766304
  atomic energy  EATOM  =     31697.31819057
  ---------------------------------------------------
  free energy    TOTEN  =      -734.26629891 eV

  energy without entropy =     -734.26629891  energy(sigma->0) =     -734.26629891


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


  average scaling for gradient   0.9581


 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 -41.6195       2 -41.5757       3 -41.5342       4 -41.6897       5 -41.7061
       6 -41.6632       7 -95.9497       8 -95.3297       9 -41.0952      10 -41.0372
      11 -40.8179      12 -40.8155      13 -40.8471      14 -40.8425      15 -40.9349
      16 -40.8566      17 -40.8572      18 -40.9442      19 -40.8355      20 -40.8227
      21 -41.0397      22 -41.0019      23 -40.8367      24 -40.8261      25 -40.8388
      26 -40.8482      27 -40.9299      28 -40.8881      29 -40.8799      30 -40.9032
      31 -40.8514      32 -40.8507      33 -42.9337      34 -57.9744      35 -57.9463
      36 -57.7035      37 -57.7035      38 -57.7322      39 -57.7268      40 -57.8143
      41 -57.7611      42 -57.7679      43 -57.8198      44 -57.7235      45 -57.7159
      46 -57.9295      47 -57.9210      48 -57.7164      49 -57.7121      50 -57.7238
      51 -57.7320      52 -57.7993      53 -57.7986      54 -57.7852      55 -57.7767
      56 -57.7330      57 -57.7368      58 -60.9518      59 -58.3130      60 -60.5822
      61 -58.0090      62 -60.6248      63 -58.0357      64 -60.6845      65 -58.1182
      66 -60.7495      67 -58.1410      68 -60.6273      69 -58.0293      70 -60.7434
      71 -58.2455      72 -60.6618      73 -58.0252      74 -60.6625      75 -58.0427
      76 -60.7043      77 -58.1232      78 -60.6943      79 -58.1220      80 -60.6751
      81 -58.0427      82 -78.8127      83 -78.9403      84 -79.9396      85 -79.6627
      86 -79.3338      87 -79.2692      88 -79.3321      89 -79.3652      90 -79.6424
      91 -79.4321      92 -79.4252      93 -79.6907      94 -79.3708      95 -79.3555
      96 -79.5553      97 -79.4723      98 -79.4016      99 -79.3957     100 -79.3969
     101 -79.3951     102 -79.5179     103 -79.4389     104 -79.4266     105 -79.6000
     106 -79.4116     107 -79.4036     108 -78.7218
 
 
 
 E-fermi :  -3.8022     XC(G=0):  -3.0387     alpha+bet : -1.9529


 spin component 1

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -26.1937      1.00000
      2     -25.9562      1.00000
      3     -25.9343      1.00000
      4     -25.9232      1.00000
      5     -25.8981      1.00000
      6     -25.8913      1.00000
      7     -25.8588      1.00000
      8     -25.8357      1.00000
      9     -25.8302      1.00000
     10     -25.8076      1.00000
     11     -25.7862      1.00000
     12     -25.7453      1.00000
     13     -23.9904      1.00000
     14     -23.7791      1.00000
     15     -23.7597      1.00000
     16     -23.7270      1.00000
     17     -23.7031      1.00000
     18     -23.6834      1.00000
     19     -23.6410      1.00000
     20     -23.6288      1.00000
     21     -23.6040      1.00000
     22     -23.5990      1.00000
     23     -23.5826      1.00000
     24     -23.5312      1.00000
     25     -22.5057      1.00000
     26     -22.0334      1.00000
     27     -21.9049      1.00000
     28     -20.4899      1.00000
     29     -20.3294      1.00000
     30     -20.3237      1.00000
     31     -20.2907      1.00000
     32     -20.2749      1.00000
     33     -20.2647      1.00000
     34     -18.1730      1.00000
     35     -18.0125      1.00000
     36     -18.0048      1.00000
     37     -17.9623      1.00000
     38     -17.9494      1.00000
     39     -17.9343      1.00000
     40     -17.5692      1.00000
     41     -17.4109      1.00000
     42     -17.4054      1.00000
     43     -17.3765      1.00000
     44     -17.3594      1.00000
     45     -17.3496      1.00000
     46     -15.4639      1.00000
     47     -15.3242      1.00000
     48     -15.2876      1.00000
     49     -15.2648      1.00000
     50     -15.2291      1.00000
     51     -15.2126      1.00000
     52     -14.0633      1.00000
     53     -13.9129      1.00000
     54     -13.9032      1.00000
     55     -13.8683      1.00000
     56     -13.8545      1.00000
     57     -13.8400      1.00000
     58     -13.5677      1.00000
     59     -13.3958      1.00000
     60     -13.3519      1.00000
     61     -13.3231      1.00000
     62     -13.2242      1.00000
     63     -13.2169      1.00000
     64     -12.7500      1.00000
     65     -12.6304      1.00000
     66     -12.5916      1.00000
     67     -12.5683      1.00000
     68     -12.5256      1.00000
     69     -12.5115      1.00000
     70     -11.9177      1.00000
     71     -11.8093      1.00000
     72     -11.7362      1.00000
     73     -11.7214      1.00000
     74     -11.7060      1.00000
     75     -11.6804      1.00000
     76     -11.6575      1.00000
     77     -11.5878      1.00000
     78     -11.5695      1.00000
     79     -11.5448      1.00000
     80     -11.5184      1.00000
     81     -11.4952      1.00000
     82     -11.4152      1.00000
     83     -11.3888      1.00000
     84     -11.3591      1.00000
     85     -11.2239      1.00000
     86     -11.2067      1.00000
     87     -11.1593      1.00000
     88     -10.8865      1.00000
     89     -10.7996      1.00000
     90     -10.7625      1.00000
     91     -10.7067      1.00000
     92     -10.6872      1.00000
     93     -10.6658      1.00000
     94     -10.5947      1.00000
     95     -10.1855      1.00000
     96     -10.1012      1.00000
     97     -10.0788      1.00000
     98     -10.0552      1.00000
     99     -10.0336      1.00000
    100     -10.0151      1.00000
    101      -9.9949      1.00000
    102      -9.9868      1.00000
    103      -9.9449      1.00000
    104      -9.9271      1.00000
    105      -9.8955      1.00000
    106      -9.8780      1.00000
    107      -9.8630      1.00000
    108      -9.8445      1.00000
    109      -9.8183      1.00000
    110      -9.8047      1.00000
    111      -9.7769      1.00000
    112      -9.7604      1.00000
    113      -9.7575      1.00000
    114      -9.7321      1.00000
    115      -9.7261      1.00000
    116      -9.7136      1.00000
    117      -9.7008      1.00000
    118      -9.6925      1.00000
    119      -9.6798      1.00000
    120      -9.6689      1.00000
    121      -9.6547      1.00000
    122      -9.6471      1.00000
    123      -9.5634      1.00000
    124      -9.3662      1.00000
    125      -9.3048      1.00000
    126      -9.2864      1.00000
    127      -9.2703      1.00000
    128      -9.2114      1.00000
    129      -9.1786      1.00000
    130      -9.1400      1.00000
    131      -9.1193      1.00000
    132      -9.1164      1.00000
    133      -9.1082      1.00000
    134      -9.0861      1.00000
    135      -9.0801      1.00000
    136      -9.0684      1.00000
    137      -9.0619      1.00000
    138      -9.0330      1.00000
    139      -8.9953      1.00000
    140      -8.9671      1.00000
    141      -8.9403      1.00000
    142      -8.9222      1.00000
    143      -8.8351      1.00000
    144      -8.7412      1.00000
    145      -8.7291      1.00000
    146      -8.6928      1.00000
    147      -8.6287      1.00000
    148      -8.6123      1.00000
    149      -8.4976      1.00000
    150      -8.4455      1.00000
    151      -8.4206      1.00000
    152      -8.4000      1.00000
    153      -8.3750      1.00000
    154      -8.3256      1.00000
    155      -8.2977      1.00000
    156      -8.2245      1.00000
    157      -8.1946      1.00000
    158      -8.1818      1.00000
    159      -8.1730      1.00000
    160      -8.0844      1.00000
    161      -8.0350      1.00000
    162      -7.9641      1.00000
    163      -7.9192      1.00000
    164      -7.8899      1.00000
    165      -7.8156      1.00000
    166      -7.8024      1.00000
    167      -7.7710      1.00000
    168      -7.7513      1.00000
    169      -7.7174      1.00000
    170      -7.6453      1.00000
    171      -7.5930      1.00000
    172      -7.5481      1.00000
    173      -7.3495      1.00000
    174      -7.3032      1.00000
    175      -7.2218      1.00000
    176      -7.1502      1.00000
    177      -7.1023      1.00000
    178      -7.0350      1.00000
    179      -7.0177      1.00000
    180      -7.0043      1.00000
    181      -6.9813      1.00000
    182      -6.9539      1.00000
    183      -6.9011      1.00000
    184      -6.8833      1.00000
    185      -6.8179      1.00000
    186      -6.6089      1.00000
    187      -6.5547      1.00000
    188      -6.5407      1.00000
    189      -6.5259      1.00000
    190      -6.4885      1.00000
    191      -6.3859      1.00000
    192      -6.3092      1.00000
    193      -6.2821      1.00000
    194      -6.2740      1.00000
    195      -6.2399      1.00000
    196      -6.1515      1.00000
    197      -6.1351      1.00000
    198      -6.1172      1.00000
    199      -6.0747      1.00000
    200      -5.9481      1.00000
    201      -5.9096      1.00000
    202      -5.8984      1.00000
    203      -5.8691      1.00000
    204      -5.8191      1.00000
    205      -5.7836      1.00000
    206      -5.7564      1.00000
    207      -5.7295      1.00000
    208      -5.6880      1.00000
    209      -5.6645      1.00000
    210      -5.6239      1.00000
    211      -5.6189      1.00000
    212      -5.5794      1.00000
    213      -5.5581      1.00000
    214      -5.5312      1.00000
    215      -5.5144      1.00000
    216      -5.4744      1.00000
    217      -5.4427      1.00000
    218      -5.4265      1.00000
    219      -5.4004      1.00000
    220      -5.3420      1.00000
    221      -5.3332      1.00000
    222      -5.3229      1.00000
    223      -5.3142      1.00000
    224      -5.2883      1.00000
    225      -5.2777      1.00000
    226      -5.2626      1.00000
    227      -5.2475      1.00000
    228      -5.2364      1.00000
    229      -5.0772      1.00000
    230      -5.0247      1.00000
    231      -4.9898      1.00000
    232      -4.9322      1.00000
    233      -4.8496      1.00000
    234      -4.7154      1.00000
    235      -4.7004      1.00000
    236      -4.4991      1.00000
    237      -4.4436      1.00000
    238      -3.4409      0.00000
    239      -1.7856      0.00000
    240      -1.6270      0.00000
    241      -1.6084      0.00000
    242      -1.5973      0.00000
    243      -1.5346      0.00000
    244      -1.4973      0.00000
    245      -0.3031      0.00000
    246      -0.2193      0.00000
    247      -0.1582      0.00000
    248      -0.1367      0.00000
    249      -0.1015      0.00000
    250      -0.0911      0.00000
    251      -0.0731      0.00000
    252      -0.0547      0.00000
    253       0.1010      0.00000
    254       0.1278      0.00000
    255       0.1733      0.00000
    256       0.2036      0.00000
    257       0.3005      0.00000
    258       0.3541      0.00000
    259       0.7571      0.00000
    260       0.9171      0.00000
    261       0.9333      0.00000
    262       0.9637      0.00000
    263       1.0426      0.00000
    264       1.0973      0.00000
    265       1.2157      0.00000
    266       1.3593      0.00000
    267       1.3802      0.00000
    268       1.4176      0.00000
    269       1.5200      0.00000
    270       1.5854      0.00000
    271       1.6123      0.00000
    272       1.6713      0.00000
    273       1.6949      0.00000
    274       1.7433      0.00000
    275       1.7641      0.00000
    276       1.7998      0.00000
    277       1.8816      0.00000
    278       1.9097      0.00000
    279       1.9424      0.00000
    280       1.9970      0.00000
    281       2.0209      0.00000
    282       2.0429      0.00000
    283       2.0700      0.00000
    284       2.0956      0.00000
    285       2.1099      0.00000
    286       2.1628      0.00000
    287       2.1931      0.00000
    288       2.2178      0.00000
    289       2.2579      0.00000
    290       2.3228      0.00000
    291       2.3968      0.00000
    292       2.4077      0.00000
    293       2.4330      0.00000
    294       2.5071      0.00000
    295       2.5600      0.00000
    296       2.6155      0.00000
    297       2.6383      0.00000
    298       2.6601      0.00000
    299       2.6947      0.00000
    300       2.7313      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -26.1937      1.00000
      2     -25.9561      1.00000
      3     -25.9343      1.00000
      4     -25.9232      1.00000
      5     -25.8981      1.00000
      6     -25.8913      1.00000
      7     -25.8588      1.00000
      8     -25.8357      1.00000
      9     -25.8302      1.00000
     10     -25.8076      1.00000
     11     -25.7862      1.00000
     12     -25.7453      1.00000
     13     -23.9904      1.00000
     14     -23.7791      1.00000
     15     -23.7597      1.00000
     16     -23.7270      1.00000
     17     -23.7031      1.00000
     18     -23.6834      1.00000
     19     -23.6410      1.00000
     20     -23.6288      1.00000
     21     -23.6040      1.00000
     22     -23.5990      1.00000
     23     -23.5826      1.00000
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     29     -20.3294      1.00000
     30     -20.3237      1.00000
     31     -20.2907      1.00000
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     35     -18.0119      1.00000
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 k-point     3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
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      2     -25.9562      1.00000
      3     -25.9343      1.00000
      4     -25.9232      1.00000
      5     -25.8981      1.00000
      6     -25.8913      1.00000
      7     -25.8588      1.00000
      8     -25.8357      1.00000
      9     -25.8302      1.00000
     10     -25.8076      1.00000
     11     -25.7862      1.00000
     12     -25.7453      1.00000
     13     -23.9904      1.00000
     14     -23.7791      1.00000
     15     -23.7597      1.00000
     16     -23.7270      1.00000
     17     -23.7031      1.00000
     18     -23.6834      1.00000
     19     -23.6410      1.00000
     20     -23.6288      1.00000
     21     -23.6040      1.00000
     22     -23.5990      1.00000
     23     -23.5826      1.00000
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     27     -21.9049      1.00000
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     31     -20.2907      1.00000
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     34     -18.1728      1.00000
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     50     -15.2403      1.00000
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     67     -12.5630      1.00000
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     70     -11.9222      1.00000
     71     -11.8163      1.00000
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     78     -11.5741      1.00000
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     80     -11.5509      1.00000
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     84     -11.3071      1.00000
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     86     -11.2469      1.00000
     87     -11.1549      1.00000
     88     -10.8789      1.00000
     89     -10.8061      1.00000
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     91     -10.7024      1.00000
     92     -10.6876      1.00000
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     95     -10.1848      1.00000
     96     -10.0999      1.00000
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    200      -5.9450      1.00000
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    231      -4.9892      1.00000
    232      -4.9324      1.00000
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    238      -3.4411      0.00000
    239      -1.7792      0.00000
    240      -1.6266      0.00000
    241      -1.5996      0.00000
    242      -1.5886      0.00000
    243      -1.5477      0.00000
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    250      -0.0886      0.00000
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    254       0.1621      0.00000
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    256       0.1986      0.00000
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    258       0.3224      0.00000
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    261       0.8995      0.00000
    262       0.9828      0.00000
    263       1.0905      0.00000
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    269       1.5397      0.00000
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    271       1.6233      0.00000
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    274       1.7685      0.00000
    275       1.8287      0.00000
    276       1.8583      0.00000
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    278       1.9148      0.00000
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    280       1.9483      0.00000
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    284       2.0338      0.00000
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    290       2.2638      0.00000
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    296       2.5403      0.00000
    297       2.5904      0.00000
    298       2.6304      0.00000
    299       2.6886      0.00000
    300       2.7990      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -26.1937      1.00000
      2     -25.9562      1.00000
      3     -25.9343      1.00000
      4     -25.9232      1.00000
      5     -25.8981      1.00000
      6     -25.8913      1.00000
      7     -25.8588      1.00000
      8     -25.8357      1.00000
      9     -25.8302      1.00000
     10     -25.8076      1.00000
     11     -25.7862      1.00000
     12     -25.7453      1.00000
     13     -23.9904      1.00000
     14     -23.7791      1.00000
     15     -23.7597      1.00000
     16     -23.7270      1.00000
     17     -23.7031      1.00000
     18     -23.6834      1.00000
     19     -23.6410      1.00000
     20     -23.6288      1.00000
     21     -23.6040      1.00000
     22     -23.5990      1.00000
     23     -23.5826      1.00000
     24     -23.5312      1.00000
     25     -22.5057      1.00000
     26     -22.0334      1.00000
     27     -21.9049      1.00000
     28     -20.4899      1.00000
     29     -20.3294      1.00000
     30     -20.3237      1.00000
     31     -20.2907      1.00000
     32     -20.2749      1.00000
     33     -20.2648      1.00000
     34     -18.1728      1.00000
     35     -18.0123      1.00000
     36     -18.0048      1.00000
     37     -17.9622      1.00000
     38     -17.9488      1.00000
     39     -17.9354      1.00000
     40     -17.5692      1.00000
     41     -17.4109      1.00000
     42     -17.4054      1.00000
     43     -17.3765      1.00000
     44     -17.3594      1.00000
     45     -17.3496      1.00000
     46     -15.4579      1.00000
     47     -15.3235      1.00000
     48     -15.2900      1.00000
     49     -15.2615      1.00000
     50     -15.2303      1.00000
     51     -15.2211      1.00000
     52     -14.0638      1.00000
     53     -13.9149      1.00000
     54     -13.9024      1.00000
     55     -13.8693      1.00000
     56     -13.8529      1.00000
     57     -13.8425      1.00000
     58     -13.5147      1.00000
     59     -13.4333      1.00000
     60     -13.3403      1.00000
     61     -13.3216      1.00000
     62     -13.2553      1.00000
     63     -13.2211      1.00000
     64     -12.7360      1.00000
     65     -12.6300      1.00000
     66     -12.5903      1.00000
     67     -12.5637      1.00000
     68     -12.5279      1.00000
     69     -12.5180      1.00000
     70     -11.9244      1.00000
     71     -11.8118      1.00000
     72     -11.7359      1.00000
     73     -11.7139      1.00000
     74     -11.6984      1.00000
     75     -11.6832      1.00000
     76     -11.6366      1.00000
     77     -11.5905      1.00000
     78     -11.5709      1.00000
     79     -11.5590      1.00000
     80     -11.5476      1.00000
     81     -11.4953      1.00000
     82     -11.4313      1.00000
     83     -11.3363      1.00000
     84     -11.3044      1.00000
     85     -11.2660      1.00000
     86     -11.2331      1.00000
     87     -11.1603      1.00000
     88     -10.8790      1.00000
     89     -10.8056      1.00000
     90     -10.7623      1.00000
     91     -10.7039      1.00000
     92     -10.6851      1.00000
     93     -10.6702      1.00000
     94     -10.5963      1.00000
     95     -10.1848      1.00000
     96     -10.1004      1.00000
     97     -10.0776      1.00000
     98     -10.0481      1.00000
     99     -10.0386      1.00000
    100     -10.0191      1.00000
    101      -9.9989      1.00000
    102      -9.9850      1.00000
    103      -9.9641      1.00000
    104      -9.9190      1.00000
    105      -9.8981      1.00000
    106      -9.8674      1.00000
    107      -9.8609      1.00000
    108      -9.8376      1.00000
    109      -9.8050      1.00000
    110      -9.7949      1.00000
    111      -9.7886      1.00000
    112      -9.7669      1.00000
    113      -9.7547      1.00000
    114      -9.7392      1.00000
    115      -9.7287      1.00000
    116      -9.7158      1.00000
    117      -9.6987      1.00000
    118      -9.6926      1.00000
    119      -9.6763      1.00000
    120      -9.6669      1.00000
    121      -9.6577      1.00000
    122      -9.6356      1.00000
    123      -9.5783      1.00000
    124      -9.3533      1.00000
    125      -9.3150      1.00000
    126      -9.2981      1.00000
    127      -9.2710      1.00000
    128      -9.2242      1.00000
    129      -9.1836      1.00000
    130      -9.1372      1.00000
    131      -9.1185      1.00000
    132      -9.1150      1.00000
    133      -9.1039      1.00000
    134      -9.0816      1.00000
    135      -9.0766      1.00000
    136      -9.0648      1.00000
    137      -9.0502      1.00000
    138      -9.0368      1.00000
    139      -8.9986      1.00000
    140      -8.9672      1.00000
    141      -8.9378      1.00000
    142      -8.9117      1.00000
    143      -8.8118      1.00000
    144      -8.7623      1.00000
    145      -8.7166      1.00000
    146      -8.7053      1.00000
    147      -8.6383      1.00000
    148      -8.6105      1.00000
    149      -8.4981      1.00000
    150      -8.4441      1.00000
    151      -8.4157      1.00000
    152      -8.4031      1.00000
    153      -8.3782      1.00000
    154      -8.3235      1.00000
    155      -8.3038      1.00000
    156      -8.2397      1.00000
    157      -8.2001      1.00000
    158      -8.1960      1.00000
    159      -8.1671      1.00000
    160      -8.0768      1.00000
    161      -8.0399      1.00000
    162      -7.9551      1.00000
    163      -7.8972      1.00000
    164      -7.8765      1.00000
    165      -7.8200      1.00000
    166      -7.7953      1.00000
    167      -7.7695      1.00000
    168      -7.7591      1.00000
    169      -7.7026      1.00000
    170      -7.6619      1.00000
    171      -7.6034      1.00000
    172      -7.5536      1.00000
    173      -7.3484      1.00000
    174      -7.3080      1.00000
    175      -7.2069      1.00000
    176      -7.1503      1.00000
    177      -7.1157      1.00000
    178      -7.0354      1.00000
    179      -7.0175      1.00000
    180      -6.9966      1.00000
    181      -6.9875      1.00000
    182      -6.9539      1.00000
    183      -6.8990      1.00000
    184      -6.8808      1.00000
    185      -6.8178      1.00000
    186      -6.6089      1.00000
    187      -6.5541      1.00000
    188      -6.5402      1.00000
    189      -6.5262      1.00000
    190      -6.4891      1.00000
    191      -6.3859      1.00000
    192      -6.3091      1.00000
    193      -6.2832      1.00000
    194      -6.2723      1.00000
    195      -6.2401      1.00000
    196      -6.1560      1.00000
    197      -6.1319      1.00000
    198      -6.1155      1.00000
    199      -6.0764      1.00000
    200      -5.9453      1.00000
    201      -5.9073      1.00000
    202      -5.9013      1.00000
    203      -5.8614      1.00000
    204      -5.8133      1.00000
    205      -5.7966      1.00000
    206      -5.7525      1.00000
    207      -5.7222      1.00000
    208      -5.7055      1.00000
    209      -5.6623      1.00000
    210      -5.6283      1.00000
    211      -5.6101      1.00000
    212      -5.5748      1.00000
    213      -5.5596      1.00000
    214      -5.5416      1.00000
    215      -5.5099      1.00000
    216      -5.4691      1.00000
    217      -5.4490      1.00000
    218      -5.4310      1.00000
    219      -5.4045      1.00000
    220      -5.3403      1.00000
    221      -5.3345      1.00000
    222      -5.3262      1.00000
    223      -5.3086      1.00000
    224      -5.2879      1.00000
    225      -5.2743      1.00000
    226      -5.2624      1.00000
    227      -5.2471      1.00000
    228      -5.2356      1.00000
    229      -5.0768      1.00000
    230      -5.0243      1.00000
    231      -4.9887      1.00000
    232      -4.9324      1.00000
    233      -4.8499      1.00000
    234      -4.7136      1.00000
    235      -4.7014      1.00000
    236      -4.4983      1.00000
    237      -4.4444      1.00000
    238      -3.4410      0.00000
    239      -1.7765      0.00000
    240      -1.6337      0.00000
    241      -1.6058      0.00000
    242      -1.5833      0.00000
    243      -1.5420      0.00000
    244      -1.5158      0.00000
    245      -0.3028      0.00000
    246      -0.2064      0.00000
    247      -0.1585      0.00000
    248      -0.1363      0.00000
    249      -0.1020      0.00000
    250      -0.0882      0.00000
    251      -0.0761      0.00000
    252      -0.0305      0.00000
    253       0.1078      0.00000
    254       0.1524      0.00000
    255       0.1719      0.00000
    256       0.1965      0.00000
    257       0.2702      0.00000
    258       0.3313      0.00000
    259       0.7081      0.00000
    260       0.8464      0.00000
    261       0.8857      0.00000
    262       0.9801      0.00000
    263       1.0893      0.00000
    264       1.1940      0.00000
    265       1.2903      0.00000
    266       1.3201      0.00000
    267       1.3985      0.00000
    268       1.4955      0.00000
    269       1.5258      0.00000
    270       1.5778      0.00000
    271       1.6221      0.00000
    272       1.6830      0.00000
    273       1.7719      0.00000
    274       1.7821      0.00000
    275       1.8008      0.00000
    276       1.8364      0.00000
    277       1.8875      0.00000
    278       1.9063      0.00000
    279       1.9321      0.00000
    280       1.9560      0.00000
    281       1.9703      0.00000
    282       1.9999      0.00000
    283       2.0291      0.00000
    284       2.0450      0.00000
    285       2.0731      0.00000
    286       2.1138      0.00000
    287       2.1299      0.00000
    288       2.1833      0.00000
    289       2.2019      0.00000
    290       2.2615      0.00000
    291       2.3237      0.00000
    292       2.3808      0.00000
    293       2.3976      0.00000
    294       2.4546      0.00000
    295       2.4601      0.00000
    296       2.5198      0.00000
    297       2.5603      0.00000
    298       2.6489      0.00000
    299       2.6902      0.00000
    300       2.7311      0.00000

 spin component 2

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -26.1735      1.00000
      2     -25.9217      1.00000
      3     -25.9132      1.00000
      4     -25.8769      1.00000
      5     -25.8727      1.00000
      6     -25.8536      1.00000
      7     -25.8491      1.00000
      8     -25.8306      1.00000
      9     -25.8269      1.00000
     10     -25.8040      1.00000
     11     -25.7826      1.00000
     12     -25.7411      1.00000
     13     -23.9657      1.00000
     14     -23.7726      1.00000
     15     -23.6982      1.00000
     16     -23.6728      1.00000
     17     -23.6646      1.00000
     18     -23.6562      1.00000
     19     -23.6224      1.00000
     20     -23.6043      1.00000
     21     -23.5994      1.00000
     22     -23.5958      1.00000
     23     -23.5773      1.00000
     24     -23.5258      1.00000
     25     -22.5279      1.00000
     26     -21.8452      1.00000
     27     -21.6631      1.00000
     28     -20.4876      1.00000
     29     -20.3278      1.00000
     30     -20.3188      1.00000
     31     -20.2902      1.00000
     32     -20.2745      1.00000
     33     -20.2642      1.00000
     34     -18.1664      1.00000
     35     -18.0058      1.00000
     36     -17.9947      1.00000
     37     -17.9610      1.00000
     38     -17.9483      1.00000
     39     -17.9332      1.00000
     40     -17.5688      1.00000
     41     -17.4106      1.00000
     42     -17.4043      1.00000
     43     -17.3764      1.00000
     44     -17.3593      1.00000
     45     -17.3495      1.00000
     46     -15.4503      1.00000
     47     -15.3115      1.00000
     48     -15.2750      1.00000
     49     -15.2592      1.00000
     50     -15.2233      1.00000
     51     -15.2103      1.00000
     52     -14.0598      1.00000
     53     -13.9098      1.00000
     54     -13.8972      1.00000
     55     -13.8679      1.00000
     56     -13.8541      1.00000
     57     -13.8397      1.00000
     58     -13.5450      1.00000
     59     -13.3806      1.00000
     60     -13.3407      1.00000
     61     -13.3076      1.00000
     62     -13.2162      1.00000
     63     -13.2039      1.00000
     64     -12.7371      1.00000
     65     -12.6221      1.00000
     66     -12.5828      1.00000
     67     -12.5637      1.00000
     68     -12.5217      1.00000
     69     -12.5100      1.00000
     70     -11.8965      1.00000
     71     -11.7785      1.00000
     72     -11.7250      1.00000
     73     -11.7095      1.00000
     74     -11.6873      1.00000
     75     -11.6671      1.00000
     76     -11.6397      1.00000
     77     -11.5777      1.00000
     78     -11.5618      1.00000
     79     -11.5183      1.00000
     80     -11.5079      1.00000
     81     -11.4673      1.00000
     82     -11.3926      1.00000
     83     -11.3520      1.00000
     84     -11.3127      1.00000
     85     -11.2117      1.00000
     86     -11.1639      1.00000
     87     -11.0871      1.00000
     88     -10.8580      1.00000
     89     -10.7641      1.00000
     90     -10.7390      1.00000
     91     -10.7026      1.00000
     92     -10.6826      1.00000
     93     -10.6627      1.00000
     94     -10.5759      1.00000
     95     -10.1747      1.00000
     96     -10.0912      1.00000
     97     -10.0738      1.00000
     98     -10.0406      1.00000
     99     -10.0051      1.00000
    100      -9.9904      1.00000
    101      -9.9816      1.00000
    102      -9.9581      1.00000
    103      -9.9314      1.00000
    104      -9.9169      1.00000
    105      -9.8688      1.00000
    106      -9.8596      1.00000
    107      -9.8532      1.00000
    108      -9.8382      1.00000
    109      -9.8067      1.00000
    110      -9.7861      1.00000
    111      -9.7710      1.00000
    112      -9.7525      1.00000
    113      -9.7466      1.00000
    114      -9.7233      1.00000
    115      -9.7148      1.00000
    116      -9.6952      1.00000
    117      -9.6869      1.00000
    118      -9.6795      1.00000
    119      -9.6764      1.00000
    120      -9.6597      1.00000
    121      -9.6458      1.00000
    122      -9.5483      1.00000
    123      -9.4494      1.00000
    124      -9.3294      1.00000
    125      -9.2949      1.00000
    126      -9.2700      1.00000
    127      -9.2616      1.00000
    128      -9.2037      1.00000
    129      -9.1722      1.00000
    130      -9.1325      1.00000
    131      -9.1161      1.00000
    132      -9.1110      1.00000
    133      -9.1037      1.00000
    134      -9.0816      1.00000
    135      -9.0730      1.00000
    136      -9.0648      1.00000
    137      -9.0575      1.00000
    138      -9.0282      1.00000
    139      -8.9883      1.00000
    140      -8.9576      1.00000
    141      -8.9325      1.00000
    142      -8.9134      1.00000
    143      -8.7769      1.00000
    144      -8.7236      1.00000
    145      -8.7150      1.00000
    146      -8.6704      1.00000
    147      -8.6176      1.00000
    148      -8.6054      1.00000
    149      -8.4735      1.00000
    150      -8.4127      1.00000
    151      -8.3929      1.00000
    152      -8.3709      1.00000
    153      -8.3428      1.00000
    154      -8.2964      1.00000
    155      -8.2723      1.00000
    156      -8.1960      1.00000
    157      -8.1795      1.00000
    158      -8.1719      1.00000
    159      -8.1618      1.00000
    160      -8.0759      1.00000
    161      -8.0220      1.00000
    162      -7.8906      1.00000
    163      -7.8579      1.00000
    164      -7.8207      1.00000
    165      -7.7895      1.00000
    166      -7.7765      1.00000
    167      -7.6913      1.00000
    168      -7.6218      1.00000
    169      -7.5951      1.00000
    170      -7.5424      1.00000
    171      -7.5075      1.00000
    172      -7.4694      1.00000
    173      -7.2495      1.00000
    174      -7.2221      1.00000
    175      -7.1065      1.00000
    176      -7.0687      1.00000
    177      -7.0327      1.00000
    178      -7.0086      1.00000
    179      -6.9968      1.00000
    180      -6.9782      1.00000
    181      -6.8599      1.00000
    182      -6.8398      1.00000
    183      -6.7701      1.00000
    184      -6.6983      1.00000
    185      -6.5760      1.00000
    186      -6.4956      1.00000
    187      -6.4694      1.00000
    188      -6.3948      1.00000
    189      -6.3070      1.00000
    190      -6.2705      1.00000
    191      -6.2536      1.00000
    192      -6.2261      1.00000
    193      -6.1781      1.00000
    194      -6.1436      1.00000
    195      -6.0999      1.00000
    196      -6.0916      1.00000
    197      -6.0646      1.00000
    198      -6.0043      1.00000
    199      -5.9816      1.00000
    200      -5.8785      1.00000
    201      -5.8165      1.00000
    202      -5.7699      1.00000
    203      -5.7618      1.00000
    204      -5.7424      1.00000
    205      -5.7135      1.00000
    206      -5.7040      1.00000
    207      -5.6701      1.00000
    208      -5.6443      1.00000
    209      -5.6209      1.00000
    210      -5.5836      1.00000
    211      -5.5484      1.00000
    212      -5.5356      1.00000
    213      -5.5200      1.00000
    214      -5.4890      1.00000
    215      -5.4757      1.00000
    216      -5.4394      1.00000
    217      -5.4348      1.00000
    218      -5.3960      1.00000
    219      -5.3807      1.00000
    220      -5.3363      1.00000
    221      -5.3262      1.00000
    222      -5.3132      1.00000
    223      -5.2948      1.00000
    224      -5.2776      1.00000
    225      -5.2627      1.00000
    226      -5.2473      1.00000
    227      -5.2361      1.00000
    228      -5.1318      1.00000
    229      -4.9428      1.00000
    230      -4.5583      1.00000
    231      -4.4412      1.00000
    232      -4.3150      1.00000
    233      -4.2886      1.00000
    234      -3.9137      1.00000
    235      -3.3379      0.00000
    236      -3.1175      0.00000
    237      -3.0285      0.00000
    238      -2.7857      0.00000
    239      -1.7623      0.00000
    240      -1.6137      0.00000
    241      -1.6001      0.00000
    242      -1.5843      0.00000
    243      -1.5317      0.00000
    244      -1.4916      0.00000
    245      -0.3041      0.00000
    246      -0.1594      0.00000
    247      -0.1549      0.00000
    248      -0.1379      0.00000
    249      -0.1016      0.00000
    250      -0.0911      0.00000
    251      -0.0731      0.00000
    252      -0.0420      0.00000
    253       0.1098      0.00000
    254       0.1349      0.00000
    255       0.1952      0.00000
    256       0.2132      0.00000
    257       0.3034      0.00000
    258       0.3568      0.00000
    259       0.7727      0.00000
    260       0.9267      0.00000
    261       0.9422      0.00000
    262       0.9936      0.00000
    263       1.0512      0.00000
    264       1.1052      0.00000
    265       1.2275      0.00000
    266       1.3628      0.00000
    267       1.3895      0.00000
    268       1.4199      0.00000
    269       1.5351      0.00000
    270       1.5891      0.00000
    271       1.6189      0.00000
    272       1.6815      0.00000
    273       1.7106      0.00000
    274       1.7489      0.00000
    275       1.7699      0.00000
    276       1.8032      0.00000
    277       1.8882      0.00000
    278       1.9150      0.00000
    279       1.9472      0.00000
    280       2.0044      0.00000
    281       2.0295      0.00000
    282       2.0510      0.00000
    283       2.0730      0.00000
    284       2.1086      0.00000
    285       2.1231      0.00000
    286       2.1712      0.00000
    287       2.2029      0.00000
    288       2.2350      0.00000
    289       2.2938      0.00000
    290       2.3365      0.00000
    291       2.3988      0.00000
    292       2.4122      0.00000
    293       2.4377      0.00000
    294       2.5127      0.00000
    295       2.5573      0.00000
    296       2.5890      0.00000
    297       2.6331      0.00000
    298       2.6606      0.00000
    299       2.6970      0.00000
    300       2.7330      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -26.1735      1.00000
      2     -25.9216      1.00000
      3     -25.9132      1.00000
      4     -25.8769      1.00000
      5     -25.8727      1.00000
      6     -25.8536      1.00000
      7     -25.8491      1.00000
      8     -25.8306      1.00000
      9     -25.8269      1.00000
     10     -25.8040      1.00000
     11     -25.7826      1.00000
     12     -25.7411      1.00000
     13     -23.9657      1.00000
     14     -23.7726      1.00000
     15     -23.6982      1.00000
     16     -23.6728      1.00000
     17     -23.6646      1.00000
     18     -23.6562      1.00000
     19     -23.6224      1.00000
     20     -23.6043      1.00000
     21     -23.5994      1.00000
     22     -23.5958      1.00000
     23     -23.5773      1.00000
     24     -23.5258      1.00000
     25     -22.5279      1.00000
     26     -21.8452      1.00000
     27     -21.6631      1.00000
     28     -20.4875      1.00000
     29     -20.3278      1.00000
     30     -20.3188      1.00000
     31     -20.2902      1.00000
     32     -20.2745      1.00000
     33     -20.2642      1.00000
     34     -18.1663      1.00000
     35     -18.0052      1.00000
     36     -17.9942      1.00000
     37     -17.9616      1.00000
     38     -17.9488      1.00000
     39     -17.9333      1.00000
     40     -17.5688      1.00000
     41     -17.4106      1.00000
     42     -17.4043      1.00000
     43     -17.3764      1.00000
     44     -17.3593      1.00000
     45     -17.3495      1.00000
     46     -15.4472      1.00000
     47     -15.2977      1.00000
     48     -15.2782      1.00000
     49     -15.2608      1.00000
     50     -15.2371      1.00000
     51     -15.2104      1.00000
     52     -14.0601      1.00000
     53     -13.9100      1.00000
     54     -13.8967      1.00000
     55     -13.8695      1.00000
     56     -13.8552      1.00000
     57     -13.8397      1.00000
     58     -13.5144      1.00000
     59     -13.3788      1.00000
     60     -13.3517      1.00000
     61     -13.2788      1.00000
     62     -13.2632      1.00000
     63     -13.2132      1.00000
     64     -12.7293      1.00000
     65     -12.6141      1.00000
     66     -12.5785      1.00000
     67     -12.5638      1.00000
     68     -12.5319      1.00000
     69     -12.5101      1.00000
     70     -11.9031      1.00000
     71     -11.7873      1.00000
     72     -11.7402      1.00000
     73     -11.7118      1.00000
     74     -11.6490      1.00000
     75     -11.6325      1.00000
     76     -11.6202      1.00000
     77     -11.6096      1.00000
     78     -11.5638      1.00000
     79     -11.5245      1.00000
     80     -11.5165      1.00000
     81     -11.4767      1.00000
     82     -11.4325      1.00000
     83     -11.3263      1.00000
     84     -11.2789      1.00000
     85     -11.2169      1.00000
     86     -11.1706      1.00000
     87     -11.0951      1.00000
     88     -10.8573      1.00000
     89     -10.7639      1.00000
     90     -10.7374      1.00000
     91     -10.7006      1.00000
     92     -10.6865      1.00000
     93     -10.6631      1.00000
     94     -10.5754      1.00000
     95     -10.1755      1.00000
     96     -10.0929      1.00000
     97     -10.0711      1.00000
     98     -10.0364      1.00000
     99     -10.0073      1.00000
    100      -9.9973      1.00000
    101      -9.9843      1.00000
    102      -9.9539      1.00000
    103      -9.9372      1.00000
    104      -9.9173      1.00000
    105      -9.8761      1.00000
    106      -9.8604      1.00000
    107      -9.8522      1.00000
    108      -9.8186      1.00000
    109      -9.7966      1.00000
    110      -9.7855      1.00000
    111      -9.7727      1.00000
    112      -9.7627      1.00000
    113      -9.7446      1.00000
    114      -9.7283      1.00000
    115      -9.7139      1.00000
    116      -9.6961      1.00000
    117      -9.6876      1.00000
    118      -9.6819      1.00000
    119      -9.6710      1.00000
    120      -9.6578      1.00000
    121      -9.6477      1.00000
    122      -9.5457      1.00000
    123      -9.4505      1.00000
    124      -9.3235      1.00000
    125      -9.2980      1.00000
    126      -9.2919      1.00000
    127      -9.2679      1.00000
    128      -9.2026      1.00000
    129      -9.1722      1.00000
    130      -9.1411      1.00000
    131      -9.1185      1.00000
    132      -9.1053      1.00000
    133      -9.0963      1.00000
    134      -9.0827      1.00000
    135      -9.0665      1.00000
    136      -9.0603      1.00000
    137      -9.0431      1.00000
    138      -9.0303      1.00000
    139      -8.9895      1.00000
    140      -8.9663      1.00000
    141      -8.9271      1.00000
    142      -8.9060      1.00000
    143      -8.7722      1.00000
    144      -8.7242      1.00000
    145      -8.6959      1.00000
    146      -8.6790      1.00000
    147      -8.6239      1.00000
    148      -8.6058      1.00000
    149      -8.4740      1.00000
    150      -8.4101      1.00000
    151      -8.3831      1.00000
    152      -8.3714      1.00000
    153      -8.3585      1.00000
    154      -8.3030      1.00000
    155      -8.2821      1.00000
    156      -8.2058      1.00000
    157      -8.1879      1.00000
    158      -8.1766      1.00000
    159      -8.1668      1.00000
    160      -8.0617      1.00000
    161      -8.0204      1.00000
    162      -7.8783      1.00000
    163      -7.8402      1.00000
    164      -7.8186      1.00000
    165      -7.8017      1.00000
    166      -7.7702      1.00000
    167      -7.6927      1.00000
    168      -7.6092      1.00000
    169      -7.5908      1.00000
    170      -7.5616      1.00000
    171      -7.5141      1.00000
    172      -7.4657      1.00000
    173      -7.2485      1.00000
    174      -7.2222      1.00000
    175      -7.1073      1.00000
    176      -7.0687      1.00000
    177      -7.0296      1.00000
    178      -7.0134      1.00000
    179      -6.9984      1.00000
    180      -6.9773      1.00000
    181      -6.8583      1.00000
    182      -6.8405      1.00000
    183      -6.7697      1.00000
    184      -6.6976      1.00000
    185      -6.5755      1.00000
    186      -6.4986      1.00000
    187      -6.4670      1.00000
    188      -6.3948      1.00000
    189      -6.3073      1.00000
    190      -6.2705      1.00000
    191      -6.2532      1.00000
    192      -6.2266      1.00000
    193      -6.1777      1.00000
    194      -6.1440      1.00000
    195      -6.0988      1.00000
    196      -6.0923      1.00000
    197      -6.0662      1.00000
    198      -6.0044      1.00000
    199      -5.9828      1.00000
    200      -5.8780      1.00000
    201      -5.8032      1.00000
    202      -5.7714      1.00000
    203      -5.7550      1.00000
    204      -5.7426      1.00000
    205      -5.7100      1.00000
    206      -5.6959      1.00000
    207      -5.6749      1.00000
    208      -5.6581      1.00000
    209      -5.6244      1.00000
    210      -5.5768      1.00000
    211      -5.5654      1.00000
    212      -5.5387      1.00000
    213      -5.5229      1.00000
    214      -5.5000      1.00000
    215      -5.4763      1.00000
    216      -5.4378      1.00000
    217      -5.4268      1.00000
    218      -5.4024      1.00000
    219      -5.3747      1.00000
    220      -5.3330      1.00000
    221      -5.3245      1.00000
    222      -5.3121      1.00000
    223      -5.2944      1.00000
    224      -5.2731      1.00000
    225      -5.2620      1.00000
    226      -5.2467      1.00000
    227      -5.2356      1.00000
    228      -5.1319      1.00000
    229      -4.9428      1.00000
    230      -4.5580      1.00000
    231      -4.4412      1.00000
    232      -4.3150      1.00000
    233      -4.2887      1.00000
    234      -3.9137      1.00000
    235      -3.3378      0.00000
    236      -3.1175      0.00000
    237      -3.0285      0.00000
    238      -2.7858      0.00000
    239      -1.7585      0.00000
    240      -1.6114      0.00000
    241      -1.5929      0.00000
    242      -1.5623      0.00000
    243      -1.5480      0.00000
    244      -1.5173      0.00000
    245      -0.3041      0.00000
    246      -0.1585      0.00000
    247      -0.1446      0.00000
    248      -0.1370      0.00000
    249      -0.1021      0.00000
    250      -0.0911      0.00000
    251      -0.0740      0.00000
    252      -0.0267      0.00000
    253       0.1269      0.00000
    254       0.1649      0.00000
    255       0.2007      0.00000
    256       0.2196      0.00000
    257       0.2656      0.00000
    258       0.3162      0.00000
    259       0.7718      0.00000
    260       0.8024      0.00000
    261       0.8861      0.00000
    262       0.9922      0.00000
    263       1.1543      0.00000
    264       1.1753      0.00000
    265       1.2511      0.00000
    266       1.3145      0.00000
    267       1.4691      0.00000
    268       1.5207      0.00000
    269       1.5623      0.00000
    270       1.5964      0.00000
    271       1.6521      0.00000
    272       1.6931      0.00000
    273       1.7316      0.00000
    274       1.7693      0.00000
    275       1.8309      0.00000
    276       1.8491      0.00000
    277       1.8894      0.00000
    278       1.9020      0.00000
    279       1.9205      0.00000
    280       1.9552      0.00000
    281       1.9775      0.00000
    282       1.9946      0.00000
    283       2.0087      0.00000
    284       2.0794      0.00000
    285       2.1081      0.00000
    286       2.1140      0.00000
    287       2.1483      0.00000
    288       2.1735      0.00000
    289       2.2262      0.00000
    290       2.2487      0.00000
    291       2.3417      0.00000
    292       2.3842      0.00000
    293       2.4394      0.00000
    294       2.4515      0.00000
    295       2.4653      0.00000
    296       2.4995      0.00000
    297       2.5325      0.00000
    298       2.6114      0.00000
    299       2.6693      0.00000
    300       2.7500      0.00000

 k-point     3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -26.1735      1.00000
      2     -25.9217      1.00000
      3     -25.9132      1.00000
      4     -25.8769      1.00000
      5     -25.8727      1.00000
      6     -25.8536      1.00000
      7     -25.8491      1.00000
      8     -25.8306      1.00000
      9     -25.8269      1.00000
     10     -25.8040      1.00000
     11     -25.7826      1.00000
     12     -25.7411      1.00000
     13     -23.9657      1.00000
     14     -23.7726      1.00000
     15     -23.6982      1.00000
     16     -23.6728      1.00000
     17     -23.6646      1.00000
     18     -23.6562      1.00000
     19     -23.6224      1.00000
     20     -23.6043      1.00000
     21     -23.5994      1.00000
     22     -23.5958      1.00000
     23     -23.5773      1.00000
     24     -23.5258      1.00000
     25     -22.5279      1.00000
     26     -21.8452      1.00000
     27     -21.6631      1.00000
     28     -20.4876      1.00000
     29     -20.3278      1.00000
     30     -20.3188      1.00000
     31     -20.2902      1.00000
     32     -20.2745      1.00000
     33     -20.2643      1.00000
     34     -18.1663      1.00000
     35     -18.0055      1.00000
     36     -17.9943      1.00000
     37     -17.9612      1.00000
     38     -17.9482      1.00000
     39     -17.9340      1.00000
     40     -17.5688      1.00000
     41     -17.4106      1.00000
     42     -17.4043      1.00000
     43     -17.3764      1.00000
     44     -17.3593      1.00000
     45     -17.3495      1.00000
     46     -15.4465      1.00000
     47     -15.3069      1.00000
     48     -15.2668      1.00000
     49     -15.2608      1.00000
     50     -15.2382      1.00000
     51     -15.2123      1.00000
     52     -14.0601      1.00000
     53     -13.9109      1.00000
     54     -13.8967      1.00000
     55     -13.8692      1.00000
     56     -13.8536      1.00000
     57     -13.8412      1.00000
     58     -13.5010      1.00000
     59     -13.4104      1.00000
     60     -13.3259      1.00000
     61     -13.2892      1.00000
     62     -13.2655      1.00000
     63     -13.2086      1.00000
     64     -12.7261      1.00000
     65     -12.6230      1.00000
     66     -12.5716      1.00000
     67     -12.5591      1.00000
     68     -12.5348      1.00000
     69     -12.5119      1.00000
     70     -11.9012      1.00000
     71     -11.7882      1.00000
     72     -11.7375      1.00000
     73     -11.6908      1.00000
     74     -11.6698      1.00000
     75     -11.6422      1.00000
     76     -11.6284      1.00000
     77     -11.5999      1.00000
     78     -11.5637      1.00000
     79     -11.5483      1.00000
     80     -11.5352      1.00000
     81     -11.4453      1.00000
     82     -11.4074      1.00000
     83     -11.3013      1.00000
     84     -11.2693      1.00000
     85     -11.2391      1.00000
     86     -11.2091      1.00000
     87     -11.0803      1.00000
     88     -10.8513      1.00000
     89     -10.7748      1.00000
     90     -10.7332      1.00000
     91     -10.6973      1.00000
     92     -10.6845      1.00000
     93     -10.6669      1.00000
     94     -10.5767      1.00000
     95     -10.1745      1.00000
     96     -10.0888      1.00000
     97     -10.0746      1.00000
     98     -10.0370      1.00000
     99     -10.0104      1.00000
    100      -9.9904      1.00000
    101      -9.9808      1.00000
    102      -9.9619      1.00000
    103      -9.9432      1.00000
    104      -9.9122      1.00000
    105      -9.8783      1.00000
    106      -9.8589      1.00000
    107      -9.8501      1.00000
    108      -9.8171      1.00000
    109      -9.7978      1.00000
    110      -9.7843      1.00000
    111      -9.7695      1.00000
    112      -9.7535      1.00000
    113      -9.7499      1.00000
    114      -9.7294      1.00000
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    120      -9.6605      1.00000
    121      -9.6420      1.00000
    122      -9.5236      1.00000
    123      -9.4743      1.00000
    124      -9.3218      1.00000
    125      -9.3078      1.00000
    126      -9.2733      1.00000
    127      -9.2670      1.00000
    128      -9.2131      1.00000
    129      -9.1682      1.00000
    130      -9.1319      1.00000
    131      -9.1188      1.00000
    132      -9.1057      1.00000
    133      -9.0992      1.00000
    134      -9.0859      1.00000
    135      -9.0727      1.00000
    136      -9.0669      1.00000
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    138      -9.0315      1.00000
    139      -8.9810      1.00000
    140      -8.9560      1.00000
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    142      -8.9067      1.00000
    143      -8.7592      1.00000
    144      -8.7369      1.00000
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    147      -8.6203      1.00000
    148      -8.6037      1.00000
    149      -8.4653      1.00000
    150      -8.4127      1.00000
    151      -8.3862      1.00000
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    179      -6.9910      1.00000
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    181      -6.8604      1.00000
    182      -6.8398      1.00000
    183      -6.7689      1.00000
    184      -6.6980      1.00000
    185      -6.5772      1.00000
    186      -6.4945      1.00000
    187      -6.4697      1.00000
    188      -6.3945      1.00000
    189      -6.3067      1.00000
    190      -6.2710      1.00000
    191      -6.2536      1.00000
    192      -6.2266      1.00000
    193      -6.1780      1.00000
    194      -6.1440      1.00000
    195      -6.0980      1.00000
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    199      -5.9789      1.00000
    200      -5.8770      1.00000
    201      -5.8125      1.00000
    202      -5.7661      1.00000
    203      -5.7608      1.00000
    204      -5.7294      1.00000
    205      -5.7155      1.00000
    206      -5.6977      1.00000
    207      -5.6857      1.00000
    208      -5.6523      1.00000
    209      -5.6265      1.00000
    210      -5.5808      1.00000
    211      -5.5479      1.00000
    212      -5.5384      1.00000
    213      -5.5199      1.00000
    214      -5.4936      1.00000
    215      -5.4879      1.00000
    216      -5.4399      1.00000
    217      -5.4247      1.00000
    218      -5.4002      1.00000
    219      -5.3774      1.00000
    220      -5.3344      1.00000
    221      -5.3253      1.00000
    222      -5.3094      1.00000
    223      -5.2939      1.00000
    224      -5.2769      1.00000
    225      -5.2623      1.00000
    226      -5.2463      1.00000
    227      -5.2357      1.00000
    228      -5.1320      1.00000
    229      -4.9431      1.00000
    230      -4.5583      1.00000
    231      -4.4412      1.00000
    232      -4.3148      1.00000
    233      -4.2886      1.00000
    234      -3.9134      1.00000
    235      -3.3378      0.00000
    236      -3.1175      0.00000
    237      -3.0288      0.00000
    238      -2.7857      0.00000
    239      -1.7570      0.00000
    240      -1.6083      0.00000
    241      -1.5932      0.00000
    242      -1.5767      0.00000
    243      -1.5439      0.00000
    244      -1.5109      0.00000
    245      -0.3039      0.00000
    246      -0.1583      0.00000
    247      -0.1446      0.00000
    248      -0.1376      0.00000
    249      -0.1024      0.00000
    250      -0.0886      0.00000
    251      -0.0757      0.00000
    252      -0.0224      0.00000
    253       0.1273      0.00000
    254       0.1712      0.00000
    255       0.1926      0.00000
    256       0.2089      0.00000
    257       0.2631      0.00000
    258       0.3243      0.00000
    259       0.7486      0.00000
    260       0.8107      0.00000
    261       0.9096      0.00000
    262       0.9920      0.00000
    263       1.1200      0.00000
    264       1.1920      0.00000
    265       1.3025      0.00000
    266       1.3378      0.00000
    267       1.4405      0.00000
    268       1.4808      0.00000
    269       1.5451      0.00000
    270       1.5870      0.00000
    271       1.6274      0.00000
    272       1.6883      0.00000
    273       1.7507      0.00000
    274       1.7720      0.00000
    275       1.8339      0.00000
    276       1.8645      0.00000
    277       1.8943      0.00000
    278       1.9275      0.00000
    279       1.9497      0.00000
    280       1.9542      0.00000
    281       1.9780      0.00000
    282       1.9919      0.00000
    283       2.0197      0.00000
    284       2.0435      0.00000
    285       2.0761      0.00000
    286       2.1064      0.00000
    287       2.1249      0.00000
    288       2.1964      0.00000
    289       2.2338      0.00000
    290       2.2780      0.00000
    291       2.3454      0.00000
    292       2.3609      0.00000
    293       2.4115      0.00000
    294       2.4481      0.00000
    295       2.4995      0.00000
    296       2.5410      0.00000
    297       2.5831      0.00000
    298       2.6248      0.00000
    299       2.6998      0.00000
    300       2.7393      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -26.1735      1.00000
      2     -25.9217      1.00000
      3     -25.9132      1.00000
      4     -25.8769      1.00000
      5     -25.8727      1.00000
      6     -25.8536      1.00000
      7     -25.8491      1.00000
      8     -25.8306      1.00000
      9     -25.8269      1.00000
     10     -25.8040      1.00000
     11     -25.7826      1.00000
     12     -25.7411      1.00000
     13     -23.9657      1.00000
     14     -23.7726      1.00000
     15     -23.6982      1.00000
     16     -23.6728      1.00000
     17     -23.6646      1.00000
     18     -23.6562      1.00000
     19     -23.6224      1.00000
     20     -23.6043      1.00000
     21     -23.5994      1.00000
     22     -23.5958      1.00000
     23     -23.5773      1.00000
     24     -23.5258      1.00000
     25     -22.5279      1.00000
     26     -21.8452      1.00000
     27     -21.6631      1.00000
     28     -20.4875      1.00000
     29     -20.3278      1.00000
     30     -20.3188      1.00000
     31     -20.2902      1.00000
     32     -20.2745      1.00000
     33     -20.2643      1.00000
     34     -18.1662      1.00000
     35     -18.0058      1.00000
     36     -17.9945      1.00000
     37     -17.9609      1.00000
     38     -17.9478      1.00000
     39     -17.9343      1.00000
     40     -17.5688      1.00000
     41     -17.4106      1.00000
     42     -17.4043      1.00000
     43     -17.3764      1.00000
     44     -17.3593      1.00000
     45     -17.3495      1.00000
     46     -15.4446      1.00000
     47     -15.3115      1.00000
     48     -15.2737      1.00000
     49     -15.2578      1.00000
     50     -15.2250      1.00000
     51     -15.2188      1.00000
     52     -14.0602      1.00000
     53     -13.9115      1.00000
     54     -13.8964      1.00000
     55     -13.8689      1.00000
     56     -13.8526      1.00000
     57     -13.8422      1.00000
     58     -13.4935      1.00000
     59     -13.4172      1.00000
     60     -13.3210      1.00000
     61     -13.3132      1.00000
     62     -13.2486      1.00000
     63     -13.2069      1.00000
     64     -12.7253      1.00000
     65     -12.6201      1.00000
     66     -12.5793      1.00000
     67     -12.5613      1.00000
     68     -12.5243      1.00000
     69     -12.5162      1.00000
     70     -11.9041      1.00000
     71     -11.7805      1.00000
     72     -11.7256      1.00000
     73     -11.6999      1.00000
     74     -11.6872      1.00000
     75     -11.6590      1.00000
     76     -11.6181      1.00000
     77     -11.5785      1.00000
     78     -11.5637      1.00000
     79     -11.5500      1.00000
     80     -11.5317      1.00000
     81     -11.4522      1.00000
     82     -11.4022      1.00000
     83     -11.3078      1.00000
     84     -11.2799      1.00000
     85     -11.2304      1.00000
     86     -11.2037      1.00000
     87     -11.0825      1.00000
     88     -10.8515      1.00000
     89     -10.7741      1.00000
     90     -10.7353      1.00000
     91     -10.6994      1.00000
     92     -10.6807      1.00000
     93     -10.6669      1.00000
     94     -10.5774      1.00000
     95     -10.1743      1.00000
     96     -10.0902      1.00000
     97     -10.0713      1.00000
     98     -10.0345      1.00000
     99     -10.0115      1.00000
    100      -9.9986      1.00000
    101      -9.9848      1.00000
    102      -9.9543      1.00000
    103      -9.9445      1.00000
    104      -9.9082      1.00000
    105      -9.8725      1.00000
    106      -9.8555      1.00000
    107      -9.8538      1.00000
    108      -9.8233      1.00000
    109      -9.7959      1.00000
    110      -9.7823      1.00000
    111      -9.7745      1.00000
    112      -9.7541      1.00000
    113      -9.7464      1.00000
    114      -9.7289      1.00000
    115      -9.7156      1.00000
    116      -9.7098      1.00000
    117      -9.6901      1.00000
    118      -9.6786      1.00000
    119      -9.6718      1.00000
    120      -9.6577      1.00000
    121      -9.6438      1.00000
    122      -9.5261      1.00000
    123      -9.4734      1.00000
    124      -9.3155      1.00000
    125      -9.2986      1.00000
    126      -9.2871      1.00000
    127      -9.2688      1.00000
    128      -9.2144      1.00000
    129      -9.1724      1.00000
    130      -9.1326      1.00000
    131      -9.1145      1.00000
    132      -9.1088      1.00000
    133      -9.1001      1.00000
    134      -9.0784      1.00000
    135      -9.0715      1.00000
    136      -9.0607      1.00000
    137      -9.0423      1.00000
    138      -9.0328      1.00000
    139      -8.9866      1.00000
    140      -8.9598      1.00000
    141      -8.9292      1.00000
    142      -8.9055      1.00000
    143      -8.7587      1.00000
    144      -8.7323      1.00000
    145      -8.7016      1.00000
    146      -8.6915      1.00000
    147      -8.6265      1.00000
    148      -8.6032      1.00000
    149      -8.4735      1.00000
    150      -8.4141      1.00000
    151      -8.3869      1.00000
    152      -8.3697      1.00000
    153      -8.3525      1.00000
    154      -8.2945      1.00000
    155      -8.2809      1.00000
    156      -8.2014      1.00000
    157      -8.1883      1.00000
    158      -8.1741      1.00000
    159      -8.1624      1.00000
    160      -8.0702      1.00000
    161      -8.0225      1.00000
    162      -7.8812      1.00000
    163      -7.8621      1.00000
    164      -7.7984      1.00000
    165      -7.7842      1.00000
    166      -7.7582      1.00000
    167      -7.7160      1.00000
    168      -7.6334      1.00000
    169      -7.5861      1.00000
    170      -7.5470      1.00000
    171      -7.5130      1.00000
    172      -7.4662      1.00000
    173      -7.2477      1.00000
    174      -7.2245      1.00000
    175      -7.1036      1.00000
    176      -7.0701      1.00000
    177      -7.0311      1.00000
    178      -7.0132      1.00000
    179      -6.9913      1.00000
    180      -6.9832      1.00000
    181      -6.8614      1.00000
    182      -6.8386      1.00000
    183      -6.7694      1.00000
    184      -6.6978      1.00000
    185      -6.5752      1.00000
    186      -6.4944      1.00000
    187      -6.4703      1.00000
    188      -6.3948      1.00000
    189      -6.3068      1.00000
    190      -6.2710      1.00000
    191      -6.2535      1.00000
    192      -6.2260      1.00000
    193      -6.1783      1.00000
    194      -6.1443      1.00000
    195      -6.0979      1.00000
    196      -6.0915      1.00000
    197      -6.0661      1.00000
    198      -6.0070      1.00000
    199      -5.9799      1.00000
    200      -5.8764      1.00000
    201      -5.8076      1.00000
    202      -5.7723      1.00000
    203      -5.7563      1.00000
    204      -5.7387      1.00000
    205      -5.7150      1.00000
    206      -5.7015      1.00000
    207      -5.6902      1.00000
    208      -5.6460      1.00000
    209      -5.6185      1.00000
    210      -5.5747      1.00000
    211      -5.5548      1.00000
    212      -5.5426      1.00000
    213      -5.5129      1.00000
    214      -5.4925      1.00000
    215      -5.4796      1.00000
    216      -5.4398      1.00000
    217      -5.4335      1.00000
    218      -5.4001      1.00000
    219      -5.3811      1.00000
    220      -5.3343      1.00000
    221      -5.3258      1.00000
    222      -5.3110      1.00000
    223      -5.2953      1.00000
    224      -5.2732      1.00000
    225      -5.2623      1.00000
    226      -5.2467      1.00000
    227      -5.2352      1.00000
    228      -5.1326      1.00000
    229      -4.9430      1.00000
    230      -4.5580      1.00000
    231      -4.4412      1.00000
    232      -4.3148      1.00000
    233      -4.2887      1.00000
    234      -3.9134      1.00000
    235      -3.3378      0.00000
    236      -3.1175      0.00000
    237      -3.0288      0.00000
    238      -2.7857      0.00000
    239      -1.7541      0.00000
    240      -1.6177      0.00000
    241      -1.5971      0.00000
    242      -1.5741      0.00000
    243      -1.5339      0.00000
    244      -1.5132      0.00000
    245      -0.3038      0.00000
    246      -0.1588      0.00000
    247      -0.1439      0.00000
    248      -0.1374      0.00000
    249      -0.1021      0.00000
    250      -0.0883      0.00000
    251      -0.0762      0.00000
    252      -0.0164      0.00000
    253       0.1185      0.00000
    254       0.1633      0.00000
    255       0.1855      0.00000
    256       0.2087      0.00000
    257       0.2739      0.00000
    258       0.3335      0.00000
    259       0.7191      0.00000
    260       0.8608      0.00000
    261       0.8962      0.00000
    262       0.9889      0.00000
    263       1.1070      0.00000
    264       1.2158      0.00000
    265       1.2992      0.00000
    266       1.3257      0.00000
    267       1.4122      0.00000
    268       1.5033      0.00000
    269       1.5324      0.00000
    270       1.5842      0.00000
    271       1.6283      0.00000
    272       1.6977      0.00000
    273       1.7821      0.00000
    274       1.7919      0.00000
    275       1.8074      0.00000
    276       1.8418      0.00000
    277       1.8926      0.00000
    278       1.9110      0.00000
    279       1.9415      0.00000
    280       1.9622      0.00000
    281       1.9755      0.00000
    282       2.0037      0.00000
    283       2.0354      0.00000
    284       2.0488      0.00000
    285       2.0864      0.00000
    286       2.1179      0.00000
    287       2.1398      0.00000
    288       2.1888      0.00000
    289       2.2052      0.00000
    290       2.2839      0.00000
    291       2.3413      0.00000
    292       2.3854      0.00000
    293       2.4016      0.00000
    294       2.4593      0.00000
    295       2.4688      0.00000
    296       2.5309      0.00000
    297       2.5690      0.00000
    298       2.6366      0.00000
    299       2.6949      0.00000
    300       2.7510      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
-14.102   0.011   0.003  -0.004   0.001 -14.229   0.011   0.003
  0.011 -14.101   0.003  -0.005   0.002   0.011 -14.227   0.003
  0.003   0.003 -14.114   0.006   0.007   0.003   0.003 -14.240
 -0.004  -0.005   0.006 -14.114   0.009  -0.004  -0.005   0.006
  0.001   0.002   0.007   0.009 -14.093   0.001   0.002   0.006
-14.229   0.011   0.003  -0.004   0.001 -14.294   0.010   0.003
  0.011 -14.227   0.003  -0.005   0.002   0.010 -14.292   0.002
  0.003   0.003 -14.240   0.006   0.006   0.003   0.002 -14.304
 -0.004  -0.005   0.006 -14.239   0.009  -0.003  -0.005   0.006
  0.001   0.002   0.006   0.009 -14.220   0.001   0.002   0.006
  0.000   0.000   0.001  -0.001   0.001   0.000  -0.000   0.000
  0.001   0.000   0.001  -0.002   0.002   0.001  -0.000   0.001
  0.000   0.006   0.005  -0.000   0.008   0.000   0.005   0.004
 -0.000  -0.005   0.005  -0.000  -0.003  -0.000  -0.004   0.005
 -0.005  -0.000  -0.000   0.001   0.000  -0.005  -0.000  -0.000
  0.000   0.006   0.005  -0.000   0.008   0.000   0.005   0.004
 -0.000  -0.005   0.006  -0.000  -0.002  -0.000  -0.005   0.005
 -0.006  -0.000  -0.000   0.002   0.000  -0.005  -0.000  -0.000
 pseudopotential strength for first ion, spin component:           2
-14.096   0.008   0.004  -0.006   0.001 -14.223   0.008   0.004
  0.008 -14.095   0.002  -0.003   0.002   0.008 -14.222   0.002
  0.004   0.002 -14.111   0.006   0.007   0.004   0.002 -14.237
 -0.006  -0.003   0.006 -14.109   0.009  -0.006  -0.003   0.005
  0.001   0.002   0.007   0.009 -14.090   0.001   0.002   0.006
-14.223   0.008   0.004  -0.006   0.001 -14.288   0.008   0.003
  0.008 -14.222   0.002  -0.003   0.002   0.008 -14.287   0.002
  0.004   0.002 -14.237   0.005   0.006   0.003   0.002 -14.301
 -0.006  -0.003   0.005 -14.235   0.009  -0.005  -0.003   0.005
  0.001   0.002   0.006   0.009 -14.217   0.001   0.002   0.006
  0.000   0.001   0.001  -0.001   0.001   0.000   0.000   0.000
  0.000   0.001   0.001  -0.001   0.002   0.000   0.001   0.001
 -0.000   0.006   0.005  -0.000   0.008  -0.000   0.006   0.004
 -0.000  -0.005   0.005  -0.000  -0.003  -0.000  -0.005   0.005
 -0.005  -0.000  -0.000   0.001   0.000  -0.005  -0.000  -0.000
 -0.000   0.007   0.005  -0.000   0.008  -0.000   0.006   0.004
 -0.000  -0.005   0.006  -0.000  -0.002   0.000  -0.005   0.005
 -0.006  -0.000  -0.000   0.002   0.000  -0.006   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  3.314   0.049  -0.079  -0.889   0.197  -1.321  -0.044   0.077   0.867  -0.191   0.010  -0.004   0.049  -0.041   0.339  -0.010
  0.049   5.012   1.008  -0.133  -0.094  -0.044  -2.958  -0.979   0.124   0.079   0.187  -0.056   0.710   0.430  -0.041  -0.143
 -0.079   1.008   3.402   0.149   0.077   0.077  -0.979  -1.404  -0.143  -0.071   0.146  -0.045   0.376   0.214  -0.085  -0.071
 -0.889  -0.133   0.149   4.869   0.083   0.867   0.124  -0.143  -2.844  -0.082  -0.110   0.022  -0.037  -0.095  -0.871   0.007
  0.197  -0.094   0.077   0.083   5.432  -0.191   0.079  -0.071  -0.082  -3.384   0.012  -0.023   0.576  -0.799   0.006  -0.106
 -1.321  -0.044   0.077   0.867  -0.191   1.330   0.040  -0.075  -0.845   0.184  -0.008   0.004  -0.045   0.038  -0.319   0.010
 -0.044  -2.958  -0.979   0.124   0.079   0.040   2.906   0.948  -0.115  -0.063  -0.184   0.060  -0.686  -0.405   0.038   0.159
  0.077  -0.979  -1.404  -0.143  -0.071  -0.075   0.948   1.408   0.137   0.065  -0.143   0.049  -0.365  -0.208   0.081   0.081
  0.867   0.124  -0.143  -2.844  -0.082  -0.845  -0.115   0.137   2.818   0.081   0.107  -0.027   0.034   0.093   0.832  -0.008
 -0.191   0.079  -0.071  -0.082  -3.384   0.184  -0.063   0.065   0.081   3.336  -0.008   0.021  -0.560   0.767  -0.004   0.122
  0.010   0.187   0.146  -0.110   0.012  -0.008  -0.184  -0.143   0.107  -0.008   2.746  -0.832   0.022  -0.025   0.005   0.003
 -0.004  -0.056  -0.045   0.022  -0.023   0.004   0.060   0.049  -0.027   0.021  -0.832   0.283   0.015   0.002   0.000  -0.004
  0.049   0.710   0.376  -0.037   0.576  -0.045  -0.686  -0.365   0.034  -0.560   0.022   0.015   0.430  -0.021  -0.001  -0.103
 -0.041   0.430   0.214  -0.095  -0.799   0.038  -0.405  -0.208   0.093   0.767  -0.025   0.002  -0.021   0.398   0.014   0.006
  0.339  -0.041  -0.085  -0.871   0.006  -0.319   0.038   0.081   0.832  -0.004   0.005   0.000  -0.001   0.014   0.429   0.000
 -0.010  -0.143  -0.071   0.007  -0.106   0.010   0.159   0.081  -0.008   0.122   0.003  -0.004  -0.103   0.006   0.000   0.029
  0.007  -0.102  -0.036   0.019   0.166  -0.007   0.105   0.042  -0.022  -0.181   0.005  -0.001   0.006  -0.093  -0.004  -0.002
 -0.086   0.007   0.018   0.188  -0.002   0.088  -0.007  -0.019  -0.203   0.001  -0.000  -0.000   0.000  -0.004  -0.101  -0.000
 total augmentation occupancy for first ion, spin component:           2
  0.043  -0.046   0.009  -0.034  -0.008  -0.035   0.039  -0.007   0.028   0.007  -0.008  -0.000  -0.008   0.004  -0.001   0.001
 -0.046   0.042  -0.008   0.036   0.006   0.039  -0.034   0.007  -0.030  -0.005   0.006  -0.001   0.007  -0.004   0.002  -0.001
  0.009  -0.008   0.001  -0.007  -0.003  -0.007   0.007   0.000   0.006   0.003  -0.003  -0.000  -0.003   0.001  -0.000   0.000
 -0.034   0.036  -0.007   0.028   0.006   0.028  -0.030   0.006  -0.022  -0.005   0.006   0.000   0.006  -0.004   0.002  -0.001
 -0.008   0.006  -0.003   0.006  -0.003   0.007  -0.005   0.003  -0.005   0.004  -0.001  -0.001  -0.001  -0.000   0.001  -0.000
 -0.035   0.039  -0.007   0.028   0.007   0.027  -0.032   0.006  -0.023  -0.006   0.007  -0.000   0.007  -0.004   0.001  -0.001
  0.039  -0.034   0.007  -0.030  -0.005  -0.032   0.027  -0.006   0.025   0.004  -0.005   0.001  -0.005   0.003  -0.002   0.001
 -0.007   0.007   0.000   0.006   0.003   0.006  -0.006  -0.001  -0.005  -0.003   0.003   0.000   0.002  -0.001   0.000  -0.000
  0.028  -0.030   0.006  -0.022  -0.005  -0.023   0.025  -0.005   0.018   0.004  -0.006  -0.000  -0.005   0.003  -0.001   0.001
  0.007  -0.005   0.003  -0.005   0.004  -0.006   0.004  -0.003   0.004  -0.005   0.002   0.001   0.001   0.000  -0.001   0.000
 -0.008   0.006  -0.003   0.006  -0.001   0.007  -0.005   0.003  -0.006   0.002  -0.001  -0.000   0.000  -0.001   0.001  -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
 -0.008   0.007  -0.003   0.006  -0.001   0.007  -0.005   0.002  -0.005   0.001   0.000  -0.000   0.000  -0.001   0.001  -0.000
  0.004  -0.004   0.001  -0.004  -0.000  -0.004   0.003  -0.001   0.003   0.000  -0.001   0.000  -0.001   0.000  -0.000   0.000
 -0.001   0.002  -0.000   0.002   0.001   0.001  -0.002   0.000  -0.001  -0.001   0.001  -0.000   0.001  -0.000  -0.000  -0.000
  0.001  -0.001   0.000  -0.001  -0.000  -0.001   0.001  -0.000   0.001   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   0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.426   0.462   9.898  10.786
  2        0.433   0.482   9.902  10.817
  3        0.422   0.457   9.898  10.778
  4        0.428   0.467   9.898  10.793
  5        0.424   0.459   9.896  10.780
  6        0.429   0.470   9.899  10.798
  7        0.398   0.557   8.182   9.137
  8        0.345   0.422   8.192   8.959
  9        0.642   0.047   0.000   0.689
 10        0.641   0.047   0.000   0.688
 11        0.642   0.047   0.000   0.689
 12        0.641   0.047   0.000   0.688
 13        0.641   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        0.642   0.048   0.000   0.689
 18        0.642   0.047   0.000   0.688
 19        0.642   0.047   0.000   0.689
 20        0.641   0.047   0.000   0.688
 21        0.641   0.047   0.000   0.688
 22        0.641   0.047   0.000   0.688
 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        0.641   0.047   0.000   0.689
 33        0.628   0.119   0.000   0.747
 34        0.871   1.767   0.000   2.638
 35        0.871   1.767   0.000   2.639
 36        0.872   1.770   0.000   2.641
 37        0.872   1.769   0.000   2.641
 38        0.872   1.769   0.000   2.641
 39        0.872   1.770   0.000   2.642
 40        0.870   1.766   0.000   2.636
 41        0.872   1.768   0.000   2.640
 42        0.872   1.768   0.000   2.639
 43        0.870   1.767   0.000   2.637
 44        0.871   1.769   0.000   2.640
 45        0.872   1.769   0.000   2.641
 46        0.871   1.769   0.000   2.640
 47        0.871   1.767   0.000   2.638
 48        0.872   1.770   0.000   2.641
 49        0.872   1.769   0.000   2.640
 50        0.872   1.769   0.000   2.640
 51        0.871   1.769   0.000   2.640
 52        0.871   1.769   0.000   2.640
 53        0.870   1.765   0.000   2.635
 54        0.870   1.766   0.000   2.636
 55        0.871   1.770   0.000   2.641
 56        0.872   1.770   0.000   2.642
 57        0.872   1.769   0.000   2.641
 58        0.863   1.692   0.000   2.554
 59        0.865   1.768   0.000   2.634
 60        0.862   1.692   0.000   2.554
 61        0.867   1.770   0.000   2.637
 62        0.862   1.692   0.000   2.554
 63        0.867   1.770   0.000   2.638
 64        0.862   1.689   0.000   2.551
 65        0.866   1.766   0.000   2.632
 66        0.860   1.688   0.000   2.548
 67        0.865   1.762   0.000   2.627
 68        0.862   1.690   0.000   2.552
 69        0.867   1.769   0.000   2.636
 70        0.861   1.692   0.000   2.553
 71        0.867   1.766   0.000   2.632
 72        0.862   1.691   0.000   2.554
 73        0.867   1.771   0.000   2.638
 74        0.862   1.691   0.000   2.553
 75        0.866   1.770   0.000   2.636
 76        0.861   1.688   0.000   2.549
 77        0.865   1.766   0.000   2.632
 78        0.861   1.692   0.000   2.553
 79        0.866   1.765   0.000   2.631
 80        0.862   1.692   0.000   2.554
 81        0.867   1.771   0.000   2.638
 82        1.553   3.447   0.000   5.001
 83        1.548   3.456   0.000   5.004
 84        1.573   3.538   0.000   5.111
 85        1.570   3.572   0.000   5.142
 86        1.567   3.573   0.000   5.140
 87        1.567   3.574   0.000   5.141
 88        1.567   3.574   0.000   5.142
 89        1.567   3.574   0.000   5.140
 90        1.574   3.533   0.000   5.108
 91        1.569   3.575   0.000   5.144
 92        1.566   3.586   0.000   5.153
 93        1.571   3.546   0.000   5.117
 94        1.567   3.573   0.000   5.140
 95        1.567   3.575   0.000   5.141
 96        1.568   3.564   0.000   5.131
 97        1.568   3.572   0.000   5.140
 98        1.567   3.573   0.000   5.140
 99        1.567   3.576   0.000   5.143
100        1.567   3.575   0.000   5.142
101        1.567   3.572   0.000   5.139
102        1.566   3.562   0.000   5.129
103        1.568   3.572   0.000   5.140
104        1.567   3.576   0.000   5.142
105        1.569   3.557   0.000   5.126
106        1.566   3.576   0.000   5.142
107        1.567   3.576   0.000   5.143
108        1.575   3.470   0.000   5.045
------------------------------------------------
tot      103.284 184.988  75.766 364.038
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.001  -0.000   0.004   0.004
  2        0.000   0.002   0.006   0.009
  3       -0.001  -0.000   0.005   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   0.013   0.695   0.712
  8        0.004   0.033   1.500   1.537
  9        0.000   0.000   0.000   0.000
 10        0.000  -0.000   0.000   0.000
 11        0.000   0.000   0.000   0.000
 12        0.000   0.000   0.000   0.000
 13        0.000   0.000   0.000   0.000
 14        0.000   0.000   0.000   0.000
 15        0.000   0.000   0.000   0.000
 16        0.000   0.000   0.000   0.000
 17        0.000   0.000   0.000   0.000
 18        0.000   0.000   0.000   0.000
 19        0.000   0.000   0.000   0.000
 20        0.000   0.000   0.000   0.000
 21        0.000   0.000   0.000   0.000
 22        0.000  -0.000   0.000   0.000
 23        0.000   0.000   0.000   0.000
 24        0.000   0.000   0.000   0.000
 25        0.000   0.000   0.000   0.000
 26        0.000   0.000   0.000   0.000
 27       -0.000   0.000   0.000  -0.000
 28        0.000  -0.000   0.000   0.000
 29        0.000  -0.000   0.000   0.000
 30        0.000   0.000   0.000   0.000
 31        0.000   0.000   0.000   0.000
 32        0.000   0.000   0.000   0.000
 33        0.000  -0.000   0.000   0.000
 34        0.000   0.000   0.000   0.000
 35        0.000   0.000   0.000   0.000
 36       -0.000   0.000   0.000   0.000
 37       -0.000   0.000   0.000   0.000
 38       -0.000   0.000   0.000   0.000
 39       -0.000   0.000   0.000   0.000
 40        0.000   0.001   0.000   0.001
 41        0.000   0.000   0.000   0.000
 42        0.000  -0.000   0.000  -0.000
 43        0.000   0.000   0.000   0.000
 44       -0.000   0.000   0.000   0.000
 45       -0.000   0.000   0.000  -0.000
 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   0.000   0.000   0.000
 52       -0.000  -0.000   0.000  -0.000
 53        0.000   0.000   0.000   0.000
 54        0.000   0.000   0.000   0.000
 55        0.000  -0.001   0.000  -0.001
 56       -0.000   0.000   0.000   0.000
 57       -0.000   0.000   0.000   0.000
 58       -0.000  -0.002   0.000  -0.002
 59        0.000   0.000   0.000   0.001
 60       -0.000  -0.000   0.000  -0.000
 61        0.000   0.001   0.000   0.001
 62       -0.000  -0.000   0.000  -0.000
 63        0.000   0.001   0.000   0.001
 64       -0.000  -0.002   0.000  -0.002
 65        0.001   0.001   0.000   0.002
 66       -0.000  -0.001   0.000  -0.001
 67       -0.000  -0.001   0.000  -0.001
 68       -0.000  -0.000   0.000  -0.000
 69        0.000   0.001   0.000   0.001
 70       -0.000  -0.002   0.000  -0.003
 71        0.001   0.003   0.000   0.004
 72       -0.000  -0.000   0.000  -0.000
 73        0.000   0.000   0.000   0.000
 74       -0.000  -0.000   0.000  -0.000
 75        0.000   0.000   0.000   0.000
 76       -0.000  -0.002   0.000  -0.002
 77        0.001   0.003   0.000   0.004
 78       -0.001  -0.003   0.000  -0.004
 79        0.002   0.007   0.000   0.009
 80       -0.000  -0.000   0.000  -0.000
 81        0.000   0.000   0.000   0.001
 82        0.008   0.136   0.000   0.144
 83        0.006   0.099   0.000   0.105
 84        0.001   0.028   0.000   0.029
 85       -0.000   0.001   0.000   0.001
 86        0.000   0.004   0.000   0.004
 87        0.000   0.003   0.000   0.003
 88        0.000   0.003   0.000   0.003
 89        0.000   0.004   0.000   0.004
 90        0.001   0.040   0.000   0.041
 91       -0.000   0.000   0.000   0.000
 92       -0.000   0.000   0.000   0.000
 93        0.000   0.000   0.000   0.001
 94        0.000   0.002   0.000   0.002
 95        0.000   0.002   0.000   0.002
 96        0.003   0.055   0.000   0.058
 97        0.000   0.001   0.000   0.001
 98        0.000   0.001   0.000   0.001
 99        0.000   0.002   0.000   0.002
100        0.000   0.002   0.000   0.002
101        0.000   0.001   0.000   0.001
102        0.002   0.053   0.000   0.055
103        0.000   0.002   0.000   0.002
104        0.000   0.002   0.000   0.002
105        0.005   0.097   0.000   0.102
106        0.000   0.002   0.000   0.002
107        0.000   0.002   0.000   0.002
108        0.000  -0.021   0.000  -0.020
------------------------------------------------
tot        0.038   0.575   2.222   2.835
 
    FORLOC:  cpu time    0.0680: real time    0.0670
    FORNL :  cpu time   13.3008: real time   13.3122
    STRESS:  cpu time   19.2332: real time   19.2536
    FORCOR:  cpu time    0.4640: real time    0.4650
    OFIELD:  cpu time    0.0000: real time    0.0022

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -5.57055

 E6    (eV) :    -3.7917
 E8    (eV) :    -1.7788
 % E8        : 31.93
    FORVDW:  cpu time    0.6160: real time    0.6254

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   275.64326   275.64326   275.64326
  Ewald   10903.99500 11542.44294 11026.88275  -164.61541   293.71761    11.69185
  Hartree 20298.31132 20833.95939 20275.64872  -136.59354   294.37975  -108.26644
  E(xc)   -2150.26014 -2149.67411 -2149.15335    -0.14329    -0.01392     0.71123
  Local  -36344.08452-37504.97599-36422.25517   302.65567  -593.37809   110.82949
  n-local -1100.54086 -1102.24074 -1100.88329    -0.12841    -1.10465    -0.02922
  augment   758.53598   752.78295   751.21664    -1.42762     1.34638    -3.44958
  Kinetic  7358.76121  7351.95573  7340.52101    -0.14076     5.75297   -12.77390
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -3.22762    -3.24235    -3.20874    -0.00704    -0.02513     0.01918
  -------------------------------------------------------------------------------------
  Total      -2.86637    -3.34891    -5.58817    -0.40041     0.67493    -1.26739
  in kB      -1.04767    -1.22404    -2.04250    -0.14635     0.24669    -0.46323
  external pressure =       -1.44 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     4383.48
      direct lattice vectors                 reciprocal lattice vectors
    18.435700000  0.000000000  0.000000000     0.054242584 -0.030882736 -0.021849487
     9.057517219 15.908666280  0.000000000     0.000000000  0.062858821 -0.022465395
     9.061650177  5.341629912 14.946034196     0.000000000  0.000000000  0.066907381

  length of vectors
    18.435700000 18.306400001 18.276500000     0.066131697  0.066752717  0.066907381


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.414E+02 0.731E+03 -.225E+03   0.415E+02 -.728E+03 0.224E+03   -.146E+00 -.261E+01 0.119E+01
   -.953E+01 0.298E+01 0.781E+03   0.915E+01 -.261E+01 -.778E+03   0.377E+00 -.378E+00 -.320E+01
   -.662E+03 -.325E+03 -.223E+03   0.660E+03 0.325E+03 0.222E+03   0.237E+01 0.761E+00 0.896E+00
   -.370E+02 -.655E+03 0.205E+03   0.372E+02 0.653E+03 -.205E+03   -.203E+00 0.200E+01 -.436E+00
   0.547E+03 0.350E+03 0.225E+03   -.545E+03 -.349E+03 -.225E+03   -.174E+01 -.668E+00 -.452E+00
   -.292E+02 -.656E+01 -.679E+03   0.294E+02 0.635E+01 0.678E+03   -.186E+00 0.204E+00 0.194E+01
   0.565E+03 -.323E+03 -.225E+03   -.561E+03 0.321E+03 0.224E+03   -.384E+01 0.151E+01 0.670E+00
   -.608E+03 0.244E+03 0.127E+03   0.603E+03 -.244E+03 -.127E+03   0.541E+01 0.421E+00 0.618E+00
   0.527E+02 -.765E+02 0.317E+01   -.531E+02 0.820E+02 -.509E+01   0.363E+00 -.556E+01 0.192E+01
   -.424E+02 0.846E+02 0.392E+00   0.471E+02 -.878E+02 -.206E+01   -.472E+01 0.315E+01 0.166E+01
   0.451E+02 0.263E+02 0.781E+02   -.498E+02 -.290E+02 -.804E+02   0.469E+01 0.272E+01 0.235E+01
   -.472E+02 -.279E+02 -.736E+02   0.474E+02 0.280E+02 0.795E+02   -.258E+00 -.193E+00 -.589E+01
   0.454E+00 0.551E+02 -.738E+02   -.541E+00 -.554E+02 0.797E+02   0.899E-01 0.316E+00 -.589E+01
   -.746E+00 -.518E+02 0.780E+02   0.733E+00 0.572E+02 -.803E+02   0.130E-01 -.542E+01 0.235E+01
   0.929E+02 -.817E+01 0.503E+01   -.979E+02 0.587E+01 -.710E+01   0.500E+01 0.230E+01 0.207E+01
   -.949E+02 -.507E+01 -.164E+01   0.100E+03 0.253E+01 -.572E-01   -.507E+01 0.255E+01 0.169E+01
   -.390E+02 0.287E+02 0.796E+02   0.436E+02 -.316E+02 -.819E+02   -.465E+01 0.289E+01 0.227E+01
   0.464E+02 -.333E+02 -.734E+02   -.466E+02 0.338E+02 0.793E+02   0.240E+00 -.559E+00 -.585E+01
   0.444E+02 0.820E+02 -.100E+01   -.491E+02 -.851E+02 -.779E+00   0.470E+01 0.309E+01 0.179E+01
   -.478E+02 -.796E+02 -.167E+01   0.481E+02 0.852E+02 -.826E-01   -.285E+00 -.563E+01 0.176E+01
   -.446E+02 0.803E+02 -.136E+01   0.449E+02 -.859E+02 0.326E+01   -.319E+00 0.557E+01 -.191E+01
   0.481E+02 -.790E+02 0.209E+01   -.528E+02 0.822E+02 -.280E+00   0.463E+01 -.320E+01 -.181E+01
   0.459E+02 0.274E+02 0.760E+02   -.462E+02 -.277E+02 -.819E+02   0.250E+00 0.221E+00 0.589E+01
   -.443E+02 -.268E+02 -.757E+02   0.490E+02 0.295E+02 0.780E+02   -.468E+01 -.273E+01 -.235E+01
   -.449E+02 -.806E+02 0.133E+00   0.496E+02 0.837E+02 0.166E+01   -.469E+01 -.310E+01 -.179E+01
   0.460E+02 0.806E+02 0.578E+00   -.463E+02 -.862E+02 0.116E+01   0.281E+00 0.563E+01 -.173E+01
   -.412E+02 0.312E+02 0.757E+02   0.415E+02 -.318E+02 -.815E+02   -.225E+00 0.582E+00 0.585E+01
   0.456E+02 -.313E+02 -.735E+02   -.502E+02 0.342E+02 0.758E+02   0.460E+01 -.294E+01 -.226E+01
   0.924E+02 -.112E+01 0.208E+01   -.975E+02 0.357E+01 -.290E+00   0.506E+01 -.245E+01 -.179E+01
   -.930E+02 0.123E+01 -.534E+01   0.980E+02 0.106E+01 0.746E+01   -.500E+01 -.229E+01 -.213E+01
   -.159E+01 -.533E+02 0.754E+02   0.169E+01 0.537E+02 -.813E+02   -.101E+00 -.320E+00 0.589E+01
   0.328E+00 0.523E+02 -.753E+02   -.316E+00 -.577E+02 0.777E+02   -.101E-01 0.541E+01 -.235E+01
   0.517E+02 0.476E+02 -.147E+03   -.560E+02 -.530E+02 0.152E+03   0.425E+01 0.541E+01 -.439E+01
   0.138E+03 -.153E+03 0.175E+01   -.139E+03 0.155E+03 -.221E+01   0.539E+00 -.178E+01 0.460E+00
   -.694E+02 0.199E+03 -.488E+01   0.708E+02 -.201E+03 0.454E+01   -.146E+01 0.138E+01 0.329E+00
   0.854E+02 0.497E+02 0.185E+03   -.868E+02 -.505E+02 -.186E+03   0.145E+01 0.815E+00 0.103E+01
   -.116E+03 -.695E+02 -.148E+03   0.117E+03 0.697E+02 0.150E+03   -.350E+00 -.198E+00 -.192E+01
   0.473E+00 0.137E+03 -.149E+03   -.485E+00 -.138E+03 0.151E+03   0.136E-01 0.415E+00 -.191E+01
   -.248E+01 -.969E+02 0.184E+03   0.246E+01 0.986E+02 -.185E+03   0.211E-01 -.166E+01 0.105E+01
   0.204E+03 -.431E+02 0.282E+01   -.206E+03 0.427E+02 -.333E+01   0.173E+01 0.459E+00 0.498E+00
   -.207E+03 -.365E+02 -.125E+02   0.209E+03 0.358E+02 0.122E+02   -.187E+01 0.695E+00 0.329E+00
   -.647E+02 0.531E+02 0.186E+03   0.663E+02 -.540E+02 -.187E+03   -.152E+01 0.937E+00 0.105E+01
   0.122E+03 -.824E+02 -.147E+03   -.122E+03 0.828E+02 0.149E+03   0.400E+00 -.321E+00 -.177E+01
   0.828E+02 0.189E+03 -.136E+02   -.843E+02 -.191E+03 0.132E+02   0.143E+01 0.124E+01 0.426E+00
   -.119E+03 -.165E+03 -.148E+02   0.120E+03 0.167E+03 0.143E+02   -.367E+00 -.188E+01 0.450E+00
   -.103E+03 0.176E+03 0.120E+02   0.103E+03 -.178E+03 -.116E+02   -.270E+00 0.189E+01 -.388E+00
   0.101E+03 -.175E+03 0.193E+02   -.102E+03 0.176E+03 -.188E+02   0.148E+01 -.131E+01 -.528E+00
   0.115E+03 0.673E+02 0.160E+03   -.115E+03 -.675E+02 -.162E+03   0.374E+00 0.249E+00 0.188E+01
   -.843E+02 -.520E+02 -.173E+03   0.857E+02 0.528E+02 0.174E+03   -.141E+01 -.845E+00 -.107E+01
   -.864E+02 -.183E+03 0.101E+02   0.878E+02 0.184E+03 -.968E+01   -.141E+01 -.129E+01 -.435E+00
   0.114E+03 0.171E+03 0.112E+02   -.114E+03 -.173E+03 -.108E+02   0.371E+00 0.186E+01 -.382E+00
   -.973E+02 0.742E+02 0.161E+03   0.976E+02 -.746E+02 -.163E+03   -.324E+00 0.392E+00 0.178E+01
   0.914E+02 -.625E+02 -.168E+03   -.928E+02 0.634E+02 0.169E+03   0.138E+01 -.947E+00 -.101E+01
   0.202E+03 0.420E+01 0.172E+02   -.204E+03 -.360E+01 -.168E+02   0.185E+01 -.609E+00 -.416E+00
   -.205E+03 0.963E+01 0.101E+01   0.207E+03 -.911E+01 -.527E+00   -.177E+01 -.515E+00 -.484E+00
   -.360E+01 -.131E+03 0.158E+03   0.362E+01 0.131E+03 -.160E+03   -.227E-01 -.433E+00 0.191E+01
   0.386E+00 0.102E+03 -.173E+03   -.392E+00 -.103E+03 0.174E+03   0.812E-02 0.165E+01 -.107E+01
   0.237E+03 0.147E+03 -.115E+03   -.242E+03 -.150E+03 0.117E+03   0.430E+01 0.237E+01 -.293E+01
   0.935E+02 0.578E+02 -.310E+02   -.944E+02 -.583E+02 0.315E+02   0.864E+00 0.469E+00 -.522E+00
   -.198E+03 -.110E+03 0.168E+03   0.202E+03 0.113E+03 -.172E+03   -.394E+01 -.236E+01 0.311E+01
   -.655E+02 -.382E+02 0.595E+02   0.659E+02 0.385E+02 -.599E+02   -.491E+00 -.296E+00 0.390E+00
   -.652E+01 0.228E+03 0.167E+03   0.652E+01 -.232E+03 -.170E+03   -.402E-02 0.461E+01 0.315E+01
   -.192E+01 0.778E+02 0.587E+02   0.193E+01 -.784E+02 -.591E+02   -.564E-02 0.608E+00 0.412E+00
   -.557E+01 -.285E+03 -.117E+03   0.508E+01 0.289E+03 0.121E+03   0.487E+00 -.431E+01 -.356E+01
   0.328E+00 -.110E+03 -.350E+02   -.381E+00 0.111E+03 0.356E+02   0.599E-01 -.665E+00 -.550E+00
   0.211E+03 -.118E+03 0.158E+03   -.215E+03 0.120E+03 -.161E+03   0.417E+01 -.220E+01 0.297E+01
   0.806E+02 -.440E+02 0.545E+02   -.812E+02 0.444E+02 -.549E+02   0.619E+00 -.342E+00 0.425E+00
   -.208E+03 0.121E+03 -.160E+03   0.211E+03 -.124E+03 0.163E+03   -.397E+01 0.228E+01 -.320E+01
   -.698E+02 0.420E+02 -.545E+02   0.703E+02 -.423E+02 0.549E+02   -.523E+00 0.292E+00 -.410E+00
   -.181E+03 -.962E+02 0.164E+03   0.184E+03 0.983E+02 -.167E+03   -.373E+01 -.206E+01 0.343E+01
   -.498E+02 -.261E+02 0.561E+02   0.502E+02 0.264E+02 -.565E+02   -.430E+00 -.252E+00 0.428E+00
   0.195E+03 0.111E+03 -.149E+03   -.199E+03 -.113E+03 0.152E+03   0.413E+01 0.229E+01 -.319E+01
   0.651E+02 0.362E+02 -.459E+02   -.657E+02 -.365E+02 0.463E+02   0.602E+00 0.330E+00 -.472E+00
   0.195E+03 -.107E+03 0.154E+03   -.199E+03 0.109E+03 -.157E+03   0.404E+01 -.222E+01 0.332E+01
   0.637E+02 -.328E+02 0.505E+02   -.643E+02 0.331E+02 -.509E+02   0.585E+00 -.329E+00 0.481E+00
   -.183E+03 0.117E+03 -.146E+03   0.187E+03 -.119E+03 0.149E+03   -.403E+01 0.225E+01 -.327E+01
   -.512E+02 0.356E+02 -.422E+02   0.517E+02 -.359E+02 0.426E+02   -.566E+00 0.324E+00 -.475E+00
   -.862E+01 0.216E+03 0.151E+03   0.862E+01 -.220E+03 -.154E+03   -.815E-02 0.435E+01 0.356E+01
   -.271E+01 0.648E+02 0.474E+02   0.271E+01 -.655E+02 -.480E+02   -.174E-02 0.679E+00 0.557E+00
   -.263E+01 -.220E+03 -.151E+03   0.246E+01 0.224E+03 0.154E+03   0.173E+00 -.466E+01 -.325E+01
   -.158E+01 -.712E+02 -.476E+02   0.155E+01 0.718E+02 0.481E+02   0.265E-01 -.655E+00 -.459E+00
   0.320E+02 -.129E+02 0.595E+02   -.349E+02 0.148E+02 -.595E+02   0.292E+01 -.194E+01 -.136E-01
   -.705E+02 0.164E+02 0.141E+01   0.720E+02 -.170E+02 -.180E+01   -.149E+01 0.601E+00 0.385E+00
   0.528E+03 -.442E+02 -.592E+02   -.548E+03 0.785E+02 0.454E+02   0.194E+02 -.343E+02 0.138E+02
   0.107E+03 0.491E+03 -.230E+03   -.786E+02 -.523E+03 0.232E+03   -.288E+02 0.323E+02 -.216E+01
   -.105E+03 -.741E+02 0.513E+03   0.806E+02 0.612E+02 -.543E+03   0.249E+02 0.129E+02 0.306E+02
   -.455E+03 -.222E+03 -.261E+02   0.470E+03 0.229E+03 0.644E+02   -.157E+02 -.683E+01 -.383E+02
   -.261E+02 0.509E+03 -.297E+02   0.270E+02 -.526E+03 0.676E+02   -.871E+00 0.175E+02 -.379E+02
   -.143E+01 0.130E+03 0.508E+03   0.854E+00 -.102E+03 -.538E+03   0.575E+00 -.283E+02 0.304E+02
   0.295E+03 -.469E+03 0.131E+01   -.333E+03 0.471E+03 -.192E+02   0.381E+02 -.118E+01 0.179E+02
   -.377E+03 -.348E+03 -.224E+03   0.419E+03 0.339E+03 0.227E+03   -.419E+02 0.854E+01 -.330E+01
   0.134E+03 -.764E+02 0.500E+03   -.110E+03 0.630E+02 -.531E+03   -.237E+02 0.134E+02 0.315E+02
   0.441E+03 -.252E+03 -.234E+02   -.455E+03 0.261E+03 0.611E+02   0.147E+02 -.902E+01 -.377E+02
   -.121E+03 0.462E+03 -.237E+03   0.958E+02 -.495E+03 0.234E+03   0.253E+02 0.329E+02 0.245E+01
   -.470E+03 -.115E+03 -.213E+03   0.486E+03 0.153E+03 0.209E+03   -.166E+02 -.380E+02 0.463E+01
   -.356E+03 0.152E+03 0.257E+03   0.365E+03 -.193E+03 -.257E+03   -.907E+01 0.402E+02 0.248E+00
   -.127E+03 -.447E+03 0.187E+03   0.105E+03 0.483E+03 -.180E+03   0.214E+02 -.357E+02 -.746E+01
   0.423E+03 0.261E+03 0.518E+02   -.438E+03 -.271E+03 -.893E+02   0.149E+02 0.101E+02 0.375E+02
   0.121E+03 0.527E+02 -.475E+03   -.975E+02 -.374E+02 0.505E+03   -.240E+02 -.153E+02 -.304E+02
   0.121E+03 -.438E+03 0.200E+03   -.972E+02 0.471E+03 -.196E+03   -.240E+02 -.337E+02 -.470E+01
   0.428E+03 0.135E+03 0.221E+03   -.443E+03 -.173E+03 -.218E+03   0.151E+02 0.388E+02 -.320E+01
   -.356E+03 0.300E+03 0.503E+02   0.366E+03 -.315E+03 -.871E+02   -.952E+01 0.146E+02 0.368E+02
   -.115E+03 0.287E+02 -.482E+03   0.919E+02 -.100E+02 0.512E+03   0.227E+02 -.187E+02 -.303E+02
   0.313E+03 0.312E+03 0.218E+03   -.355E+03 -.308E+03 -.216E+03   0.414E+02 -.489E+01 -.281E+01
   -.335E+03 0.302E+03 0.172E+03   0.375E+03 -.297E+03 -.166E+03   -.406E+02 -.477E+01 -.614E+01
   -.177E+02 -.492E+03 0.436E+02   0.185E+02 0.510E+03 -.807E+02   -.776E+00 -.183E+02 0.371E+02
   -.335E+01 -.129E+03 -.474E+03   0.308E+01 0.998E+02 0.504E+03   0.263E+00 0.287E+02 -.301E+02
   0.103E+02 -.574E+02 -.676E+03   0.197E+02 0.812E+02 0.673E+03   -.301E+02 -.237E+02 0.235E+01
 -----------------------------------------------------------------------------------------------
   0.168E+02 0.166E+02 -.751E+01   -.359E-12 0.156E-12 0.341E-12   -.168E+02 -.166E+02 0.751E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.15006      3.53178      4.44804         0.001124     -0.002249     -0.000501
      9.14850      5.33090      1.82772        -0.002149      0.001900      0.008117
     10.69895      6.23979      4.45926         0.001752     -0.001430      0.000522
     27.45632     17.76713     10.59289         0.001793     -0.001640     -0.000471
     25.92634     15.01098     10.59775         0.001713     -0.001762     -0.000561
     27.45679     15.92920     13.22972        -0.000711     -0.000941      0.000108
      7.55784      6.27793      4.69188        -0.004726      0.003959      0.004283
     29.15745     14.98647     10.64436         0.001698     -0.002062      0.000988
     22.58936      4.92127      6.37793        -0.003841     -0.000883     -0.000844
     15.35451     17.10347      6.48012        -0.000044     -0.000768     -0.007528
     20.85662     12.18105     13.92277        -0.001552     -0.003509     -0.002759
     13.90389      8.09072      2.50238        -0.002113     -0.001685     -0.001030
     18.23675     15.72618      2.52360         0.002248      0.001286     -0.000533
     18.27574      7.61059     13.94328         0.000276      0.002084     -0.002095
     25.43491      9.83778      6.42588         0.005133      0.001482     -0.008373
     11.29370      9.76639      6.59161         0.005879      0.003381     -0.007056
     15.44521     12.02115     14.18857        -0.003051     -0.002597      0.003977
     22.76158      8.14041      2.72074        -0.002495      0.001264      0.002854
     20.87925     17.21112      6.77177        -0.001063     -0.001042      0.003044
     13.95063      5.03237      6.78544        -0.001806     -0.000826      0.002120
     13.58061     16.12247      7.95459         0.002229     -0.002742     -0.004125
     20.84100      3.95151      7.88851        -0.000605     -0.003944      0.002718
     22.65071     13.19539     12.48719        -0.000626     -0.002303     -0.002728
     15.69412      9.11312      1.06748        -0.002110     -0.000258     -0.001886
     15.73698      4.00746      8.22079        -0.000379      0.001408      0.004222
     22.66923     16.18248      8.20094        -0.000598     -0.001026      0.003966
     13.65394     12.96578     12.72150        -0.004572     -0.001782      0.002681
     20.97927      9.10621      1.24948        -0.004090      0.001020      0.003780
     25.41184     11.78015      8.00932         0.002867     -0.000421     -0.004404
     11.26979     11.71829      8.16011         0.004284      0.002082     -0.003165
     18.32266      5.54849     12.50908         0.001497      0.001433     -0.001993
     18.28043     13.66322      1.08980         0.001928      0.001733     -0.002491
      7.88863      5.27843      6.77530        -0.009088     -0.006837     -0.004395
     22.66336      3.89165      6.72618        -0.004024     -0.002589      0.004502
     14.49059     17.69408      6.78137         0.003918     -0.004806     -0.004562
     21.71528     12.68051     14.36895        -0.001972     -0.000495     -0.005492
     13.84431      8.04711      1.41560         0.011977     -0.002160     -0.003949
     18.25390     15.79863      1.43693         0.003075     -0.003261     -0.003362
     18.27779      6.61719     14.38943         0.002481     -0.000231     -0.003850
     26.36670     10.25788      6.80335         0.007486      0.007166     -0.003715
     10.35399     10.22279      6.89810         0.000624     -0.000904     -0.004743
     14.59721     12.54970     14.62035        -0.008334      0.003493     -0.004217
     22.81538      8.03128      1.63794        -0.007042      0.003297      0.001130
     21.74088     17.79375      7.09496        -0.004191     -0.006232      0.000185
     13.88577      3.99236      7.10256         0.004370      0.007476      0.004761
     13.50962     17.15201      7.60576         0.006749     -0.001615     -0.010384
     21.69089      3.35238      7.56451        -0.002809      0.004892      0.000101
     22.70863     13.24271     13.57380        -0.004150     -0.001632     -0.006736
     14.83622      8.61248      0.62071        -0.004537     -0.005957      0.004472
     14.87601      3.42416      7.89752        -0.007972     -0.009833     -0.000342
     22.73287     17.22362      7.88727        -0.000074      0.005554      0.002378
     13.60163     13.07773     13.80406         0.000802     -0.003261      0.000852
     21.82223      8.56754      0.81897        -0.000521      0.006009      0.010687
     26.35296     11.33701      7.68616         0.005893     -0.003437     -0.013848
     10.34009     11.30307      7.77342         0.007467      0.001454     -0.001720
     18.30420      5.47575     13.59555         0.000500      0.007669     -0.000359
     18.27884     14.65660      0.64307         0.001676      0.005873     -0.003922
      6.44925      3.70747      5.53753        -0.000794     -0.000182     -0.005846
      5.33270      3.11632      6.34183         0.006011      0.000804     -0.013511
     11.68600      6.78326      1.67588         0.001982     -0.003413      0.000701
     12.74803      7.40462      0.82133        -0.002482     -0.007204      0.003242
      9.18367      2.39102      1.69354         0.001570      0.009562      0.002918
      9.19660      1.16027      0.84141         0.002580      0.010261      0.000336
      9.20642      8.48310      5.51804         0.002475     -0.002653     -0.003087
      9.15072      9.68912      6.40576         0.005428      0.005134     -0.007583
      6.57454      6.76318      1.90672        -0.004685      0.005299      0.003718
      5.46608      7.34937      1.07155        -0.001112     -0.002286      0.010844
     11.70751      3.84554      5.85553        -0.000814     -0.005218      0.009072
     12.78006      3.22822      6.69993        -0.003126     -0.001439      0.007332
     29.82703     17.37512      8.95294        -0.001704     -0.000648     -0.005044
     30.85681     17.93582      8.01695        -0.005460     -0.004850     -0.000127
     24.88316     14.47889     13.31750         0.006652      0.003694      0.001084
     23.80717     13.88114     14.16789         0.005503      0.002446     -0.001168
     24.89516     17.38834      9.16557         0.001607      0.001458      0.002895
     23.83348     17.99107      8.29810         0.006567     -0.001064      0.010345
     29.88479     14.35669     13.49602         0.001910     -0.000232     -0.003269
     30.95365     13.76699     14.36817         0.000096     -0.003666      0.005449
     27.53591     13.03184      9.12597        -0.001952     -0.005145      0.000045
     27.55695     11.86828      8.17790        -0.000300      0.004082      0.002444
     27.40671     18.88726     13.33616         0.004002     -0.000402      0.003063
     27.36748     20.11425     14.19071         0.000431     -0.003285      0.003881
      9.08019      5.36524      3.76991        -0.003028      0.000997      0.009985
     27.55443     15.91640     11.26338         0.001421     -0.001456      0.002391
      6.27111      4.89552      5.06964        -0.005768     -0.000998     -0.002865
      7.50304      3.00838      5.40654        -0.003579      0.005762     -0.002069
     10.69913      6.24867      1.06129        -0.005849     -0.001971      0.001025
     11.84865      6.82965      2.93820         0.002422     -0.009480     -0.002116
      9.19775      2.22370      2.95760         0.007588     -0.001792      0.001134
      9.16414      3.51346      1.08215        -0.004296      0.001299      0.002029
      8.11704      8.10867      4.94048         0.004972      0.004576     -0.007139
     10.33950      7.92196      5.39473         0.004695     -0.001311      0.000773
      7.52213      6.22978      1.24591        -0.003587      0.001452      0.005768
      6.47391      6.84766      3.18166        -0.004611      0.003517      0.002101
     10.71416      3.10143      5.54975         0.000916      0.002492      0.004310
     11.87326      5.06141      5.50631        -0.000015      0.003641      0.001061
     29.89541     16.13015      9.23318         0.002768     -0.005321     -0.001124
     28.95882     18.19603      9.40544        -0.000262     -0.006122     -0.001251
     24.76243     14.36442     12.05063         0.001211     -0.004979     -0.002303
     25.84258     15.05791     13.92889        -0.004638     -0.000201     -0.002132
     25.85218     18.15525      9.52206         0.000201      0.000155      0.002373
     24.76446     16.15917      9.48685         0.001761     -0.000781      0.001615
     29.95301     14.15227     12.23373        -0.002497      0.000940      0.003281
     28.97418     15.03243     14.08491        -0.001395     -0.001168      0.002844
     26.38945     13.48848      9.45252         0.001538     -0.002132     -0.003472
     28.66498     13.47508      9.53027         0.004581     -0.003548      0.002013
     27.43537     19.06274     12.07113         0.005359      0.004671     -0.004308
     27.41110     17.76271     13.93977        -0.000672      0.001663     -0.002566
      8.41126      5.93008      6.27225        -0.023814      0.020247      0.016597
 -----------------------------------------------------------------------------------
    total drift:                                0.002713      0.001614     -0.003703


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -739.83685325 eV

  energy  without entropy=     -739.83685325  energy(sigma->0) =     -739.83685325
 


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


    POTLOK:  cpu time    0.4920: real time    0.4909


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


 stress matrix after NEB project (eV)
     -2.86637     -0.40041     -1.26739
     -0.40041     -3.34891      0.67493
     -1.26739      0.67493     -5.58817
  FORCES: max atom, RMS     0.035391    0.007859
  FORCE total and by dimension    0.081676    0.023814
  Stress total and by dimension    7.423157    5.588175
 writing wavefunctions
     LOOP+:  cpu time  231.6025: real time  237.5111
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.426   0.462   9.898  10.786
  2        0.433   0.482   9.902  10.817
  3        0.422   0.457   9.898  10.778
  4        0.428   0.467   9.898  10.793
  5        0.424   0.459   9.896  10.780
  6        0.429   0.470   9.899  10.798
  7        0.398   0.557   8.182   9.137
  8        0.345   0.422   8.192   8.959
  9        0.642   0.047   0.000   0.689
 10        0.641   0.047   0.000   0.688
 11        0.642   0.047   0.000   0.689
 12        0.641   0.047   0.000   0.688
 13        0.641   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        0.642   0.048   0.000   0.689
 18        0.642   0.047   0.000   0.688
 19        0.642   0.047   0.000   0.689
 20        0.641   0.047   0.000   0.688
 21        0.641   0.047   0.000   0.688
 22        0.641   0.047   0.000   0.688
 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        0.641   0.047   0.000   0.689
 33        0.628   0.119   0.000   0.747
 34        0.871   1.767   0.000   2.638
 35        0.871   1.767   0.000   2.639
 36        0.872   1.770   0.000   2.641
 37        0.872   1.769   0.000   2.641
 38        0.872   1.769   0.000   2.641
 39        0.872   1.770   0.000   2.642
 40        0.870   1.766   0.000   2.636
 41        0.872   1.768   0.000   2.640
 42        0.872   1.768   0.000   2.639
 43        0.870   1.767   0.000   2.637
 44        0.871   1.769   0.000   2.640
 45        0.872   1.769   0.000   2.641
 46        0.871   1.769   0.000   2.640
 47        0.871   1.767   0.000   2.638
 48        0.872   1.770   0.000   2.641
 49        0.872   1.769   0.000   2.640
 50        0.872   1.769   0.000   2.640
 51        0.871   1.769   0.000   2.640
 52        0.871   1.769   0.000   2.640
 53        0.870   1.765   0.000   2.635
 54        0.870   1.766   0.000   2.636
 55        0.871   1.770   0.000   2.641
 56        0.872   1.770   0.000   2.642
 57        0.872   1.769   0.000   2.641
 58        0.863   1.692   0.000   2.554
 59        0.865   1.768   0.000   2.634
 60        0.862   1.692   0.000   2.554
 61        0.867   1.770   0.000   2.637
 62        0.862   1.692   0.000   2.554
 63        0.867   1.770   0.000   2.638
 64        0.862   1.689   0.000   2.551
 65        0.866   1.766   0.000   2.632
 66        0.860   1.688   0.000   2.548
 67        0.865   1.762   0.000   2.627
 68        0.862   1.690   0.000   2.552
 69        0.867   1.769   0.000   2.636
 70        0.861   1.692   0.000   2.553
 71        0.867   1.766   0.000   2.632
 72        0.862   1.691   0.000   2.554
 73        0.867   1.771   0.000   2.638
 74        0.862   1.691   0.000   2.553
 75        0.866   1.770   0.000   2.636
 76        0.861   1.688   0.000   2.549
 77        0.865   1.766   0.000   2.632
 78        0.861   1.692   0.000   2.553
 79        0.866   1.765   0.000   2.631
 80        0.862   1.692   0.000   2.554
 81        0.867   1.771   0.000   2.638
 82        1.553   3.447   0.000   5.001
 83        1.548   3.456   0.000   5.004
 84        1.573   3.538   0.000   5.111
 85        1.570   3.572   0.000   5.142
 86        1.567   3.573   0.000   5.140
 87        1.567   3.574   0.000   5.141
 88        1.567   3.574   0.000   5.142
 89        1.567   3.574   0.000   5.140
 90        1.574   3.533   0.000   5.108
 91        1.569   3.575   0.000   5.144
 92        1.566   3.586   0.000   5.153
 93        1.571   3.546   0.000   5.117
 94        1.567   3.573   0.000   5.140
 95        1.567   3.575   0.000   5.141
 96        1.568   3.564   0.000   5.131
 97        1.568   3.572   0.000   5.140
 98        1.567   3.573   0.000   5.140
 99        1.567   3.576   0.000   5.143
100        1.567   3.575   0.000   5.142
101        1.567   3.572   0.000   5.139
102        1.566   3.562   0.000   5.129
103        1.568   3.572   0.000   5.140
104        1.567   3.576   0.000   5.142
105        1.569   3.557   0.000   5.126
106        1.566   3.576   0.000   5.142
107        1.567   3.576   0.000   5.143
108        1.575   3.470   0.000   5.045
------------------------------------------------
tot      103.284 184.988  75.766 364.038
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.001  -0.000   0.004   0.004
  2        0.000   0.002   0.006   0.009
  3       -0.001  -0.000   0.005   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   0.013   0.695   0.712
  8        0.004   0.033   1.500   1.537
  9        0.000   0.000   0.000   0.000
 10        0.000  -0.000   0.000   0.000
 11        0.000   0.000   0.000   0.000
 12        0.000   0.000   0.000   0.000
 13        0.000   0.000   0.000   0.000
 14        0.000   0.000   0.000   0.000
 15        0.000   0.000   0.000   0.000
 16        0.000   0.000   0.000   0.000
 17        0.000   0.000   0.000   0.000
 18        0.000   0.000   0.000   0.000
 19        0.000   0.000   0.000   0.000
 20        0.000   0.000   0.000   0.000
 21        0.000   0.000   0.000   0.000
 22        0.000  -0.000   0.000   0.000
 23        0.000   0.000   0.000   0.000
 24        0.000   0.000   0.000   0.000
 25        0.000   0.000   0.000   0.000
 26        0.000   0.000   0.000   0.000
 27       -0.000   0.000   0.000  -0.000
 28        0.000  -0.000   0.000   0.000
 29        0.000  -0.000   0.000   0.000
 30        0.000   0.000   0.000   0.000
 31        0.000   0.000   0.000   0.000
 32        0.000   0.000   0.000   0.000
 33        0.000  -0.000   0.000   0.000
 34        0.000   0.000   0.000   0.000
 35        0.000   0.000   0.000   0.000
 36       -0.000   0.000   0.000   0.000
 37       -0.000   0.000   0.000   0.000
 38       -0.000   0.000   0.000   0.000
 39       -0.000   0.000   0.000   0.000
 40        0.000   0.001   0.000   0.001
 41        0.000   0.000   0.000   0.000
 42        0.000  -0.000   0.000  -0.000
 43        0.000   0.000   0.000   0.000
 44       -0.000   0.000   0.000   0.000
 45       -0.000   0.000   0.000  -0.000
 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   0.000   0.000   0.000
 52       -0.000  -0.000   0.000  -0.000
 53        0.000   0.000   0.000   0.000
 54        0.000   0.000   0.000   0.000
 55        0.000  -0.001   0.000  -0.001
 56       -0.000   0.000   0.000   0.000
 57       -0.000   0.000   0.000   0.000
 58       -0.000  -0.002   0.000  -0.002
 59        0.000   0.000   0.000   0.001
 60       -0.000  -0.000   0.000  -0.000
 61        0.000   0.001   0.000   0.001
 62       -0.000  -0.000   0.000  -0.000
 63        0.000   0.001   0.000   0.001
 64       -0.000  -0.002   0.000  -0.002
 65        0.001   0.001   0.000   0.002
 66       -0.000  -0.001   0.000  -0.001
 67       -0.000  -0.001   0.000  -0.001
 68       -0.000  -0.000   0.000  -0.000
 69        0.000   0.001   0.000   0.001
 70       -0.000  -0.002   0.000  -0.003
 71        0.001   0.003   0.000   0.004
 72       -0.000  -0.000   0.000  -0.000
 73        0.000   0.000   0.000   0.000
 74       -0.000  -0.000   0.000  -0.000
 75        0.000   0.000   0.000   0.000
 76       -0.000  -0.002   0.000  -0.002
 77        0.001   0.003   0.000   0.004
 78       -0.001  -0.003   0.000  -0.004
 79        0.002   0.007   0.000   0.009
 80       -0.000  -0.000   0.000  -0.000
 81        0.000   0.000   0.000   0.001
 82        0.008   0.136   0.000   0.144
 83        0.006   0.099   0.000   0.105
 84        0.001   0.028   0.000   0.029
 85       -0.000   0.001   0.000   0.001
 86        0.000   0.004   0.000   0.004
 87        0.000   0.003   0.000   0.003
 88        0.000   0.003   0.000   0.003
 89        0.000   0.004   0.000   0.004
 90        0.001   0.040   0.000   0.041
 91       -0.000   0.000   0.000   0.000
 92       -0.000   0.000   0.000   0.000
 93        0.000   0.000   0.000   0.001
 94        0.000   0.002   0.000   0.002
 95        0.000   0.002   0.000   0.002
 96        0.003   0.055   0.000   0.058
 97        0.000   0.001   0.000   0.001
 98        0.000   0.001   0.000   0.001
 99        0.000   0.002   0.000   0.002
100        0.000   0.002   0.000   0.002
101        0.000   0.001   0.000   0.001
102        0.002   0.053   0.000   0.055
103        0.000   0.002   0.000   0.002
104        0.000   0.002   0.000   0.002
105        0.005   0.097   0.000   0.102
106        0.000   0.002   0.000   0.002
107        0.000   0.002   0.000   0.002
108        0.000  -0.021   0.000  -0.020
------------------------------------------------
tot        0.038   0.575   2.222   2.835
 

 total amount of memory used by VASP on root node   175625. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      30320. kBytes
   fftplans  :       9643. kBytes
   grid      :      28985. kBytes
   one-center:        186. kBytes
   wavefun   :      76491. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      482.870
                            User time (sec):      323.456
                          System time (sec):      159.414
                         Elapsed time (sec):      501.694
  
                   Maximum memory used (kb):      341528.
                   Average memory used (kb):           0.
  
                          Minor page faults:       111488
                          Major page faults:            2
                 Voluntary context switches:         6990
