 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.09.02  21:22:37
 running on  100 total cores
 distrk:  each k-point on  100 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  25 cores,    4 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                   

 ----------------------------------------------------------------------------- 
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|      For optimal performance we recommend to set                            |
|        NCORE= 4 - approx SQRT( number of cores)                             |
|      NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE).     |
|      This setting can  greatly improve the performance of VASP for DFT.     |
|      The default, NPAR=number of cores might be grossly inefficient         |
|      on modern multi-core architectures or massively parallel machines.     |
|      Do your own testing !!!!                                               |
|      Unfortunately you need to use the default for GW and RPA calculations. |
|      (for HF NCORE is supported but not extensively tested yet)             |
|                                                                             |
 ----------------------------------------------------------------------------- 

 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 direct lattice
  velocities in cartesian coordinates
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

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

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


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


 ion  position               nearest neighbor table
   1  0.289  0.121  0.298-  93 1.96  84 1.97  81 1.97  87 1.99
   2  0.292  0.294  0.120-  91 1.94  81 1.95  85 1.96  88 1.96
   3  0.291  0.292  0.298-  94 1.96  90 1.96  81 1.97  86 1.99
   4  0.709  0.879  0.709-  96 1.96 105 1.97  99 1.97  82 1.97
   5  0.710  0.706  0.709- 103 1.96  97 1.97 100 1.97  82 1.98
   6  0.708  0.704  0.885- 102 1.96  98 1.96 106 1.96  82 1.97
   7  0.116  0.287  0.313- 107 1.69  92 1.96  83 1.96  89 1.97  81 1.98
   8  0.885  0.704  0.712- 104 1.94  82 1.95  95 1.96 101 1.96
   9  0.934  0.166  0.427-  33 1.09
  10  0.163  0.929  0.435-  34 1.09
  11  0.451  0.453  0.932-  35 1.09
  12  0.449  0.453  0.168-  36 1.09
  13  0.448  0.931  0.169-  37 1.09
  14  0.452  0.165  0.933-  38 1.09
  15  0.935  0.473  0.432-  39 1.09
  16  0.166  0.465  0.442-  40 1.09
  17  0.157  0.438  0.947-  41 1.09
  18  0.926  0.450  0.180-  42 1.09
  19  0.453  0.930  0.452-  43 1.09
  20  0.453  0.164  0.453-  44 1.09
  21  0.064  0.835  0.534-  45 1.09
  22  0.836  0.072  0.529-  46 1.09
  23  0.548  0.549  0.836-  47 1.09
  24  0.547  0.549  0.072-  48 1.09
  25  0.551  0.067  0.549-  49 1.09
  26  0.551  0.833  0.548-  50 1.09
  27  0.062  0.530  0.849-  51 1.09
  28  0.830  0.544  0.083-  52 1.09
  29  0.839  0.561  0.537-  53 1.09
  30  0.070  0.554  0.546-  54 1.09
  31  0.549  0.067  0.837-  55 1.09
  32  0.546  0.834  0.073-  56 1.09
  33  0.962  0.094  0.450-   9 1.09  46 1.39  58 1.40
  34  0.091  0.960  0.454-  10 1.09  45 1.39  58 1.41
  35  0.472  0.474  0.962-  11 1.09  47 1.39  60 1.40
  36  0.471  0.474  0.095-  12 1.09  48 1.39  60 1.40
  37  0.471  0.960  0.096-  13 1.09  56 1.39  62 1.40
  38  0.473  0.092  0.963-  14 1.09  55 1.39  62 1.40
  39  0.964  0.492  0.456-  15 1.09  53 1.39  64 1.40
  40  0.095  0.487  0.463-  16 1.09  54 1.39  64 1.41
  41  0.086  0.462  0.976-  17 1.09  51 1.39  66 1.41
  42  0.955  0.468  0.108-  18 1.09  52 1.39  66 1.40
  43  0.475  0.959  0.474-  19 1.09  50 1.39  68 1.40
  44  0.475  0.092  0.475-  20 1.09  49 1.39  68 1.40
  45  0.036  0.907  0.510-  21 1.09  34 1.39  70 1.40
  46  0.907  0.041  0.507-  22 1.09  33 1.39  70 1.40
  47  0.526  0.528  0.908-  23 1.09  35 1.39  72 1.40
  48  0.525  0.528  0.042-  24 1.09  36 1.39  72 1.40
  49  0.529  0.038  0.528-  25 1.09  44 1.39  74 1.40
  50  0.529  0.906  0.527-  26 1.09  43 1.39  74 1.40
  51  0.033  0.513  0.922-  27 1.09  41 1.39  76 1.40
  52  0.902  0.520  0.054-  28 1.09  42 1.39  76 1.41
  53  0.911  0.540  0.515-  29 1.09  39 1.39  78 1.40
  54  0.041  0.536  0.521-  30 1.09  40 1.39  78 1.40
  55  0.527  0.038  0.910-  31 1.09  38 1.39  80 1.40
  56  0.525  0.906  0.043-  32 1.09  37 1.39  80 1.40
  57  0.114  0.109  0.369-  84 1.27  83 1.29  58 1.50
  58  0.054  0.054  0.424-  33 1.40  34 1.41  57 1.50
  59  0.387  0.389  0.112-  86 1.27  85 1.28  60 1.50
  60  0.445  0.447  0.055-  36 1.40  35 1.40  59 1.50
  61  0.387  0.112  0.113-  87 1.27  88 1.28  62 1.50
  62  0.444  0.054  0.057-  38 1.40  37 1.40  61 1.50
  63  0.115  0.407  0.372-  90 1.27  89 1.29  64 1.50
  64  0.056  0.464  0.430-  39 1.40  40 1.41  63 1.50
  65  0.108  0.383  0.125-  91 1.27  92 1.28  66 1.50
  66  0.047  0.439  0.070-  42 1.40  41 1.41  65 1.50
  67  0.388  0.111  0.391-  93 1.28  94 1.28  68 1.50
  68  0.447  0.053  0.448-  44 1.40  43 1.40  67 1.50
  69  0.885  0.891  0.599-  96 1.28  95 1.28  70 1.50
  70  0.944  0.948  0.537-  45 1.40  46 1.40  69 1.50
  71  0.611  0.611  0.891-  98 1.28  97 1.28  72 1.50
  72  0.553  0.554  0.948-  47 1.40  48 1.40  71 1.50
  73  0.613  0.887  0.613-  99 1.28 100 1.28  74 1.50
  74  0.556  0.945  0.554-  50 1.40  49 1.40  73 1.50
  75  0.883  0.599  0.902- 102 1.28 101 1.28  76 1.50
  76  0.940  0.543  0.960-  51 1.40  52 1.41  75 1.50
  77  0.891  0.614  0.611- 103 1.28 104 1.28  78 1.50
  78  0.949  0.562  0.548-  54 1.40  53 1.40  77 1.50
  79  0.612  0.887  0.893- 106 1.28 105 1.28  80 1.49
  80  0.553  0.945  0.950-  55 1.40  56 1.40  79 1.49
  81  0.246  0.253  0.251-   2 1.95   3 1.97   1 1.97   7 1.98
  82  0.756  0.748  0.754-   8 1.95   6 1.97   4 1.97   5 1.98
  83  0.079  0.193  0.331-  57 1.29   7 1.96
  84  0.195  0.068  0.364-  57 1.27   1 1.97
  85  0.364  0.369  0.071-  59 1.28   2 1.96
  86  0.366  0.365  0.197-  59 1.27   3 1.99
  87  0.365  0.073  0.198-  61 1.27   1 1.99
  88  0.365  0.196  0.072-  61 1.28   2 1.96
  89  0.079  0.397  0.334-  63 1.29   7 1.97
  90  0.196  0.372  0.366-  63 1.27   3 1.96
  91  0.190  0.364  0.080-  65 1.27   2 1.94
  92  0.072  0.360  0.210-  65 1.28   7 1.96
  93  0.365  0.071  0.370-  67 1.28   1 1.96
  94  0.367  0.195  0.369-  67 1.28   3 1.96
  95  0.921  0.807  0.618-  69 1.28   8 1.96
  96  0.803  0.933  0.630-  69 1.28   4 1.96
  97  0.635  0.633  0.806-  71 1.28   5 1.97
  98  0.633  0.633  0.932-  71 1.28   6 1.96
  99  0.633  0.928  0.637-  73 1.28   4 1.97
 100  0.637  0.803  0.634-  73 1.28   5 1.97
 101  0.920  0.615  0.818-  75 1.28   8 1.96
 102  0.800  0.629  0.942-  75 1.28   6 1.96
 103  0.808  0.636  0.633-  77 1.28   5 1.96
 104  0.930  0.633  0.638-  77 1.28   8 1.94
 105  0.635  0.927  0.808-  79 1.28   4 1.97
 106  0.634  0.803  0.933-  79 1.28   6 1.96
 107  0.134  0.227  0.412-   7 1.69
 

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=    292
   number of dos      NEDOS =    301   number of ions     NIONS =    107
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  20488
   dimension x,y,z NGX =   140 NGY =  140 NGZ =  140
   dimension x,y,z NGXF=   280 NGYF=  280 NGZF=  280
   support grid    NGXF=   280 NGYF=  280 NGZF=  280
   ions per type =               6   2  24  48  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 =     470.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

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

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

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

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      40.97       276.46
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.777740  1.469715  8.229881  0.604879
  Thomas-Fermi vector in A             =   1.880490
 
 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           57
 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) 
   0.28919081  0.12142415  0.29824299
   0.29217508  0.29433031  0.12047209
   0.29076505  0.29225643  0.29762076
   0.70853803  0.87919908  0.70871911
   0.71042304  0.70604341  0.70913393
   0.70818072  0.70416593  0.88512108
   0.11591664  0.28658815  0.31256653
   0.88541173  0.70351768  0.71204708
   0.93366606  0.16624755  0.42670182
   0.16257854  0.92945538  0.43465845
   0.45070150  0.45307531  0.93194889
   0.44936739  0.45288564  0.16771539
   0.44800879  0.93141579  0.16919873
   0.45155439  0.16471314  0.93320274
   0.93463211  0.47315697  0.43155997
   0.16630787  0.46518707  0.44235079
   0.15741887  0.43847287  0.94667387
   0.92557945  0.45046884  0.18049203
   0.45304181  0.93016306  0.45242302
   0.45326138  0.16417974  0.45341392
   0.06431359  0.83494188  0.53384797
   0.83562061  0.07151570  0.52877505
   0.54823705  0.54894972  0.83574344
   0.54665051  0.54903096  0.07152867
   0.55079079  0.06735875  0.54911556
   0.55095562  0.83328692  0.54779281
   0.06229323  0.53045268  0.84933166
   0.83037160  0.54409622  0.08277714
   0.83881867  0.56080163  0.53651490
   0.07038528  0.55374365  0.54624658
   0.54913697  0.06725436  0.83724685
   0.54557175  0.83391558  0.07321273
   0.96180088  0.09368997  0.45008127
   0.09090525  0.95998308  0.45439679
   0.47217126  0.47449425  0.96170260
   0.47134905  0.47436031  0.09500848
   0.47054411  0.96037345  0.09648914
   0.47257657  0.09223323  0.96303607
   0.96388762  0.49152288  0.45647427
   0.09455080  0.48713806  0.46258224
   0.08567298  0.46161913  0.97598398
   0.95510373  0.46837080  0.10796242
   0.47487156  0.95947370  0.47396453
   0.47494966  0.09168429  0.47453591
   0.03635389  0.90748512  0.50997207
   0.90729530  0.04104824  0.50680735
   0.52614571  0.52759591  0.90844232
   0.52522571  0.52757795  0.04175288
   0.52900550  0.03804156  0.52754864
   0.52909414  0.90578183  0.52686150
   0.03276932  0.51290682  0.92181911
   0.90213801  0.52031851  0.05358411
   0.91060884  0.54002904  0.51503161
   0.04129273  0.53594121  0.52065383
   0.52656528  0.03832477  0.90993837
   0.52454267  0.90641928  0.04337405
   0.11393378  0.10873596  0.36891659
   0.05405294  0.05350831  0.42411853
   0.38731868  0.38949152  0.11229333
   0.44463423  0.44739609  0.05524810
   0.38716768  0.11192988  0.11334646
   0.44445690  0.05358392  0.05656350
   0.11511321  0.40677941  0.37245599
   0.05630408  0.46424125  0.43024524
   0.10758429  0.38307224  0.12503517
   0.04743326  0.43876274  0.06952747
   0.38821356  0.11055138  0.39147508
   0.44720079  0.05275871  0.44770405
   0.88510310  0.89142160  0.59938843
   0.94410709  0.94758593  0.53720337
   0.61147024  0.61102257  0.89125716
   0.55307084  0.55433501  0.94817861
   0.61322180  0.88740025  0.61250696
   0.55618704  0.94473496  0.55432832
   0.88301682  0.59935372  0.90209950
   0.94042565  0.54297864  0.96008411
   0.89120569  0.61428085  0.61110391
   0.94889056  0.56242033  0.54772657
   0.61155432  0.88734809  0.89262742
   0.55298378  0.94515162  0.94982587
   0.24562952  0.25283838  0.25055810
   0.75628091  0.74784599  0.75363470
   0.07935463  0.19283156  0.33086101
   0.19464610  0.06823787  0.36415412
   0.36438189  0.36900314  0.07123896
   0.36618960  0.36497719  0.19686493
   0.36489875  0.07337097  0.19792943
   0.36541780  0.19619152  0.07205189
   0.07939993  0.39670638  0.33425389
   0.19634470  0.37175576  0.36588301
   0.18991236  0.36376526  0.08049226
   0.07237740  0.36002326  0.21030662
   0.36457703  0.07089774  0.37022062
   0.36651110  0.19488957  0.36896543
   0.92100056  0.80685980  0.61775652
   0.80274665  0.93269784  0.62980988
   0.63543144  0.63292641  0.80649822
   0.63285579  0.63305762  0.93217571
   0.63345438  0.92757015  0.63657087
   0.63703407  0.80291749  0.63403374
   0.92027321  0.61458501  0.81768714
   0.79997575  0.62870926  0.94170399
   0.80780015  0.63576906  0.63288026
   0.93005094  0.63285777  0.63815858
   0.63489336  0.92687931  0.80801300
   0.63365168  0.80310531  0.93297659
   0.13356640  0.22687406  0.41193536
 
 position of ions in cartesian coordinates  (Angst):
   9.13381000  3.52480000  4.45755000
   9.14403000  5.32592000  1.80058000
  10.70451000  6.23919000  4.44825000
  27.44792000 17.77260000 10.59254000
  25.91807000 15.02014000 10.59874000
  27.45446000 15.93033000 13.22905000
   7.56515000  6.22885000  4.67163000
  29.14763000 14.99552000 10.64228000
  22.58520000  4.92406000  6.37750000
  15.35453000 17.10818000  6.49642000
  20.85773000 12.18595000 13.92894000
  13.90620000  8.10068000  2.50668000
  18.22889000 15.72138000  2.52885000
  18.27297000  7.60519000 13.94768000
  25.42687000  9.83253000  6.45011000
  11.28787000  9.76338000  6.61139000
  15.45203000 12.03230000 14.14902000
  22.77939000  8.13048000  2.69764000
  20.87681000 17.21433000  6.76193000
  13.95193000  5.03385000  6.77674000
  13.58571000 16.13443000  7.97891000
  20.84458000  3.96224000  7.90309000
  22.65247000 13.19729000 12.49105000
  15.69891000  9.11643000  1.06907000
  15.74021000  4.00476000  8.20710000
  22.66867000 16.18259000  8.18733000
  13.64935000 12.97561000 12.69414000
  20.98674000  9.09801000  1.23719000
  25.40539000 11.78747000  8.01877000
  11.26304000 11.72717000  8.16422000
  18.31972000  5.54219000 12.51352000
  18.27463000 13.65756000  1.09424000
  22.65855000  3.89465000  6.72693000
  14.48855000 17.69927000  6.79143000
  21.71716000 12.68563000 14.37364000
  13.84711000  8.05394000  1.42000000
  18.24776000 15.79367000  1.44213000
  18.27438000  6.61149000 14.39357000
  26.35833000 10.25779000  6.82248000
  10.34713000 10.22066000  6.91377000
  14.60459000 12.55709000 14.58709000
  22.82860000  8.02785000  1.61361000
  21.73994000 17.79569000  7.08389000
  13.88654000  3.99337000  7.09243000
  13.51096000 17.16096000  7.62206000
  21.69093000  3.36020000  7.57476000
  22.71056000 13.24591000 13.57761000
  14.83980000  8.61609000  0.62404000
  14.87761000  3.42316000  7.88476000
  22.73259000 17.22408000  7.87449000
  13.60299000 13.08368000 13.77754000
  21.82990000  8.56380000  0.80087000
  26.34607000 11.34225000  7.69768000
  10.33354000 11.30725000  7.78171000
  18.30027000  5.47025000 13.59997000
  18.27326000 14.65161000  0.64827000
   6.42832000  3.70046000  5.51384000
   5.32437000  3.11673000  6.33889000
  11.68588000  6.79612000  1.67834000
  12.75008000  7.41259000  0.82574000
   9.17862000  2.38611000  1.69408000
   9.19177000  1.15459000  0.84540000
   9.18167000  8.46084000  5.56674000
   9.14161000  9.68367000  6.43046000
   6.58610000  6.76206000  1.86878000
   5.47860000  7.35152000  1.03916000
  11.70572000  3.84984000  5.85100000
  12.77926000  3.23079000  6.69140000
  29.82301000 17.38304000  8.95848000
  30.85600000 17.94437000  8.02906000
  24.88349000 14.48132000 13.32076000
  23.80921000 13.88355000 14.17151000
  24.89314000 17.38914000  9.15455000
  23.83378000 17.99049000  8.28501000
  29.88220000 14.35360000 13.48281000
  30.95539000 13.76648000 14.34945000
  27.53147000 13.03668000  9.13358000
  27.55090000 11.87311000  8.18634000
  27.40028000 18.88461000 13.34124000
  27.36236000 20.10972000 14.19613000
   9.08891000  5.36071000  3.74485000
  27.54537000 15.92287000 11.26385000
   6.20768000  4.83503000  4.94506000
   7.50634000  3.03075000  5.44266000
  10.70543000  6.25088000  1.06474000
  11.84067000  6.85788000  2.94235000
   9.18529000  2.22450000  2.95826000
   9.16665000  3.50602000  1.07689000
   8.08586000  8.09653000  4.99577000
  10.30244000  7.86855000  5.46850000
   7.52537000  6.21698000  1.20304000
   6.50097000  6.85087000  3.14325000
  10.71820000  3.10547000  5.53333000
  11.86554000  5.07131000  5.51457000
  29.88533000 16.13589000  9.23301000
  28.95424000 18.20219000  9.41316000
  24.75557000 14.37703000 12.05395000
  25.84812000 15.05044000 13.93233000
  25.84804000 18.15673000  9.51421000
  24.76200000 16.16012000  9.47629000
  29.94209000 14.14501000 12.22118000
  28.97605000 15.03216000 14.07474000
  26.38579000 13.49485000  9.45905000
  28.66103000 13.47673000  9.53794000
  27.42186000 19.06152000 12.07659000
  27.41026000 17.75995000 13.94430000
   8.25012000  5.80967000  6.15680000
 


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


 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 :      4759     4687

 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   230875. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      21674. kBytes
   fftplans  :      11347. kBytes
   grid      :      34043. kBytes
   one-center:        155. kBytes
   wavefun   :     133656. kBytes
 
     INWAV:  cpu time   17.5969: real time   17.7426
 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          767 (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    0.0054: real time    0.0055


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


    POTLOK:  cpu time    0.7264: real time    0.7309
    SETDIJ:  cpu time    0.0229: real time    0.0269
    TRIAL :  cpu time   22.5379: real time   22.6485
    CORREC:  cpu time    7.0297: real time    7.0361
    CHARGE:  cpu time    1.8060: real time    1.8068
    --------------------------------------------
      LOOP:  cpu time   32.1735: real time   32.2999

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7287170E+03  (-0.1436576E-06)
 number of electron     470.0000003 magnetization       4.0000000
 augmentation part       83.3058063 magnetization       2.4537017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       274.79682050
  Ewald energy   TEWEN  =     33331.52630974
  -Hartree energ DENC   =    -61237.54220210
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1893.61461394
  PAW double counting   =     45138.48546468   -46437.24669096
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5377.18250660
  atomic energy  EATOM  =     31684.83121969
  ---------------------------------------------------
  free energy    TOTEN  =      -728.71697110 eV

  energy without entropy =     -728.71697110  energy(sigma->0) =     -728.71697110


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




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


    POTLOK:  cpu time    0.7318: real time    0.7320
    SETDIJ:  cpu time    0.0251: real time    0.0251
    TRIAL :  cpu time   22.1826: real time   22.2205
    CORREC:  cpu time    7.0334: real time    7.0374
    CHARGE:  cpu time    1.8106: real time    1.8115
    --------------------------------------------
      LOOP:  cpu time   31.7839: real time   31.8274

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1356748E-06  (-0.1197937E-06)
 number of electron     470.0000003 magnetization       4.0000000
 augmentation part       83.3058187 magnetization       2.4536934

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       274.79682050
  Ewald energy   TEWEN  =     33331.52630974
  -Hartree energ DENC   =    -61237.53797128
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1893.61451858
  PAW double counting   =     45138.48126088   -46437.24125535
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5377.18787401
  atomic energy  EATOM  =     31684.83121969
  ---------------------------------------------------
  free energy    TOTEN  =      -728.71697124 eV

  energy without entropy =     -728.71697124  energy(sigma->0) =     -728.71697124


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


  average scaling for gradient   0.9412


 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 -41.6559       2 -41.6617       3 -41.6680       4 -41.7039       5 -41.7345
       6 -41.6833       7 -96.4811       8 -95.3637       9 -40.9955      10 -40.9629
      11 -40.8709      12 -40.8773      13 -40.8728      14 -40.8631      15 -40.9877
      16 -40.9465      17 -40.8769      18 -40.9477      19 -40.8527      20 -40.8516
      21 -40.9869      22 -40.9417      23 -40.8810      24 -40.8710      25 -40.8579
      26 -40.8683      27 -40.9444      28 -40.9023      29 -40.9321      30 -40.9574
      31 -40.8692      32 -40.8705      33 -57.8886      34 -57.8665      35 -57.7583
      36 -57.7626      37 -57.7580      38 -57.7481      39 -57.8794      40 -57.8474
      41 -57.7875      42 -57.8359      43 -57.7470      44 -57.7424      45 -57.8636
      46 -57.8523      47 -57.7646      48 -57.7618      49 -57.7454      50 -57.7544
      51 -57.8156      52 -57.8166      53 -57.8429      54 -57.8411      55 -57.7514
      56 -57.7597      57 -60.8170      58 -58.2217      59 -60.6787      60 -58.0700
      61 -60.6640      62 -58.0598      63 -60.8146      64 -58.2092      65 -60.7669
      66 -58.1497      67 -60.6722      68 -58.0583      69 -60.7258      70 -58.1837
      71 -60.6989      72 -58.0728      73 -60.6857      74 -58.0648      75 -60.7187
      76 -58.1430      77 -60.7338      78 -58.1834      79 -60.6938      80 -58.0616
      81 -78.9946      82 -78.9689      83 -79.7682      84 -79.5808      85 -79.4296
      86 -79.3838      87 -79.3685      88 -79.4152      89 -79.7620      90 -79.5747
      91 -79.4671      92 -79.6396      93 -79.4136      94 -79.4141      95 -79.5501
      96 -79.4605      97 -79.4392      98 -79.4333      99 -79.4204     100 -79.4214
     101 -79.5388     102 -79.4535     103 -79.4633     104 -79.6399     105 -79.4306
     106 -79.4265     107 -79.3343
 
 
 
 E-fermi :  -3.8780     XC(G=0):  -3.0314     alpha+bet : -1.9466


 spin component 1

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -26.0770      1.00000
      2     -26.0422      1.00000
      3     -25.9831      1.00000
      4     -25.9350      1.00000
      5     -25.9223      1.00000
      6     -25.9185      1.00000
      7     -25.8897      1.00000
      8     -25.8675      1.00000
      9     -25.8626      1.00000
     10     -25.8601      1.00000
     11     -25.8390      1.00000
     12     -25.8299      1.00000
     13     -23.8859      1.00000
     14     -23.8396      1.00000
     15     -23.7948      1.00000
     16     -23.7509      1.00000
     17     -23.7255      1.00000
     18     -23.7086      1.00000
     19     -23.6653      1.00000
     20     -23.6619      1.00000
     21     -23.6545      1.00000
     22     -23.6456      1.00000
     23     -23.6289      1.00000
     24     -23.6110      1.00000
     25     -22.2328      1.00000
     26     -22.0683      1.00000
     27     -21.8159      1.00000
     28     -20.4116      1.00000
     29     -20.3983      1.00000
     30     -20.3481      1.00000
     31     -20.3221      1.00000
     32     -20.3171      1.00000
     33     -20.3017      1.00000
     34     -18.0996      1.00000
     35     -18.0871      1.00000
     36     -18.0306      1.00000
     37     -17.9993      1.00000
     38     -17.9895      1.00000
     39     -17.9797      1.00000
     40     -17.4914      1.00000
     41     -17.4762      1.00000
     42     -17.4281      1.00000
     43     -17.4049      1.00000
     44     -17.4008      1.00000
     45     -17.3827      1.00000
     46     -15.4162      1.00000
     47     -15.3729      1.00000
     48     -15.3240      1.00000
     49     -15.3035      1.00000
     50     -15.2738      1.00000
     51     -15.2614      1.00000
     52     -13.9883      1.00000
     53     -13.9744      1.00000
     54     -13.9290      1.00000
     55     -13.9001      1.00000
     56     -13.8937      1.00000
     57     -13.8783      1.00000
     58     -13.5594      1.00000
     59     -13.4166      1.00000
     60     -13.3705      1.00000
     61     -13.3538      1.00000
     62     -13.2687      1.00000
     63     -13.2562      1.00000
     64     -12.7095      1.00000
     65     -12.6538      1.00000
     66     -12.6205      1.00000
     67     -12.6024      1.00000
     68     -12.5618      1.00000
     69     -12.5519      1.00000
     70     -11.8707      1.00000
     71     -11.8201      1.00000
     72     -11.7641      1.00000
     73     -11.7545      1.00000
     74     -11.7305      1.00000
     75     -11.7196      1.00000
     76     -11.7035      1.00000
     77     -11.6279      1.00000
     78     -11.6087      1.00000
     79     -11.5768      1.00000
     80     -11.5674      1.00000
     81     -11.4838      1.00000
     82     -11.4620      1.00000
     83     -11.4201      1.00000
     84     -11.4043      1.00000
     85     -11.2836      1.00000
     86     -11.2414      1.00000
     87     -11.1867      1.00000
     88     -10.8593      1.00000
     89     -10.8128      1.00000
     90     -10.7511      1.00000
     91     -10.7437      1.00000
     92     -10.7312      1.00000
     93     -10.7167      1.00000
     94     -10.3460      1.00000
     95     -10.1456      1.00000
     96     -10.1353      1.00000
     97     -10.1130      1.00000
     98     -10.0918      1.00000
     99     -10.0797      1.00000
    100     -10.0519      1.00000
    101     -10.0405      1.00000
    102     -10.0222      1.00000
    103      -9.9794      1.00000
    104      -9.9648      1.00000
    105      -9.9258      1.00000
    106      -9.8969      1.00000
    107      -9.8864      1.00000
    108      -9.8583      1.00000
    109      -9.8307      1.00000
    110      -9.8170      1.00000
    111      -9.7993      1.00000
    112      -9.7901      1.00000
    113      -9.7828      1.00000
    114      -9.7755      1.00000
    115      -9.7641      1.00000
    116      -9.7515      1.00000
    117      -9.7395      1.00000
    118      -9.7144      1.00000
    119      -9.7042      1.00000
    120      -9.6998      1.00000
    121      -9.6885      1.00000
    122      -9.6645      1.00000
    123      -9.6188      1.00000
    124      -9.3574      1.00000
    125      -9.3316      1.00000
    126      -9.2635      1.00000
    127      -9.2370      1.00000
    128      -9.1983      1.00000
    129      -9.1891      1.00000
    130      -9.1775      1.00000
    131      -9.1548      1.00000
    132      -9.1396      1.00000
    133      -9.1347      1.00000
    134      -9.1181      1.00000
    135      -9.1149      1.00000
    136      -9.0996      1.00000
    137      -9.0685      1.00000
    138      -9.0492      1.00000
    139      -9.0350      1.00000
    140      -9.0260      1.00000
    141      -8.9787      1.00000
    142      -8.8861      1.00000
    143      -8.7961      1.00000
    144      -8.7716      1.00000
    145      -8.7424      1.00000
    146      -8.7230      1.00000
    147      -8.6901      1.00000
    148      -8.6256      1.00000
    149      -8.5928      1.00000
    150      -8.5055      1.00000
    151      -8.4705      1.00000
    152      -8.4370      1.00000
    153      -8.4088      1.00000
    154      -8.3760      1.00000
    155      -8.3248      1.00000
    156      -8.2738      1.00000
    157      -8.2456      1.00000
    158      -8.2198      1.00000
    159      -8.2141      1.00000
    160      -8.2015      1.00000
    161      -8.1356      1.00000
    162      -8.0442      1.00000
    163      -7.9698      1.00000
    164      -7.9427      1.00000
    165      -7.9196      1.00000
    166      -7.8564      1.00000
    167      -7.8310      1.00000
    168      -7.8075      1.00000
    169      -7.7887      1.00000
    170      -7.7780      1.00000
    171      -7.6516      1.00000
    172      -7.6337      1.00000
    173      -7.5461      1.00000
    174      -7.4087      1.00000
    175      -7.2090      1.00000
    176      -7.1952      1.00000
    177      -7.1496      1.00000
    178      -7.0965      1.00000
    179      -7.0552      1.00000
    180      -7.0418      1.00000
    181      -7.0164      1.00000
    182      -7.0046      1.00000
    183      -6.9778      1.00000
    184      -6.9118      1.00000
    185      -6.7894      1.00000
    186      -6.6550      1.00000
    187      -6.6497      1.00000
    188      -6.6208      1.00000
    189      -6.5928      1.00000
    190      -6.5758      1.00000
    191      -6.5591      1.00000
    192      -6.3522      1.00000
    193      -6.3365      1.00000
    194      -6.3018      1.00000
    195      -6.2713      1.00000
    196      -6.1648      1.00000
    197      -6.1540      1.00000
    198      -6.1418      1.00000
    199      -6.0903      1.00000
    200      -5.9707      1.00000
    201      -5.9589      1.00000
    202      -5.9219      1.00000
    203      -5.9051      1.00000
    204      -5.8941      1.00000
    205      -5.8093      1.00000
    206      -5.7876      1.00000
    207      -5.7596      1.00000
    208      -5.7258      1.00000
    209      -5.7100      1.00000
    210      -5.6619      1.00000
    211      -5.6445      1.00000
    212      -5.6221      1.00000
    213      -5.6088      1.00000
    214      -5.5778      1.00000
    215      -5.5457      1.00000
    216      -5.4968      1.00000
    217      -5.4890      1.00000
    218      -5.4433      1.00000
    219      -5.4197      1.00000
    220      -5.3750      1.00000
    221      -5.3693      1.00000
    222      -5.3613      1.00000
    223      -5.3535      1.00000
    224      -5.3447      1.00000
    225      -5.3133      1.00000
    226      -5.2902      1.00000
    227      -5.2860      1.00000
    228      -5.2699      1.00000
    229      -5.2339      1.00000
    230      -5.0749      1.00000
    231      -5.0484      1.00000
    232      -5.0125      1.00000
    233      -4.9580      1.00000
    234      -4.8814      1.00000
    235      -4.7273      1.00000
    236      -4.6113      1.00000
    237      -4.5126      1.00000
    238      -3.5511      0.00000
    239      -1.7105      0.00000
    240      -1.6806      0.00000
    241      -1.6494      0.00000
    242      -1.6189      0.00000
    243      -1.5633      0.00000
    244      -1.5469      0.00000
    245      -0.2309      0.00000
    246      -0.2199      0.00000
    247      -0.2025      0.00000
    248      -0.1744      0.00000
    249      -0.1308      0.00000
    250      -0.1225      0.00000
    251      -0.1076      0.00000
    252       0.0031      0.00000
    253       0.0517      0.00000
    254       0.0810      0.00000
    255       0.1764      0.00000
    256       0.1926      0.00000
    257       0.2744      0.00000
    258       0.3025      0.00000
    259       0.7574      0.00000
    260       0.8973      0.00000
    261       0.9534      0.00000
    262       0.9658      0.00000
    263       1.0782      0.00000
    264       1.1072      0.00000
    265       1.2021      0.00000
    266       1.3687      0.00000
    267       1.4039      0.00000
    268       1.4254      0.00000
    269       1.5540      0.00000
    270       1.5953      0.00000
    271       1.6413      0.00000
    272       1.6634      0.00000
    273       1.7030      0.00000
    274       1.7394      0.00000
    275       1.7654      0.00000
    276       1.8230      0.00000
    277       1.8483      0.00000
    278       1.8819      0.00000
    279       1.9344      0.00000
    280       1.9936      0.00000
    281       2.0163      0.00000
    282       2.0294      0.00000
    283       2.0442      0.00000
    284       2.0746      0.00000
    285       2.1106      0.00000
    286       2.1848      0.00000
    287       2.2123      0.00000
    288       2.2345      0.00000
    289       2.2734      0.00000
    290       2.3781      0.00000
    291       2.4219      0.00000
    292       2.5312      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -26.0770      1.00000
      2     -26.0422      1.00000
      3     -25.9831      1.00000
      4     -25.9350      1.00000
      5     -25.9222      1.00000
      6     -25.9185      1.00000
      7     -25.8897      1.00000
      8     -25.8675      1.00000
      9     -25.8626      1.00000
     10     -25.8601      1.00000
     11     -25.8390      1.00000
     12     -25.8299      1.00000
     13     -23.8859      1.00000
     14     -23.8396      1.00000
     15     -23.7948      1.00000
     16     -23.7509      1.00000
     17     -23.7255      1.00000
     18     -23.7086      1.00000
     19     -23.6653      1.00000
     20     -23.6619      1.00000
     21     -23.6545      1.00000
     22     -23.6456      1.00000
     23     -23.6290      1.00000
     24     -23.6110      1.00000
     25     -22.2328      1.00000
     26     -22.0683      1.00000
     27     -21.8159      1.00000
     28     -20.4116      1.00000
     29     -20.3983      1.00000
     30     -20.3481      1.00000
     31     -20.3221      1.00000
     32     -20.3171      1.00000
     33     -20.3017      1.00000
     34     -18.0994      1.00000
     35     -18.0868      1.00000
     36     -18.0302      1.00000
     37     -17.9999      1.00000
     38     -17.9898      1.00000
     39     -17.9798      1.00000
     40     -17.4914      1.00000
     41     -17.4762      1.00000
     42     -17.4281      1.00000
     43     -17.4049      1.00000
     44     -17.4008      1.00000
     45     -17.3827      1.00000
     46     -15.4054      1.00000
     47     -15.3686      1.00000
     48     -15.3278      1.00000
     49     -15.3100      1.00000
     50     -15.2782      1.00000
     51     -15.2637      1.00000
     52     -13.9888      1.00000
     53     -13.9744      1.00000
     54     -13.9288      1.00000
     55     -13.9014      1.00000
     56     -13.8950      1.00000
     57     -13.8784      1.00000
     58     -13.5140      1.00000
     59     -13.4300      1.00000
     60     -13.3725      1.00000
     61     -13.3484      1.00000
     62     -13.3066      1.00000
     63     -13.2592      1.00000
     64     -12.6931      1.00000
     65     -12.6469      1.00000
     66     -12.6180      1.00000
     67     -12.6135      1.00000
     68     -12.5654      1.00000
     69     -12.5534      1.00000
     70     -11.8834      1.00000
     71     -11.8190      1.00000
     72     -11.7824      1.00000
     73     -11.7727      1.00000
     74     -11.6935      1.00000
     75     -11.6850      1.00000
     76     -11.6712      1.00000
     77     -11.6393      1.00000
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    280       1.9464      0.00000
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    289       2.2526      0.00000
    290       2.3562      0.00000
    291       2.3623      0.00000
    292       2.4574      0.00000

 k-point     3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
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      2     -26.0422      1.00000
      3     -25.9831      1.00000
      4     -25.9350      1.00000
      5     -25.9222      1.00000
      6     -25.9186      1.00000
      7     -25.8897      1.00000
      8     -25.8676      1.00000
      9     -25.8627      1.00000
     10     -25.8600      1.00000
     11     -25.8390      1.00000
     12     -25.8299      1.00000
     13     -23.8859      1.00000
     14     -23.8396      1.00000
     15     -23.7948      1.00000
     16     -23.7509      1.00000
     17     -23.7255      1.00000
     18     -23.7086      1.00000
     19     -23.6653      1.00000
     20     -23.6619      1.00000
     21     -23.6545      1.00000
     22     -23.6456      1.00000
     23     -23.6289      1.00000
     24     -23.6110      1.00000
     25     -22.2328      1.00000
     26     -22.0683      1.00000
     27     -21.8159      1.00000
     28     -20.4116      1.00000
     29     -20.3983      1.00000
     30     -20.3481      1.00000
     31     -20.3220      1.00000
     32     -20.3171      1.00000
     33     -20.3017      1.00000
     34     -18.0992      1.00000
     35     -18.0871      1.00000
     36     -18.0304      1.00000
     37     -17.9984      1.00000
     38     -17.9902      1.00000
     39     -17.9805      1.00000
     40     -17.4914      1.00000
     41     -17.4762      1.00000
     42     -17.4281      1.00000
     43     -17.4049      1.00000
     44     -17.4008      1.00000
     45     -17.3827      1.00000
     46     -15.4029      1.00000
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     48     -15.3193      1.00000
     49     -15.3031      1.00000
     50     -15.2839      1.00000
     51     -15.2673      1.00000
     52     -13.9887      1.00000
     53     -13.9743      1.00000
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     55     -13.9010      1.00000
     56     -13.8932      1.00000
     57     -13.8803      1.00000
     58     -13.5035      1.00000
     59     -13.4406      1.00000
     60     -13.3702      1.00000
     61     -13.3384      1.00000
     62     -13.3130      1.00000
     63     -13.2663      1.00000
     64     -12.6832      1.00000
     65     -12.6612      1.00000
     66     -12.6219      1.00000
     67     -12.5936      1.00000
     68     -12.5722      1.00000
     69     -12.5560      1.00000
     70     -11.8776      1.00000
     71     -11.8283      1.00000
     72     -11.7757      1.00000
     73     -11.7449      1.00000
     74     -11.7267      1.00000
     75     -11.6945      1.00000
     76     -11.6755      1.00000
     77     -11.6314      1.00000
     78     -11.6198      1.00000
     79     -11.6004      1.00000
     80     -11.5819      1.00000
     81     -11.5120      1.00000
     82     -11.4755      1.00000
     83     -11.3661      1.00000
     84     -11.3383      1.00000
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     86     -11.2601      1.00000
     87     -11.2095      1.00000
     88     -10.8453      1.00000
     89     -10.8252      1.00000
     90     -10.7470      1.00000
     91     -10.7425      1.00000
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     95     -10.1530      1.00000
     96     -10.1337      1.00000
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     98     -10.0945      1.00000
     99     -10.0729      1.00000
    100     -10.0535      1.00000
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    238      -3.5513      0.00000
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    248      -0.1747      0.00000
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    250      -0.1215      0.00000
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    252       0.0180      0.00000
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    263       1.1113      0.00000
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    266       1.3204      0.00000
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    268       1.5261      0.00000
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    270       1.6005      0.00000
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    280       1.9391      0.00000
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    283       2.0141      0.00000
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    289       2.2506      0.00000
    290       2.2996      0.00000
    291       2.3880      0.00000
    292       2.4624      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -26.0770      1.00000
      2     -26.0422      1.00000
      3     -25.9831      1.00000
      4     -25.9350      1.00000
      5     -25.9222      1.00000
      6     -25.9186      1.00000
      7     -25.8897      1.00000
      8     -25.8676      1.00000
      9     -25.8627      1.00000
     10     -25.8600      1.00000
     11     -25.8390      1.00000
     12     -25.8299      1.00000
     13     -23.8859      1.00000
     14     -23.8396      1.00000
     15     -23.7948      1.00000
     16     -23.7509      1.00000
     17     -23.7255      1.00000
     18     -23.7086      1.00000
     19     -23.6653      1.00000
     20     -23.6619      1.00000
     21     -23.6545      1.00000
     22     -23.6456      1.00000
     23     -23.6289      1.00000
     24     -23.6110      1.00000
     25     -22.2328      1.00000
     26     -22.0683      1.00000
     27     -21.8159      1.00000
     28     -20.4116      1.00000
     29     -20.3983      1.00000
     30     -20.3481      1.00000
     31     -20.3220      1.00000
     32     -20.3171      1.00000
     33     -20.3017      1.00000
     34     -18.0991      1.00000
     35     -18.0870      1.00000
     36     -18.0310      1.00000
     37     -17.9982      1.00000
     38     -17.9904      1.00000
     39     -17.9802      1.00000
     40     -17.4914      1.00000
     41     -17.4762      1.00000
     42     -17.4281      1.00000
     43     -17.4049      1.00000
     44     -17.4008      1.00000
     45     -17.3827      1.00000
     46     -15.4022      1.00000
     47     -15.3709      1.00000
     48     -15.3365      1.00000
     49     -15.2939      1.00000
     50     -15.2874      1.00000
     51     -15.2628      1.00000
     52     -13.9885      1.00000
     53     -13.9745      1.00000
     54     -13.9303      1.00000
     55     -13.9009      1.00000
     56     -13.8936      1.00000
     57     -13.8794      1.00000
     58     -13.5050      1.00000
     59     -13.4362      1.00000
     60     -13.3739      1.00000
     61     -13.3433      1.00000
     62     -13.3144      1.00000
     63     -13.2589      1.00000
     64     -12.6859      1.00000
     65     -12.6501      1.00000
     66     -12.6341      1.00000
     67     -12.5907      1.00000
     68     -12.5751      1.00000
     69     -12.5527      1.00000
     70     -11.8828      1.00000
     71     -11.8203      1.00000
     72     -11.7749      1.00000
     73     -11.7445      1.00000
     74     -11.7307      1.00000
     75     -11.7050      1.00000
     76     -11.6690      1.00000
     77     -11.6289      1.00000
     78     -11.6160      1.00000
     79     -11.5967      1.00000
     80     -11.5844      1.00000
     81     -11.5134      1.00000
     82     -11.4796      1.00000
     83     -11.3647      1.00000
     84     -11.3348      1.00000
     85     -11.3094      1.00000
     86     -11.2629      1.00000
     87     -11.2096      1.00000
     88     -10.8455      1.00000
     89     -10.8246      1.00000
     90     -10.7449      1.00000
     91     -10.7431      1.00000
     92     -10.7363      1.00000
     93     -10.7187      1.00000
     94     -10.3458      1.00000
     95     -10.1465      1.00000
     96     -10.1356      1.00000
     97     -10.1145      1.00000
     98     -10.1022      1.00000
     99     -10.0589      1.00000
    100     -10.0558      1.00000
    101     -10.0414      1.00000
    102     -10.0201      1.00000
    103      -9.9942      1.00000
    104      -9.9716      1.00000
    105      -9.9305      1.00000
    106      -9.8958      1.00000
    107      -9.8637      1.00000
    108      -9.8468      1.00000
    109      -9.8399      1.00000
    110      -9.8101      1.00000
    111      -9.7988      1.00000
    112      -9.7889      1.00000
    113      -9.7845      1.00000
    114      -9.7745      1.00000
    115      -9.7650      1.00000
    116      -9.7542      1.00000
    117      -9.7426      1.00000
    118      -9.7128      1.00000
    119      -9.7075      1.00000
    120      -9.7008      1.00000
    121      -9.6845      1.00000
    122      -9.6578      1.00000
    123      -9.6317      1.00000
    124      -9.3531      1.00000
    125      -9.3307      1.00000
    126      -9.2974      1.00000
    127      -9.2419      1.00000
    128      -9.1991      1.00000
    129      -9.1845      1.00000
    130      -9.1756      1.00000
    131      -9.1568      1.00000
    132      -9.1361      1.00000
    133      -9.1221      1.00000
    134      -9.1117      1.00000
    135      -9.1046      1.00000
    136      -9.0893      1.00000
    137      -9.0710      1.00000
    138      -9.0622      1.00000
    139      -9.0415      1.00000
    140      -9.0152      1.00000
    141      -8.9752      1.00000
    142      -8.8540      1.00000
    143      -8.8264      1.00000
    144      -8.7556      1.00000
    145      -8.7432      1.00000
    146      -8.7238      1.00000
    147      -8.7057      1.00000
    148      -8.6275      1.00000
    149      -8.5953      1.00000
    150      -8.4980      1.00000
    151      -8.4669      1.00000
    152      -8.4481      1.00000
    153      -8.4061      1.00000
    154      -8.3787      1.00000
    155      -8.3286      1.00000
    156      -8.2815      1.00000
    157      -8.2594      1.00000
    158      -8.2419      1.00000
    159      -8.2163      1.00000
    160      -8.1816      1.00000
    161      -8.1405      1.00000
    162      -8.0209      1.00000
    163      -7.9585      1.00000
    164      -7.9416      1.00000
    165      -7.8995      1.00000
    166      -7.8542      1.00000
    167      -7.8339      1.00000
    168      -7.8028      1.00000
    169      -7.7955      1.00000
    170      -7.7780      1.00000
    171      -7.6663      1.00000
    172      -7.6399      1.00000
    173      -7.5523      1.00000
    174      -7.4054      1.00000
    175      -7.2081      1.00000
    176      -7.1936      1.00000
    177      -7.1346      1.00000
    178      -7.1160      1.00000
    179      -7.0551      1.00000
    180      -7.0378      1.00000
    181      -7.0212      1.00000
    182      -7.0036      1.00000
    183      -6.9747      1.00000
    184      -6.9106      1.00000
    185      -6.7891      1.00000
    186      -6.6565      1.00000
    187      -6.6487      1.00000
    188      -6.6185      1.00000
    189      -6.5931      1.00000
    190      -6.5755      1.00000
    191      -6.5602      1.00000
    192      -6.3522      1.00000
    193      -6.3364      1.00000
    194      -6.3016      1.00000
    195      -6.2717      1.00000
    196      -6.1599      1.00000
    197      -6.1563      1.00000
    198      -6.1455      1.00000
    199      -6.0900      1.00000
    200      -5.9704      1.00000
    201      -5.9601      1.00000
    202      -5.9213      1.00000
    203      -5.9079      1.00000
    204      -5.8779      1.00000
    205      -5.8192      1.00000
    206      -5.7781      1.00000
    207      -5.7508      1.00000
    208      -5.7414      1.00000
    209      -5.7138      1.00000
    210      -5.6586      1.00000
    211      -5.6440      1.00000
    212      -5.6330      1.00000
    213      -5.5934      1.00000
    214      -5.5835      1.00000
    215      -5.5548      1.00000
    216      -5.5043      1.00000
    217      -5.4879      1.00000
    218      -5.4451      1.00000
    219      -5.4184      1.00000
    220      -5.3771      1.00000
    221      -5.3704      1.00000
    222      -5.3615      1.00000
    223      -5.3466      1.00000
    224      -5.3395      1.00000
    225      -5.3132      1.00000
    226      -5.2898      1.00000
    227      -5.2853      1.00000
    228      -5.2697      1.00000
    229      -5.2337      1.00000
    230      -5.0722      1.00000
    231      -5.0490      1.00000
    232      -5.0136      1.00000
    233      -4.9578      1.00000
    234      -4.8812      1.00000
    235      -4.7274      1.00000
    236      -4.6107      1.00000
    237      -4.5132      1.00000
    238      -3.5512      0.00000
    239      -1.6969      0.00000
    240      -1.6662      0.00000
    241      -1.6467      0.00000
    242      -1.6286      0.00000
    243      -1.5853      0.00000
    244      -1.5525      0.00000
    245      -0.2229      0.00000
    246      -0.2169      0.00000
    247      -0.2019      0.00000
    248      -0.1751      0.00000
    249      -0.1307      0.00000
    250      -0.1211      0.00000
    251      -0.1099      0.00000
    252       0.0175      0.00000
    253       0.0911      0.00000
    254       0.1333      0.00000
    255       0.1403      0.00000
    256       0.1740      0.00000
    257       0.2249      0.00000
    258       0.2958      0.00000
    259       0.7296      0.00000
    260       0.8399      0.00000
    261       0.8867      0.00000
    262       0.9656      0.00000
    263       1.1034      0.00000
    264       1.2170      0.00000
    265       1.2799      0.00000
    266       1.3313      0.00000
    267       1.4150      0.00000
    268       1.5051      0.00000
    269       1.5526      0.00000
    270       1.6168      0.00000
    271       1.6396      0.00000
    272       1.7042      0.00000
    273       1.7584      0.00000
    274       1.7739      0.00000
    275       1.8221      0.00000
    276       1.8394      0.00000
    277       1.8756      0.00000
    278       1.8959      0.00000
    279       1.9261      0.00000
    280       1.9500      0.00000
    281       1.9792      0.00000
    282       1.9897      0.00000
    283       2.0202      0.00000
    284       2.0557      0.00000
    285       2.0590      0.00000
    286       2.1231      0.00000
    287       2.1470      0.00000
    288       2.2207      0.00000
    289       2.2314      0.00000
    290       2.2941      0.00000
    291       2.3854      0.00000
    292       2.4243      0.00000

 spin component 2

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -26.0363      1.00000
      2     -26.0028      1.00000
      3     -25.9256      1.00000
      4     -25.9225      1.00000
      5     -25.8900      1.00000
      6     -25.8891      1.00000
      7     -25.8760      1.00000
      8     -25.8628      1.00000
      9     -25.8585      1.00000
     10     -25.8558      1.00000
     11     -25.8350      1.00000
     12     -25.8260      1.00000
     13     -23.8426      1.00000
     14     -23.7878      1.00000
     15     -23.7469      1.00000
     16     -23.7150      1.00000
     17     -23.6887      1.00000
     18     -23.6835      1.00000
     19     -23.6484      1.00000
     20     -23.6441      1.00000
     21     -23.6404      1.00000
     22     -23.6297      1.00000
     23     -23.6245      1.00000
     24     -23.6058      1.00000
     25     -21.8955      1.00000
     26     -21.8791      1.00000
     27     -20.7208      1.00000
     28     -20.4063      1.00000
     29     -20.3910      1.00000
     30     -20.3466      1.00000
     31     -20.3216      1.00000
     32     -20.3165      1.00000
     33     -20.3012      1.00000
     34     -18.0885      1.00000
     35     -18.0716      1.00000
     36     -18.0272      1.00000
     37     -17.9981      1.00000
     38     -17.9882      1.00000
     39     -17.9785      1.00000
     40     -17.4905      1.00000
     41     -17.4746      1.00000
     42     -17.4278      1.00000
     43     -17.4048      1.00000
     44     -17.4007      1.00000
     45     -17.3826      1.00000
     46     -15.3958      1.00000
     47     -15.3498      1.00000
     48     -15.3151      1.00000
     49     -15.2986      1.00000
     50     -15.2704      1.00000
     51     -15.2582      1.00000
     52     -13.9832      1.00000
     53     -13.9675      1.00000
     54     -13.9264      1.00000
     55     -13.8997      1.00000
     56     -13.8933      1.00000
     57     -13.8779      1.00000
     58     -13.5371      1.00000
     59     -13.3961      1.00000
     60     -13.3539      1.00000
     61     -13.3389      1.00000
     62     -13.2555      1.00000
     63     -13.2443      1.00000
     64     -12.6944      1.00000
     65     -12.6402      1.00000
     66     -12.6133      1.00000
     67     -12.5976      1.00000
     68     -12.5593      1.00000
     69     -12.5494      1.00000
     70     -11.8415      1.00000
     71     -11.7889      1.00000
     72     -11.7486      1.00000
     73     -11.7437      1.00000
     74     -11.7125      1.00000
     75     -11.7071      1.00000
     76     -11.6868      1.00000
     77     -11.6164      1.00000
     78     -11.6004      1.00000
     79     -11.5616      1.00000
     80     -11.5394      1.00000
     81     -11.4517      1.00000
     82     -11.4265      1.00000
     83     -11.3949      1.00000
     84     -11.3515      1.00000
     85     -11.2791      1.00000
     86     -11.1516      1.00000
     87     -11.1159      1.00000
     88     -10.8271      1.00000
     89     -10.7684      1.00000
     90     -10.7471      1.00000
     91     -10.7310      1.00000
     92     -10.7232      1.00000
     93     -10.6984      1.00000
     94     -10.2222      1.00000
     95     -10.1288      1.00000
     96     -10.1084      1.00000
     97     -10.0817      1.00000
     98     -10.0726      1.00000
     99     -10.0661      1.00000
    100     -10.0306      1.00000
    101     -10.0193      1.00000
    102      -9.9913      1.00000
    103      -9.9655      1.00000
    104      -9.9324      1.00000
    105      -9.9124      1.00000
    106      -9.8868      1.00000
    107      -9.8710      1.00000
    108      -9.8413      1.00000
    109      -9.8169      1.00000
    110      -9.8009      1.00000
    111      -9.7857      1.00000
    112      -9.7779      1.00000
    113      -9.7651      1.00000
    114      -9.7575      1.00000
    115      -9.7507      1.00000
    116      -9.7337      1.00000
    117      -9.7197      1.00000
    118      -9.7104      1.00000
    119      -9.6992      1.00000
    120      -9.6834      1.00000
    121      -9.6456      1.00000
    122      -9.5903      1.00000
    123      -9.4882      1.00000
    124      -9.3462      1.00000
    125      -9.3197      1.00000
    126      -9.2557      1.00000
    127      -9.2264      1.00000
    128      -9.1939      1.00000
    129      -9.1840      1.00000
    130      -9.1638      1.00000
    131      -9.1475      1.00000
    132      -9.1340      1.00000
    133      -9.1268      1.00000
    134      -9.1155      1.00000
    135      -9.1087      1.00000
    136      -9.0964      1.00000
    137      -9.0596      1.00000
    138      -9.0416      1.00000
    139      -9.0254      1.00000
    140      -9.0156      1.00000
    141      -8.9713      1.00000
    142      -8.8086      1.00000
    143      -8.7556      1.00000
    144      -8.7474      1.00000
    145      -8.7038      1.00000
    146      -8.6839      1.00000
    147      -8.6704      1.00000
    148      -8.4836      1.00000
    149      -8.4624      1.00000
    150      -8.4541      1.00000
    151      -8.4241      1.00000
    152      -8.3872      1.00000
    153      -8.3583      1.00000
    154      -8.3490      1.00000
    155      -8.2382      1.00000
    156      -8.2201      1.00000
    157      -8.2076      1.00000
    158      -8.1978      1.00000
    159      -8.1400      1.00000
    160      -8.0849      1.00000
    161      -7.9937      1.00000
    162      -7.9360      1.00000
    163      -7.8766      1.00000
    164      -7.8632      1.00000
    165      -7.8179      1.00000
    166      -7.7964      1.00000
    167      -7.6975      1.00000
    168      -7.6693      1.00000
    169      -7.6484      1.00000
    170      -7.5826      1.00000
    171      -7.5611      1.00000
    172      -7.5263      1.00000
    173      -7.2285      1.00000
    174      -7.1968      1.00000
    175      -7.1388      1.00000
    176      -7.1178      1.00000
    177      -7.0808      1.00000
    178      -7.0455      1.00000
    179      -7.0346      1.00000
    180      -7.0128      1.00000
    181      -6.8752      1.00000
    182      -6.8306      1.00000
    183      -6.7225      1.00000
    184      -6.6108      1.00000
    185      -6.5945      1.00000
    186      -6.5217      1.00000
    187      -6.5056      1.00000
    188      -6.4082      1.00000
    189      -6.3520      1.00000
    190      -6.3205      1.00000
    191      -6.3078      1.00000
    192      -6.2795      1.00000
    193      -6.1927      1.00000
    194      -6.1765      1.00000
    195      -6.1415      1.00000
    196      -6.1203      1.00000
    197      -6.1135      1.00000
    198      -6.0123      1.00000
    199      -5.9358      1.00000
    200      -5.8895      1.00000
    201      -5.8541      1.00000
    202      -5.8067      1.00000
    203      -5.7783      1.00000
    204      -5.7649      1.00000
    205      -5.7454      1.00000
    206      -5.7376      1.00000
    207      -5.6892      1.00000
    208      -5.6653      1.00000
    209      -5.6472      1.00000
    210      -5.6106      1.00000
    211      -5.5934      1.00000
    212      -5.5519      1.00000
    213      -5.5353      1.00000
    214      -5.5099      1.00000
    215      -5.4795      1.00000
    216      -5.4743      1.00000
    217      -5.4351      1.00000
    218      -5.3907      1.00000
    219      -5.3724      1.00000
    220      -5.3679      1.00000
    221      -5.3589      1.00000
    222      -5.3526      1.00000
    223      -5.3422      1.00000
    224      -5.3120      1.00000
    225      -5.2899      1.00000
    226      -5.2858      1.00000
    227      -5.2698      1.00000
    228      -5.1245      1.00000
    229      -4.7886      1.00000
    230      -4.3398      1.00000
    231      -4.3222      1.00000
    232      -4.2471      1.00000
    233      -3.9362      1.00000
    234      -3.8178      0.00000
    235      -3.5374      0.00000
    236      -3.1442      0.00000
    237      -2.9798      0.00000
    238      -2.8045      0.00000
    239      -1.6830      0.00000
    240      -1.6548      0.00000
    241      -1.6461      0.00000
    242      -1.6002      0.00000
    243      -1.5589      0.00000
    244      -1.5398      0.00000
    245      -0.2218      0.00000
    246      -0.2034      0.00000
    247      -0.1742      0.00000
    248      -0.1665      0.00000
    249      -0.1309      0.00000
    250      -0.1226      0.00000
    251      -0.1077      0.00000
    252       0.0216      0.00000
    253       0.0653      0.00000
    254       0.0843      0.00000
    255       0.2015      0.00000
    256       0.2178      0.00000
    257       0.2791      0.00000
    258       0.3062      0.00000
    259       0.7726      0.00000
    260       0.9092      0.00000
    261       0.9690      0.00000
    262       0.9923      0.00000
    263       1.0825      0.00000
    264       1.1183      0.00000
    265       1.2143      0.00000
    266       1.3808      0.00000
    267       1.4067      0.00000
    268       1.4297      0.00000
    269       1.5682      0.00000
    270       1.6023      0.00000
    271       1.6497      0.00000
    272       1.6732      0.00000
    273       1.7204      0.00000
    274       1.7545      0.00000
    275       1.7690      0.00000
    276       1.8285      0.00000
    277       1.8569      0.00000
    278       1.8887      0.00000
    279       1.9390      0.00000
    280       2.0020      0.00000
    281       2.0226      0.00000
    282       2.0357      0.00000
    283       2.0499      0.00000
    284       2.0949      0.00000
    285       2.1196      0.00000
    286       2.1945      0.00000
    287       2.2178      0.00000
    288       2.2548      0.00000
    289       2.3092      0.00000
    290       2.3937      0.00000
    291       2.4150      0.00000
    292       2.4496      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -26.0363      1.00000
      2     -26.0028      1.00000
      3     -25.9256      1.00000
      4     -25.9225      1.00000
      5     -25.8900      1.00000
      6     -25.8891      1.00000
      7     -25.8760      1.00000
      8     -25.8628      1.00000
      9     -25.8585      1.00000
     10     -25.8558      1.00000
     11     -25.8350      1.00000
     12     -25.8260      1.00000
     13     -23.8426      1.00000
     14     -23.7878      1.00000
     15     -23.7469      1.00000
     16     -23.7150      1.00000
     17     -23.6887      1.00000
     18     -23.6836      1.00000
     19     -23.6484      1.00000
     20     -23.6440      1.00000
     21     -23.6404      1.00000
     22     -23.6297      1.00000
     23     -23.6245      1.00000
     24     -23.6058      1.00000
     25     -21.8955      1.00000
     26     -21.8791      1.00000
     27     -20.7208      1.00000
     28     -20.4063      1.00000
     29     -20.3910      1.00000
     30     -20.3465      1.00000
     31     -20.3216      1.00000
     32     -20.3165      1.00000
     33     -20.3012      1.00000
     34     -18.0882      1.00000
     35     -18.0712      1.00000
     36     -18.0267      1.00000
     37     -17.9988      1.00000
     38     -17.9886      1.00000
     39     -17.9786      1.00000
     40     -17.4905      1.00000
     41     -17.4746      1.00000
     42     -17.4278      1.00000
     43     -17.4048      1.00000
     44     -17.4007      1.00000
     45     -17.3826      1.00000
     46     -15.3825      1.00000
     47     -15.3430      1.00000
     48     -15.3241      1.00000
     49     -15.3032      1.00000
     50     -15.2759      1.00000
     51     -15.2611      1.00000
     52     -13.9836      1.00000
     53     -13.9675      1.00000
     54     -13.9261      1.00000
     55     -13.9010      1.00000
     56     -13.8946      1.00000
     57     -13.8780      1.00000
     58     -13.4847      1.00000
     59     -13.4207      1.00000
     60     -13.3477      1.00000
     61     -13.3280      1.00000
     62     -13.3016      1.00000
     63     -13.2496      1.00000
     64     -12.6751      1.00000
     65     -12.6327      1.00000
     66     -12.6120      1.00000
     67     -12.6087      1.00000
     68     -12.5636      1.00000
     69     -12.5516      1.00000
     70     -11.8555      1.00000
     71     -11.7874      1.00000
     72     -11.7769      1.00000
     73     -11.7513      1.00000
     74     -11.6831      1.00000
     75     -11.6680      1.00000
     76     -11.6582      1.00000
     77     -11.6227      1.00000
     78     -11.6039      1.00000
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    274       1.7744      0.00000
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    276       1.8558      0.00000
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    278       1.8980      0.00000
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    280       1.9512      0.00000
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    289       2.2487      0.00000
    290       2.3197      0.00000
    291       2.4204      0.00000
    292       2.4769      0.00000

 k-point     3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -26.0363      1.00000
      2     -26.0028      1.00000
      3     -25.9256      1.00000
      4     -25.9224      1.00000
      5     -25.8900      1.00000
      6     -25.8891      1.00000
      7     -25.8760      1.00000
      8     -25.8629      1.00000
      9     -25.8585      1.00000
     10     -25.8557      1.00000
     11     -25.8350      1.00000
     12     -25.8260      1.00000
     13     -23.8426      1.00000
     14     -23.7878      1.00000
     15     -23.7469      1.00000
     16     -23.7150      1.00000
     17     -23.6888      1.00000
     18     -23.6835      1.00000
     19     -23.6484      1.00000
     20     -23.6441      1.00000
     21     -23.6404      1.00000
     22     -23.6297      1.00000
     23     -23.6245      1.00000
     24     -23.6058      1.00000
     25     -21.8955      1.00000
     26     -21.8791      1.00000
     27     -20.7208      1.00000
     28     -20.4063      1.00000
     29     -20.3910      1.00000
     30     -20.3465      1.00000
     31     -20.3216      1.00000
     32     -20.3165      1.00000
     33     -20.3012      1.00000
     34     -18.0881      1.00000
     35     -18.0715      1.00000
     36     -18.0269      1.00000
     37     -17.9973      1.00000
     38     -17.9890      1.00000
     39     -17.9793      1.00000
     40     -17.4905      1.00000
     41     -17.4746      1.00000
     42     -17.4278      1.00000
     43     -17.4048      1.00000
     44     -17.4007      1.00000
     45     -17.3826      1.00000
     46     -15.3804      1.00000
     47     -15.3560      1.00000
     48     -15.3103      1.00000
     49     -15.2977      1.00000
     50     -15.2805      1.00000
     51     -15.2649      1.00000
     52     -13.9835      1.00000
     53     -13.9674      1.00000
     54     -13.9270      1.00000
     55     -13.9006      1.00000
     56     -13.8928      1.00000
     57     -13.8799      1.00000
     58     -13.4791      1.00000
     59     -13.4247      1.00000
     60     -13.3539      1.00000
     61     -13.3226      1.00000
     62     -13.2993      1.00000
     63     -13.2527      1.00000
     64     -12.6679      1.00000
     65     -12.6498      1.00000
     66     -12.6120      1.00000
     67     -12.5901      1.00000
     68     -12.5693      1.00000
     69     -12.5541      1.00000
     70     -11.8497      1.00000
     71     -11.7999      1.00000
     72     -11.7648      1.00000
     73     -11.7296      1.00000
     74     -11.7067      1.00000
     75     -11.6757      1.00000
     76     -11.6620      1.00000
     77     -11.6159      1.00000
     78     -11.6073      1.00000
     79     -11.5917      1.00000
     80     -11.5594      1.00000
     81     -11.4638      1.00000
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     83     -11.3514      1.00000
     84     -11.3036      1.00000
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     86     -11.2013      1.00000
     87     -11.1086      1.00000
     88     -10.8088      1.00000
     89     -10.7886      1.00000
     90     -10.7413      1.00000
     91     -10.7346      1.00000
     92     -10.7212      1.00000
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     95     -10.1333      1.00000
     96     -10.1043      1.00000
     97     -10.0868      1.00000
     98     -10.0729      1.00000
     99     -10.0576      1.00000
    100     -10.0301      1.00000
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    236      -3.1441      0.00000
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    239      -1.6691      0.00000
    240      -1.6548      0.00000
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    242      -1.6102      0.00000
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    248      -0.1572      0.00000
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    250      -0.1215      0.00000
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    252       0.0355      0.00000
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    263       1.1338      0.00000
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    265       1.3024      0.00000
    266       1.3267      0.00000
    267       1.4322      0.00000
    268       1.5346      0.00000
    269       1.5609      0.00000
    270       1.6074      0.00000
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    276       1.8554      0.00000
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    280       1.9428      0.00000
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    283       2.0181      0.00000
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    287       2.1557      0.00000
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    289       2.2632      0.00000
    290       2.3302      0.00000
    291       2.4028      0.00000
    292       2.4740      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -26.0363      1.00000
      2     -26.0028      1.00000
      3     -25.9256      1.00000
      4     -25.9224      1.00000
      5     -25.8900      1.00000
      6     -25.8891      1.00000
      7     -25.8760      1.00000
      8     -25.8629      1.00000
      9     -25.8586      1.00000
     10     -25.8557      1.00000
     11     -25.8350      1.00000
     12     -25.8260      1.00000
     13     -23.8426      1.00000
     14     -23.7878      1.00000
     15     -23.7469      1.00000
     16     -23.7150      1.00000
     17     -23.6888      1.00000
     18     -23.6835      1.00000
     19     -23.6484      1.00000
     20     -23.6440      1.00000
     21     -23.6404      1.00000
     22     -23.6297      1.00000
     23     -23.6245      1.00000
     24     -23.6058      1.00000
     25     -21.8955      1.00000
     26     -21.8791      1.00000
     27     -20.7208      1.00000
     28     -20.4063      1.00000
     29     -20.3910      1.00000
     30     -20.3466      1.00000
     31     -20.3216      1.00000
     32     -20.3165      1.00000
     33     -20.3012      1.00000
     34     -18.0880      1.00000
     35     -18.0714      1.00000
     36     -18.0275      1.00000
     37     -17.9971      1.00000
     38     -17.9892      1.00000
     39     -17.9790      1.00000
     40     -17.4905      1.00000
     41     -17.4746      1.00000
     42     -17.4278      1.00000
     43     -17.4048      1.00000
     44     -17.4007      1.00000
     45     -17.3826      1.00000
     46     -15.3787      1.00000
     47     -15.3497      1.00000
     48     -15.3278      1.00000
     49     -15.2900      1.00000
     50     -15.2844      1.00000
     51     -15.2592      1.00000
     52     -13.9833      1.00000
     53     -13.9676      1.00000
     54     -13.9274      1.00000
     55     -13.9005      1.00000
     56     -13.8932      1.00000
     57     -13.8791      1.00000
     58     -13.4825      1.00000
     59     -13.4191      1.00000
     60     -13.3533      1.00000
     61     -13.3288      1.00000
     62     -13.3031      1.00000
     63     -13.2452      1.00000
     64     -12.6705      1.00000
     65     -12.6381      1.00000
     66     -12.6249      1.00000
     67     -12.5870      1.00000
     68     -12.5731      1.00000
     69     -12.5499      1.00000
     70     -11.8577      1.00000
     71     -11.7855      1.00000
     72     -11.7654      1.00000
     73     -11.7295      1.00000
     74     -11.7123      1.00000
     75     -11.6863      1.00000
     76     -11.6533      1.00000
     77     -11.6183      1.00000
     78     -11.6046      1.00000
     79     -11.5858      1.00000
     80     -11.5590      1.00000
     81     -11.4708      1.00000
     82     -11.4447      1.00000
     83     -11.3509      1.00000
     84     -11.3023      1.00000
     85     -11.2800      1.00000
     86     -11.2040      1.00000
     87     -11.1087      1.00000
     88     -10.8091      1.00000
     89     -10.7879      1.00000
     90     -10.7405      1.00000
     91     -10.7341      1.00000
     92     -10.7255      1.00000
     93     -10.6974      1.00000
     94     -10.2220      1.00000
     95     -10.1275      1.00000
     96     -10.1090      1.00000
     97     -10.0903      1.00000
     98     -10.0771      1.00000
     99     -10.0439      1.00000
    100     -10.0392      1.00000
    101     -10.0167      1.00000
    102      -9.9910      1.00000
    103      -9.9762      1.00000
    104      -9.9406      1.00000
    105      -9.9179      1.00000
    106      -9.8859      1.00000
    107      -9.8470      1.00000
    108      -9.8345      1.00000
    109      -9.8212      1.00000
    110      -9.7920      1.00000
    111      -9.7869      1.00000
    112      -9.7771      1.00000
    113      -9.7696      1.00000
    114      -9.7595      1.00000
    115      -9.7480      1.00000
    116      -9.7340      1.00000
    117      -9.7272      1.00000
    118      -9.7078      1.00000
    119      -9.6989      1.00000
    120      -9.6914      1.00000
    121      -9.6493      1.00000
    122      -9.5587      1.00000
    123      -9.5167      1.00000
    124      -9.3434      1.00000
    125      -9.3221      1.00000
    126      -9.2824      1.00000
    127      -9.2297      1.00000
    128      -9.1961      1.00000
    129      -9.1798      1.00000
    130      -9.1649      1.00000
    131      -9.1482      1.00000
    132      -9.1308      1.00000
    133      -9.1192      1.00000
    134      -9.1063      1.00000
    135      -9.0981      1.00000
    136      -9.0796      1.00000
    137      -9.0635      1.00000
    138      -9.0551      1.00000
    139      -9.0256      1.00000
    140      -9.0068      1.00000
    141      -8.9692      1.00000
    142      -8.7864      1.00000
    143      -8.7677      1.00000
    144      -8.7334      1.00000
    145      -8.7172      1.00000
    146      -8.7026      1.00000
    147      -8.6668      1.00000
    148      -8.4790      1.00000
    149      -8.4669      1.00000
    150      -8.4418      1.00000
    151      -8.4214      1.00000
    152      -8.3924      1.00000
    153      -8.3742      1.00000
    154      -8.3593      1.00000
    155      -8.2400      1.00000
    156      -8.2298      1.00000
    157      -8.2124      1.00000
    158      -8.1889      1.00000
    159      -8.1404      1.00000
    160      -8.0849      1.00000
    161      -7.9909      1.00000
    162      -7.9241      1.00000
    163      -7.8825      1.00000
    164      -7.8349      1.00000
    165      -7.8077      1.00000
    166      -7.7974      1.00000
    167      -7.7215      1.00000
    168      -7.6791      1.00000
    169      -7.6266      1.00000
    170      -7.5881      1.00000
    171      -7.5725      1.00000
    172      -7.5246      1.00000
    173      -7.2291      1.00000
    174      -7.1977      1.00000
    175      -7.1383      1.00000
    176      -7.1124      1.00000
    177      -7.0822      1.00000
    178      -7.0489      1.00000
    179      -7.0323      1.00000
    180      -7.0159      1.00000
    181      -6.8767      1.00000
    182      -6.8288      1.00000
    183      -6.7216      1.00000
    184      -6.6062      1.00000
    185      -6.5995      1.00000
    186      -6.5191      1.00000
    187      -6.5069      1.00000
    188      -6.4076      1.00000
    189      -6.3520      1.00000
    190      -6.3209      1.00000
    191      -6.3081      1.00000
    192      -6.2795      1.00000
    193      -6.1901      1.00000
    194      -6.1803      1.00000
    195      -6.1377      1.00000
    196      -6.1230      1.00000
    197      -6.1140      1.00000
    198      -6.0141      1.00000
    199      -5.9347      1.00000
    200      -5.8874      1.00000
    201      -5.8503      1.00000
    202      -5.7990      1.00000
    203      -5.7831      1.00000
    204      -5.7650      1.00000
    205      -5.7455      1.00000
    206      -5.7314      1.00000
    207      -5.6993      1.00000
    208      -5.6625      1.00000
    209      -5.6510      1.00000
    210      -5.6125      1.00000
    211      -5.5862      1.00000
    212      -5.5587      1.00000
    213      -5.5412      1.00000
    214      -5.5133      1.00000
    215      -5.4870      1.00000
    216      -5.4661      1.00000
    217      -5.4371      1.00000
    218      -5.3931      1.00000
    219      -5.3748      1.00000
    220      -5.3689      1.00000
    221      -5.3601      1.00000
    222      -5.3445      1.00000
    223      -5.3360      1.00000
    224      -5.3118      1.00000
    225      -5.2894      1.00000
    226      -5.2850      1.00000
    227      -5.2695      1.00000
    228      -5.1246      1.00000
    229      -4.7883      1.00000
    230      -4.3395      1.00000
    231      -4.3224      1.00000
    232      -4.2471      1.00000
    233      -3.9346      1.00000
    234      -3.8193      0.00000
    235      -3.5374      0.00000
    236      -3.1441      0.00000
    237      -2.9799      0.00000
    238      -2.8046      0.00000
    239      -1.6672      0.00000
    240      -1.6436      0.00000
    241      -1.6325      0.00000
    242      -1.6214      0.00000
    243      -1.5766      0.00000
    244      -1.5475      0.00000
    245      -0.2210      0.00000
    246      -0.2029      0.00000
    247      -0.1745      0.00000
    248      -0.1569      0.00000
    249      -0.1308      0.00000
    250      -0.1211      0.00000
    251      -0.1100      0.00000
    252       0.0350      0.00000
    253       0.1068      0.00000
    254       0.1388      0.00000
    255       0.1496      0.00000
    256       0.2117      0.00000
    257       0.2309      0.00000
    258       0.2995      0.00000
    259       0.7411      0.00000
    260       0.8551      0.00000
    261       0.8982      0.00000
    262       0.9742      0.00000
    263       1.1300      0.00000
    264       1.2304      0.00000
    265       1.2888      0.00000
    266       1.3366      0.00000
    267       1.4357      0.00000
    268       1.5153      0.00000
    269       1.5589      0.00000
    270       1.6210      0.00000
    271       1.6483      0.00000
    272       1.7261      0.00000
    273       1.7654      0.00000
    274       1.7829      0.00000
    275       1.8281      0.00000
    276       1.8488      0.00000
    277       1.8821      0.00000
    278       1.8973      0.00000
    279       1.9323      0.00000
    280       1.9550      0.00000
    281       1.9842      0.00000
    282       1.9922      0.00000
    283       2.0255      0.00000
    284       2.0488      0.00000
    285       2.0903      0.00000
    286       2.1146      0.00000
    287       2.1660      0.00000
    288       2.1984      0.00000
    289       2.2420      0.00000
    290       2.3182      0.00000
    291       2.3866      0.00000
    292       2.4811      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
-14.135   0.006   0.001  -0.003   0.001 -14.259   0.006   0.001
  0.006 -14.132   0.003  -0.004   0.003   0.006 -14.256   0.003
  0.001   0.003 -14.140   0.003   0.002   0.001   0.003 -14.265
 -0.003  -0.004   0.003 -14.137   0.005  -0.003  -0.003   0.003
  0.001   0.003   0.002   0.005 -14.125   0.001   0.003   0.002
-14.259   0.006   0.001  -0.003   0.001 -14.323   0.006   0.001
  0.006 -14.256   0.003  -0.003   0.003   0.006 -14.320   0.003
  0.001   0.003 -14.265   0.003   0.002   0.001   0.003 -14.328
 -0.003  -0.003   0.003 -14.262   0.005  -0.003  -0.003   0.003
  0.001   0.003   0.002   0.005 -14.250   0.001   0.002   0.002
  0.000   0.000   0.000  -0.001   0.001   0.000  -0.000   0.000
  0.001   0.000   0.001  -0.001   0.002   0.001  -0.000   0.001
  0.001   0.005   0.004  -0.000   0.007   0.001   0.004   0.004
 -0.000  -0.003   0.004   0.000  -0.003  -0.000  -0.003   0.004
 -0.004  -0.000  -0.000  -0.000   0.000  -0.004  -0.000  -0.000
  0.001   0.005   0.004  -0.000   0.007   0.001   0.004   0.004
 -0.000  -0.004   0.005   0.000  -0.002  -0.000  -0.004   0.004
 -0.004  -0.000  -0.001   0.000   0.001  -0.004  -0.000  -0.000
 pseudopotential strength for first ion, spin component:           2
-14.129   0.004   0.002  -0.006   0.001 -14.254   0.004   0.001
  0.004 -14.127   0.003  -0.002   0.003   0.004 -14.252   0.002
  0.002   0.003 -14.137   0.003   0.002   0.001   0.002 -14.262
 -0.006  -0.002   0.003 -14.132   0.005  -0.005  -0.002   0.003
  0.001   0.003   0.002   0.005 -14.121   0.001   0.003   0.001
-14.254   0.004   0.001  -0.005   0.001 -14.317   0.004   0.001
  0.004 -14.252   0.002  -0.002   0.003   0.004 -14.316   0.002
  0.001   0.002 -14.262   0.003   0.001   0.001   0.002 -14.325
 -0.005  -0.002   0.003 -14.257   0.005  -0.005  -0.002   0.003
  0.001   0.003   0.001   0.005 -14.247   0.000   0.002   0.001
  0.000   0.001   0.001  -0.000   0.001   0.000   0.000   0.000
  0.000   0.001   0.001  -0.000   0.002   0.000   0.001   0.001
  0.000   0.005   0.004  -0.000   0.007   0.000   0.005   0.004
 -0.000  -0.003   0.004   0.000  -0.003  -0.000  -0.003   0.004
 -0.004  -0.000  -0.000  -0.000   0.000  -0.004  -0.000  -0.000
  0.000   0.005   0.004  -0.000   0.007   0.000   0.005   0.004
 -0.000  -0.004   0.005   0.000  -0.002  -0.000  -0.004   0.004
 -0.004  -0.000  -0.000   0.001   0.001  -0.004  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  3.268  -0.011  -0.085  -0.856   0.155  -1.278   0.013   0.082   0.837  -0.150  -0.009  -0.002   0.032  -0.039   0.336  -0.006
 -0.011   5.011   1.014  -0.103  -0.075   0.013  -2.951  -0.982   0.093   0.064   0.177  -0.054   0.699   0.420  -0.040  -0.141
 -0.085   1.014   3.387   0.093  -0.002   0.082  -0.982  -1.386  -0.090   0.008   0.126  -0.038   0.357   0.225  -0.059  -0.068
 -0.856  -0.103   0.093   4.926   0.059   0.837   0.093  -0.090  -2.902  -0.057  -0.048   0.008  -0.039  -0.068  -0.896   0.007
  0.155  -0.075  -0.002   0.059   5.397  -0.150   0.064   0.008  -0.057  -3.347  -0.081  -0.005   0.543  -0.805   0.008  -0.100
 -1.278   0.013   0.082   0.837  -0.150   1.289  -0.014  -0.080  -0.818   0.145   0.012   0.002  -0.030   0.037  -0.317   0.007
  0.013  -2.951  -0.982   0.093   0.064  -0.014   2.893   0.949  -0.084  -0.054  -0.174   0.058  -0.674  -0.397   0.038   0.156
  0.082  -0.982  -1.386  -0.090   0.008  -0.080   0.949   1.387   0.087  -0.014  -0.123   0.042  -0.345  -0.218   0.057   0.077
  0.837   0.093  -0.090  -2.902  -0.057  -0.818  -0.084   0.087   2.876   0.054   0.046  -0.011   0.036   0.066   0.858  -0.008
 -0.150   0.064   0.008  -0.057  -3.347   0.145  -0.054  -0.014   0.054   3.298   0.085  -0.001  -0.527   0.773  -0.007   0.115
 -0.009   0.177   0.126  -0.048  -0.081   0.012  -0.174  -0.123   0.046   0.085   2.734  -0.830   0.009  -0.017   0.002   0.007
 -0.002  -0.054  -0.038   0.008  -0.005   0.002   0.058   0.042  -0.011  -0.001  -0.830   0.282   0.018  -0.001  -0.000  -0.005
  0.032   0.699   0.357  -0.039   0.543  -0.030  -0.674  -0.345   0.036  -0.527   0.009   0.018   0.413  -0.020   0.002  -0.099
 -0.039   0.420   0.225  -0.068  -0.805   0.037  -0.397  -0.218   0.066   0.773  -0.017  -0.001  -0.020   0.399   0.006   0.006
  0.336  -0.040  -0.059  -0.896   0.008  -0.317   0.038   0.057   0.858  -0.007   0.002  -0.000   0.002   0.006   0.438  -0.000
 -0.006  -0.141  -0.068   0.007  -0.100   0.007   0.156   0.077  -0.008   0.115   0.007  -0.005  -0.099   0.006  -0.000   0.028
  0.007  -0.100  -0.039   0.013   0.167  -0.008   0.104   0.045  -0.015  -0.183   0.003   0.000   0.006  -0.094  -0.001  -0.002
 -0.084   0.007   0.011   0.193  -0.001   0.087  -0.008  -0.013  -0.209   0.001  -0.000  -0.000  -0.000  -0.001  -0.103  -0.000
 total augmentation occupancy for first ion, spin component:           2
  0.037  -0.029   0.009  -0.034  -0.008  -0.029   0.024  -0.008   0.028   0.007  -0.009  -0.000  -0.008   0.002   0.001   0.001
 -0.029   0.017  -0.005   0.029  -0.001   0.024  -0.012   0.004  -0.025   0.001   0.007  -0.001   0.005   0.001  -0.001  -0.001
  0.009  -0.005   0.003  -0.007  -0.007  -0.008   0.004  -0.002   0.006   0.007  -0.002  -0.000  -0.003   0.001  -0.001   0.000
 -0.034   0.029  -0.007   0.028   0.005   0.028  -0.025   0.006  -0.023  -0.004   0.006   0.000   0.006  -0.003   0.000  -0.000
 -0.008  -0.001  -0.007   0.005   0.003   0.007   0.001   0.007  -0.004  -0.001  -0.002  -0.001  -0.001  -0.001   0.002  -0.000
 -0.029   0.024  -0.008   0.028   0.007   0.023  -0.019   0.006  -0.023  -0.006   0.008  -0.000   0.007  -0.002  -0.001  -0.001
  0.024  -0.012   0.004  -0.025   0.001  -0.019   0.007  -0.004   0.021  -0.001  -0.006   0.001  -0.004  -0.001   0.001   0.001
 -0.008   0.004  -0.002   0.006   0.007   0.006  -0.004   0.000  -0.005  -0.006   0.002  -0.000   0.003  -0.001   0.000  -0.000
  0.028  -0.025   0.006  -0.023  -0.004  -0.023   0.021  -0.005   0.018   0.004  -0.005  -0.000  -0.005   0.002  -0.000   0.000
  0.007   0.001   0.007  -0.004  -0.001  -0.006  -0.001  -0.006   0.004  -0.001   0.002   0.001   0.001   0.000  -0.001   0.000
 -0.009   0.007  -0.002   0.006  -0.002   0.008  -0.006   0.002  -0.005   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   0.005  -0.003   0.006  -0.001   0.007  -0.004   0.003  -0.005   0.001  -0.000  -0.000   0.000  -0.001   0.000  -0.000
  0.002   0.001   0.001  -0.003  -0.001  -0.002  -0.001  -0.001   0.002   0.000  -0.001   0.000  -0.001  -0.000   0.000   0.000
  0.001  -0.001  -0.001   0.000   0.002  -0.001   0.001   0.000  -0.000  -0.001   0.001  -0.000   0.000   0.000  -0.000  -0.000
  0.001  -0.001   0.000  -0.000  -0.000  -0.001   0.001  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.423   0.459   9.898  10.781
  2        0.433   0.484   9.903  10.819
  3        0.423   0.459   9.898  10.780
  4        0.428   0.468   9.898  10.794
  5        0.425   0.461   9.897  10.782
  6        0.430   0.472   9.899  10.801
  7        0.426   0.620   8.195   9.241
  8        0.347   0.425   8.191   8.963
  9        0.641   0.047   0.000   0.688
 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   0.688
 14        0.642   0.047   0.000   0.689
 15        0.641   0.047   0.000   0.688
 16        0.642   0.047   0.000   0.689
 17        0.641   0.048   0.000   0.689
 18        0.641   0.047   0.000   0.688
 19        0.641   0.047   0.000   0.688
 20        0.641   0.047   0.000   0.688
 21        0.642   0.047   0.000   0.689
 22        0.641   0.047   0.000   0.688
 23        0.641   0.047   0.000   0.689
 24        0.641   0.047   0.000   0.688
 25        0.642   0.047   0.000   0.689
 26        0.641   0.047   0.000   0.688
 27        0.642   0.047   0.000   0.688
 28        0.641   0.047   0.000   0.688
 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   0.688
 33        0.871   1.766   0.000   2.637
 34        0.871   1.767   0.000   2.639
 35        0.872   1.770   0.000   2.641
 36        0.872   1.769   0.000   2.641
 37        0.872   1.769   0.000   2.641
 38        0.872   1.770   0.000   2.642
 39        0.871   1.766   0.000   2.637
 40        0.872   1.768   0.000   2.639
 41        0.872   1.767   0.000   2.639
 42        0.870   1.766   0.000   2.636
 43        0.871   1.769   0.000   2.640
 44        0.872   1.769   0.000   2.641
 45        0.871   1.769   0.000   2.640
 46        0.871   1.767   0.000   2.638
 47        0.872   1.770   0.000   2.642
 48        0.872   1.769   0.000   2.641
 49        0.872   1.769   0.000   2.641
 50        0.871   1.769   0.000   2.640
 51        0.871   1.769   0.000   2.641
 52        0.870   1.765   0.000   2.635
 53        0.871   1.767   0.000   2.637
 54        0.871   1.770   0.000   2.641
 55        0.872   1.771   0.000   2.643
 56        0.871   1.769   0.000   2.640
 57        0.863   1.690   0.000   2.554
 58        0.866   1.767   0.000   2.633
 59        0.862   1.692   0.000   2.554
 60        0.867   1.771   0.000   2.638
 61        0.862   1.693   0.000   2.555
 62        0.867   1.771   0.000   2.639
 63        0.863   1.689   0.000   2.552
 64        0.866   1.767   0.000   2.632
 65        0.861   1.689   0.000   2.549
 66        0.866   1.764   0.000   2.629
 67        0.862   1.691   0.000   2.553
 68        0.867   1.770   0.000   2.637
 69        0.862   1.692   0.000   2.553
 70        0.866   1.767   0.000   2.633
 71        0.863   1.692   0.000   2.555
 72        0.867   1.772   0.000   2.639
 73        0.862   1.692   0.000   2.554
 74        0.867   1.771   0.000   2.637
 75        0.861   1.690   0.000   2.551
 76        0.866   1.767   0.000   2.633
 77        0.861   1.693   0.000   2.555
 78        0.866   1.766   0.000   2.632
 79        0.863   1.693   0.000   2.555
 80        0.867   1.773   0.000   2.640
 81        1.554   3.443   0.000   4.997
 82        1.548   3.458   0.000   5.005
 83        1.576   3.526   0.000   5.102
 84        1.569   3.572   0.000   5.142
 85        1.567   3.574   0.000   5.141
 86        1.567   3.575   0.000   5.141
 87        1.567   3.575   0.000   5.142
 88        1.566   3.575   0.000   5.141
 89        1.576   3.525   0.000   5.101
 90        1.569   3.573   0.000   5.142
 91        1.566   3.586   0.000   5.152
 92        1.571   3.550   0.000   5.120
 93        1.567   3.575   0.000   5.141
 94        1.567   3.574   0.000   5.141
 95        1.567   3.564   0.000   5.131
 96        1.568   3.572   0.000   5.140
 97        1.567   3.573   0.000   5.140
 98        1.567   3.577   0.000   5.144
 99        1.567   3.575   0.000   5.142
100        1.567   3.572   0.000   5.139
101        1.567   3.563   0.000   5.129
102        1.568   3.572   0.000   5.141
103        1.567   3.576   0.000   5.143
104        1.570   3.557   0.000   5.127
105        1.566   3.576   0.000   5.142
106        1.567   3.576   0.000   5.143
107        1.604   3.208   0.000   4.813
------------------------------------------------
tot      102.721 184.680  75.779 363.181
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.001  -0.001   0.004   0.003
  2       -0.000   0.002   0.005   0.008
  3       -0.001  -0.000   0.004   0.003
  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       -0.001   0.004   0.856   0.858
  8        0.004   0.034   1.503   1.540
  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   0.001   0.000   0.001
 35       -0.000   0.000   0.000   0.000
 36       -0.000   0.000   0.000   0.000
 37       -0.000   0.000   0.000   0.000
 38       -0.000   0.000   0.000   0.000
 39        0.000   0.001   0.000   0.001
 40        0.000   0.001   0.000   0.001
 41       -0.000  -0.000   0.000  -0.000
 42        0.000   0.001   0.000   0.001
 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  -0.001   0.000  -0.001
 52        0.000  -0.000   0.000  -0.000
 53        0.000   0.000   0.000   0.001
 54        0.000  -0.001   0.000  -0.001
 55       -0.000   0.000   0.000   0.000
 56       -0.000   0.000   0.000   0.000
 57       -0.001  -0.001   0.000  -0.002
 58        0.001   0.003   0.000   0.004
 59       -0.000  -0.000   0.000  -0.000
 60        0.000   0.001   0.000   0.001
 61       -0.000  -0.000   0.000  -0.000
 62        0.000   0.001   0.000   0.001
 63       -0.001  -0.001   0.000  -0.002
 64        0.001   0.003   0.000   0.004
 65        0.000   0.001   0.000   0.001
 66       -0.000  -0.002   0.000  -0.002
 67       -0.000  -0.000   0.000  -0.000
 68        0.000   0.001   0.000   0.001
 69       -0.000  -0.002   0.000  -0.003
 70        0.001   0.003   0.000   0.004
 71       -0.000  -0.000   0.000  -0.000
 72        0.000   0.000   0.000   0.000
 73       -0.000  -0.000   0.000  -0.000
 74        0.000   0.000   0.000   0.000
 75       -0.000  -0.002   0.000  -0.002
 76        0.001   0.004   0.000   0.004
 77       -0.001  -0.004   0.000  -0.004
 78        0.002   0.007   0.000   0.009
 79       -0.000  -0.000   0.000  -0.000
 80        0.000   0.000   0.000   0.001
 81        0.008   0.124   0.000   0.131
 82        0.006   0.099   0.000   0.105
 83        0.002   0.052   0.000   0.054
 84        0.000   0.008   0.000   0.008
 85        0.000   0.004   0.000   0.004
 86        0.000   0.003   0.000   0.003
 87        0.000   0.002   0.000   0.002
 88        0.000   0.004   0.000   0.004
 89        0.002   0.053   0.000   0.055
 90        0.000   0.007   0.000   0.007
 91        0.000   0.002   0.000   0.002
 92       -0.000  -0.013   0.000  -0.013
 93        0.000   0.004   0.000   0.004
 94        0.000   0.003   0.000   0.004
 95        0.003   0.057   0.000   0.059
 96        0.000   0.001   0.000   0.001
 97        0.000   0.001   0.000   0.001
 98        0.000   0.002   0.000   0.002
 99        0.000   0.002   0.000   0.002
100        0.000   0.001   0.000   0.001
101        0.002   0.054   0.000   0.056
102        0.000   0.002   0.000   0.002
103        0.000   0.002   0.000   0.002
104        0.005   0.097   0.000   0.102
105        0.000   0.002   0.000   0.002
106        0.000   0.002   0.000   0.002
107        0.008   0.618   0.000   0.626
------------------------------------------------
tot        0.042   1.246   2.384   3.672
 
    FORLOC:  cpu time    0.1175: real time    0.1175
    FORNL :  cpu time   22.0297: real time   22.0463
    STRESS:  cpu time   25.9165: real time   25.9491
    FORCOR:  cpu time    0.7595: real time    0.7611
    OFIELD:  cpu time    0.0020: real time    0.0021

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

         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)   -5.53050

 E6    (eV) :    -3.7618
 E8    (eV) :    -1.7687
 % E8        : 31.98
    FORVDW:  cpu time    0.4927: real time    0.5779

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   274.79682   274.79682   274.79682
  Ewald   10922.07218 11402.95661 11006.40041  -263.47032   207.63267   124.90192
  Hartree 20304.45949 20707.76761 20225.31539  -187.09374   202.94301   -43.04166
  E(xc)   -2146.60852 -2146.27630 -2145.35321    -0.43161     0.04424     0.91692
  Local  -36368.50325-37235.83270-36343.90632   447.55197  -411.03040   -57.26735
  n-local -1095.36915 -1094.86285 -1095.05226     1.36299    -1.69439    -0.21368
  augment   759.57446   752.15342   748.25773    -2.15071     1.75961    -5.45701
  Kinetic  7350.20021  7339.69836  7327.51768     3.79341     1.16204   -21.09132
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -3.18744    -3.19295    -3.17253     0.00634    -0.01925     0.00836
  -------------------------------------------------------------------------------------
  Total      -2.56520    -2.79198    -5.19629    -0.43166     0.79755    -1.24383
  in kB      -0.93759    -1.02048    -1.89926    -0.15777     0.29151    -0.45462
  external pressure =       -1.29 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
 -----------------------------------------------------------------------------------------------
   -.425E+02 0.725E+03 -.236E+03   0.424E+02 -.723E+03 0.236E+03   0.824E-01 -.216E+01 0.905E+00
   -.149E+02 0.167E+00 0.776E+03   0.143E+02 0.963E-01 -.774E+03   0.570E+00 -.269E+00 -.295E+01
   -.650E+03 -.334E+03 -.226E+03   0.648E+03 0.333E+03 0.225E+03   0.207E+01 0.105E+01 0.839E+00
   -.344E+02 -.658E+03 0.205E+03   0.348E+02 0.656E+03 -.205E+03   -.304E+00 0.201E+01 -.387E+00
   0.551E+03 0.349E+03 0.225E+03   -.549E+03 -.348E+03 -.225E+03   -.178E+01 -.705E+00 -.429E+00
   -.302E+02 -.651E+01 -.680E+03   0.304E+02 0.632E+01 0.679E+03   -.212E+00 0.185E+00 0.192E+01
   0.568E+03 -.336E+03 -.206E+03   -.566E+03 0.335E+03 0.203E+03   -.192E+01 0.106E+01 0.189E+01
   -.607E+03 0.240E+03 0.129E+03   0.602E+03 -.240E+03 -.130E+03   0.533E+01 0.475E+00 0.630E+00
   0.516E+02 -.771E+02 0.270E+01   -.519E+02 0.826E+02 -.463E+01   0.353E+00 -.556E+01 0.192E+01
   -.429E+02 0.841E+02 -.325E+00   0.476E+02 -.873E+02 -.130E+01   -.473E+01 0.315E+01 0.161E+01
   0.450E+02 0.262E+02 0.779E+02   -.497E+02 -.289E+02 -.803E+02   0.469E+01 0.272E+01 0.234E+01
   -.467E+02 -.280E+02 -.740E+02   0.470E+02 0.282E+02 0.799E+02   -.258E+00 -.213E+00 -.589E+01
   0.558E+00 0.549E+02 -.740E+02   -.655E+00 -.552E+02 0.799E+02   0.100E+00 0.317E+00 -.589E+01
   -.910E+00 -.516E+02 0.781E+02   0.903E+00 0.570E+02 -.804E+02   0.960E-02 -.542E+01 0.235E+01
   0.927E+02 -.689E+01 0.474E+01   -.977E+02 0.457E+01 -.679E+01   0.501E+01 0.233E+01 0.205E+01
   -.942E+02 -.403E+01 -.117E+01   0.993E+02 0.149E+01 -.504E+00   -.507E+01 0.254E+01 0.166E+01
   -.395E+02 0.282E+02 0.797E+02   0.441E+02 -.310E+02 -.820E+02   -.464E+01 0.286E+01 0.230E+01
   0.459E+02 -.330E+02 -.736E+02   -.461E+02 0.336E+02 0.794E+02   0.214E+00 -.520E+00 -.585E+01
   0.446E+02 0.817E+02 -.111E+01   -.493E+02 -.848E+02 -.664E+00   0.470E+01 0.309E+01 0.178E+01
   -.475E+02 -.796E+02 -.158E+01   0.478E+02 0.853E+02 -.165E+00   -.288E+00 -.563E+01 0.175E+01
   -.452E+02 0.799E+02 -.218E+01   0.456E+02 -.854E+02 0.412E+01   -.342E+00 0.555E+01 -.195E+01
   0.475E+02 -.795E+02 0.157E+01   -.521E+02 0.827E+02 0.251E+00   0.461E+01 -.321E+01 -.183E+01
   0.460E+02 0.276E+02 0.759E+02   -.462E+02 -.279E+02 -.818E+02   0.252E+00 0.228E+00 0.589E+01
   -.443E+02 -.266E+02 -.758E+02   0.489E+02 0.294E+02 0.782E+02   -.468E+01 -.273E+01 -.234E+01
   -.449E+02 -.806E+02 0.486E+00   0.496E+02 0.837E+02 0.130E+01   -.470E+01 -.309E+01 -.179E+01
   0.460E+02 0.806E+02 0.776E+00   -.463E+02 -.862E+02 0.954E+00   0.283E+00 0.563E+01 -.173E+01
   -.414E+02 0.310E+02 0.757E+02   0.416E+02 -.315E+02 -.816E+02   -.192E+00 0.561E+00 0.585E+01
   0.454E+02 -.309E+02 -.739E+02   -.500E+02 0.338E+02 0.762E+02   0.459E+01 -.291E+01 -.229E+01
   0.924E+02 -.747E+00 0.249E+01   -.974E+02 0.321E+01 -.706E+00   0.506E+01 -.247E+01 -.178E+01
   -.929E+02 0.137E+01 -.455E+01   0.979E+02 0.934E+00 0.665E+01   -.500E+01 -.232E+01 -.211E+01
   -.175E+01 -.534E+02 0.754E+02   0.185E+01 0.538E+02 -.813E+02   -.106E+00 -.315E+00 0.590E+01
   0.344E+00 0.524E+02 -.754E+02   -.333E+00 -.578E+02 0.778E+02   -.995E-02 0.541E+01 -.234E+01
   0.136E+03 -.156E+03 0.592E+00   -.136E+03 0.157E+03 -.109E+01   0.490E+00 -.180E+01 0.499E+00
   -.712E+02 0.198E+03 -.677E+01   0.728E+02 -.199E+03 0.648E+01   -.150E+01 0.129E+01 0.286E+00
   0.853E+02 0.496E+02 0.184E+03   -.868E+02 -.504E+02 -.185E+03   0.144E+01 0.820E+00 0.106E+01
   -.115E+03 -.694E+02 -.150E+03   0.116E+03 0.696E+02 0.152E+03   -.368E+00 -.213E+00 -.192E+01
   0.515E+00 0.137E+03 -.150E+03   -.532E+00 -.138E+03 0.152E+03   0.199E-01 0.419E+00 -.192E+01
   -.303E+01 -.965E+02 0.184E+03   0.302E+01 0.981E+02 -.185E+03   0.118E-01 -.166E+01 0.106E+01
   0.203E+03 -.391E+02 0.377E+01   -.205E+03 0.387E+02 -.428E+01   0.180E+01 0.444E+00 0.505E+00
   -.206E+03 -.326E+02 -.102E+02   0.208E+03 0.319E+02 0.985E+01   -.187E+01 0.669E+00 0.295E+00
   -.666E+02 0.516E+02 0.186E+03   0.681E+02 -.525E+02 -.187E+03   -.151E+01 0.930E+00 0.105E+01
   0.120E+03 -.826E+02 -.148E+03   -.120E+03 0.829E+02 0.149E+03   0.391E+00 -.308E+00 -.181E+01
   0.835E+02 0.188E+03 -.133E+02   -.850E+02 -.190E+03 0.128E+02   0.144E+01 0.126E+01 0.431E+00
   -.118E+03 -.166E+03 -.141E+02   0.119E+03 0.168E+03 0.137E+02   -.371E+00 -.188E+01 0.436E+00
   -.105E+03 0.174E+03 0.984E+01   0.105E+03 -.176E+03 -.948E+01   -.314E+00 0.184E+01 -.379E+00
   0.985E+02 -.176E+03 0.180E+02   -.999E+02 0.178E+03 -.174E+02   0.141E+01 -.133E+01 -.523E+00
   0.115E+03 0.677E+02 0.159E+03   -.115E+03 -.680E+02 -.161E+03   0.366E+00 0.236E+00 0.191E+01
   -.840E+02 -.515E+02 -.174E+03   0.855E+02 0.524E+02 0.175E+03   -.143E+01 -.850E+00 -.107E+01
   -.861E+02 -.183E+03 0.113E+02   0.875E+02 0.184E+03 -.108E+02   -.142E+01 -.128E+01 -.442E+00
   0.114E+03 0.171E+03 0.120E+02   -.114E+03 -.173E+03 -.116E+02   0.374E+00 0.186E+01 -.388E+00
   -.982E+02 0.735E+02 0.161E+03   0.986E+02 -.739E+02 -.163E+03   -.315E+00 0.388E+00 0.179E+01
   0.903E+02 -.620E+02 -.169E+03   -.917E+02 0.630E+02 0.170E+03   0.137E+01 -.950E+00 -.102E+01
   0.202E+03 0.633E+01 0.189E+02   -.204E+03 -.569E+01 -.185E+02   0.187E+01 -.644E+00 -.431E+00
   -.205E+03 0.115E+02 0.352E+01   0.207E+03 -.110E+02 -.302E+01   -.179E+01 -.548E+00 -.504E+00
   -.395E+01 -.131E+03 0.158E+03   0.398E+01 0.131E+03 -.160E+03   -.192E-01 -.425E+00 0.193E+01
   0.371E+00 0.102E+03 -.174E+03   -.375E+00 -.104E+03 0.175E+03   0.387E-02 0.165E+01 -.107E+01
   0.236E+03 0.144E+03 -.120E+03   -.240E+03 -.146E+03 0.123E+03   0.421E+01 0.197E+01 -.318E+01
   0.916E+02 0.554E+02 -.334E+02   -.923E+02 -.558E+02 0.340E+02   0.731E+00 0.371E+00 -.589E+00
   -.197E+03 -.112E+03 0.165E+03   0.201E+03 0.114E+03 -.168E+03   -.402E+01 -.237E+01 0.316E+01
   -.652E+02 -.387E+02 0.579E+02   0.658E+02 0.390E+02 -.583E+02   -.547E+00 -.321E+00 0.432E+00
   -.714E+01 0.228E+03 0.164E+03   0.715E+01 -.232E+03 -.168E+03   -.361E-02 0.467E+01 0.314E+01
   -.224E+01 0.785E+02 0.576E+02   0.225E+01 -.791E+02 -.580E+02   -.339E-02 0.632E+00 0.423E+00
   -.401E+01 -.274E+03 -.123E+03   0.360E+01 0.279E+03 0.126E+03   0.408E+00 -.455E+01 -.332E+01
   -.298E+00 -.104E+03 -.339E+02   0.256E+00 0.105E+03 0.345E+02   0.401E-01 -.814E+00 -.618E+00
   0.208E+03 -.121E+03 0.157E+03   -.212E+03 0.123E+03 -.160E+03   0.423E+01 -.225E+01 0.289E+01
   0.784E+02 -.458E+02 0.545E+02   -.790E+02 0.462E+02 -.548E+02   0.605E+00 -.332E+00 0.395E+00
   -.205E+03 0.119E+03 -.161E+03   0.209E+03 -.121E+03 0.164E+03   -.401E+01 0.231E+01 -.323E+01
   -.684E+02 0.409E+02 -.545E+02   0.689E+02 -.412E+02 0.549E+02   -.547E+00 0.318E+00 -.449E+00
   -.182E+03 -.972E+02 0.163E+03   0.186E+03 0.993E+02 -.167E+03   -.383E+01 -.211E+01 0.346E+01
   -.518E+02 -.278E+02 0.550E+02   0.523E+02 0.280E+02 -.555E+02   -.498E+00 -.297E+00 0.479E+00
   0.195E+03 0.111E+03 -.149E+03   -.199E+03 -.114E+03 0.152E+03   0.412E+01 0.229E+01 -.319E+01
   0.654E+02 0.368E+02 -.465E+02   -.660E+02 -.372E+02 0.470E+02   0.584E+00 0.324E+00 -.461E+00
   0.195E+03 -.106E+03 0.155E+03   -.199E+03 0.108E+03 -.159E+03   0.403E+01 -.222E+01 0.334E+01
   0.639E+02 -.326E+02 0.518E+02   -.645E+02 0.329E+02 -.523E+02   0.585E+00 -.324E+00 0.485E+00
   -.183E+03 0.117E+03 -.146E+03   0.187E+03 -.120E+03 0.149E+03   -.405E+01 0.224E+01 -.325E+01
   -.519E+02 0.359E+02 -.430E+02   0.525E+02 -.362E+02 0.435E+02   -.567E+00 0.325E+00 -.481E+00
   -.820E+01 0.217E+03 0.151E+03   0.820E+01 -.222E+03 -.155E+03   -.733E-02 0.432E+01 0.354E+01
   -.258E+01 0.667E+02 0.493E+02   0.257E+01 -.674E+02 -.498E+02   0.791E-02 0.648E+00 0.526E+00
   -.251E+01 -.219E+03 -.151E+03   0.236E+01 0.224E+03 0.155E+03   0.164E+00 -.466E+01 -.326E+01
   -.170E+01 -.712E+02 -.484E+02   0.168E+01 0.718E+02 0.489E+02   0.236E-01 -.652E+00 -.461E+00
   0.191E+02 -.161E+02 0.613E+02   -.207E+02 0.170E+02 -.623E+02   0.158E+01 -.942E+00 0.983E+00
   -.691E+02 0.151E+02 0.143E+01   0.706E+02 -.157E+02 -.181E+01   -.147E+01 0.521E+00 0.367E+00
   0.539E+03 -.342E+02 -.133E+02   -.559E+03 0.673E+02 -.465E+01   0.204E+02 -.331E+02 0.180E+02
   0.981E+02 0.478E+03 -.259E+03   -.686E+02 -.509E+03 0.264E+03   -.295E+02 0.308E+02 -.550E+01
   -.109E+03 -.734E+02 0.506E+03   0.841E+02 0.601E+02 -.537E+03   0.247E+02 0.133E+02 0.305E+02
   -.447E+03 -.234E+03 -.304E+02   0.463E+03 0.242E+03 0.683E+02   -.156E+02 -.769E+01 -.379E+02
   -.241E+02 0.506E+03 -.322E+02   0.247E+02 -.523E+03 0.703E+02   -.621E+00 0.173E+02 -.380E+02
   -.656E+01 0.133E+03 0.505E+03   0.629E+01 -.105E+03 -.535E+03   0.276E+00 -.279E+02 0.305E+02
   0.303E+03 -.450E+03 -.182E+02   -.342E+03 0.452E+03 0.644E+00   0.390E+02 -.142E+01 0.176E+02
   -.360E+03 -.323E+03 -.254E+03   0.402E+03 0.313E+03 0.259E+03   -.414E+02 0.100E+02 -.480E+01
   0.133E+03 -.739E+02 0.501E+03   -.110E+03 0.602E+02 -.533E+03   -.229E+02 0.137E+02 0.318E+02
   0.426E+03 -.264E+03 -.270E+02   -.440E+03 0.273E+03 0.653E+02   0.138E+02 -.932E+01 -.383E+02
   -.123E+03 0.457E+03 -.232E+03   0.981E+02 -.490E+03 0.229E+03   0.251E+02 0.331E+02 0.302E+01
   -.461E+03 -.119E+03 -.222E+03   0.478E+03 0.157E+03 0.218E+03   -.164E+02 -.380E+02 0.382E+01
   -.355E+03 0.152E+03 0.261E+03   0.364E+03 -.192E+03 -.261E+03   -.891E+01 0.401E+02 0.584E+00
   -.129E+03 -.449E+03 0.186E+03   0.108E+03 0.485E+03 -.179E+03   0.213E+02 -.356E+02 -.753E+01
   0.426E+03 0.257E+03 0.517E+02   -.441E+03 -.267E+03 -.892E+02   0.152E+02 0.966E+01 0.375E+02
   0.119E+03 0.575E+02 -.476E+03   -.944E+02 -.427E+02 0.507E+03   -.243E+02 -.148E+02 -.304E+02
   0.121E+03 -.438E+03 0.201E+03   -.971E+02 0.472E+03 -.196E+03   -.240E+02 -.337E+02 -.476E+01
   0.427E+03 0.136E+03 0.224E+03   -.443E+03 -.174E+03 -.220E+03   0.151E+02 0.388E+02 -.309E+01
   -.354E+03 0.305E+03 0.508E+02   0.364E+03 -.319E+03 -.877E+02   -.921E+01 0.149E+02 0.369E+02
   -.117E+03 0.285E+02 -.482E+03   0.948E+02 -.973E+01 0.513E+03   0.225E+02 -.188E+02 -.304E+02
   0.313E+03 0.314E+03 0.219E+03   -.355E+03 -.309E+03 -.216E+03   0.414E+02 -.499E+01 -.284E+01
   -.335E+03 0.304E+03 0.173E+03   0.376E+03 -.300E+03 -.166E+03   -.408E+02 -.462E+01 -.625E+01
   -.140E+02 -.491E+03 0.430E+02   0.145E+02 0.510E+03 -.801E+02   -.491E+00 -.183E+02 0.371E+02
   -.534E+01 -.128E+03 -.475E+03   0.532E+01 0.993E+02 0.505E+03   0.174E-01 0.287E+02 -.302E+02
   0.423E+02 -.185E+02 -.731E+03   -.338E+02 0.133E+02 0.751E+03   -.851E+01 0.521E+01 -.208E+02
 -----------------------------------------------------------------------------------------------
   -.159E+01 -.786E+01 0.106E+02   -.412E-12 -.373E-12 0.171E-11   0.159E+01 0.786E+01 -.106E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.13381      3.52480      4.45755         0.000559      0.003836      0.011676
      9.14403      5.32592      1.80058         0.003194     -0.003807     -0.002878
     10.70451      6.23919      4.44825        -0.001885     -0.004630      0.006202
     27.44792     17.77260     10.59254         0.010102      0.010653     -0.005541
     25.91807     15.02014     10.59874        -0.002258     -0.008628     -0.002499
     27.45446     15.93033     13.22905         0.014209     -0.004397      0.007144
      7.56515      6.22885      4.67163        -0.020510      0.011944     -0.004672
     29.14763     14.99552     10.64228         0.015255     -0.005108     -0.002942
     22.58520      4.92406      6.37750        -0.001041     -0.010072     -0.007412
     15.35453     17.10818      6.49642        -0.006897      0.007959     -0.015428
     20.85773     12.18595     13.92894         0.003581     -0.000362     -0.004140
     13.90620      8.10068      2.50668        -0.000934     -0.004665     -0.002982
     18.22889     15.72138      2.52885         0.003611      0.003307     -0.002531
     18.27297      7.60519     13.94768         0.001863     -0.006661     -0.000664
     25.42687      9.83253      6.45011         0.003739      0.007945     -0.005645
     11.28787      9.76338      6.61139        -0.002348     -0.005989     -0.012286
     15.45203     12.03230     14.14902        -0.009126      0.001947      0.010869
     22.77939      8.13048      2.69764        -0.001257      0.001858     -0.009827
     20.87681     17.21433      6.76193         0.003805      0.001523      0.004770
     13.95193      5.03385      6.77674        -0.001264     -0.004052      0.003579
     13.58571     16.13443      7.97891         0.002078     -0.004869     -0.009558
     20.84458      3.96224      7.90309         0.001435     -0.005372     -0.004397
     22.65247     13.19729     12.49105         0.000061      0.000419     -0.000305
     15.69891      9.11643      1.06907        -0.006541     -0.003545     -0.001604
     15.74021      4.00476      8.20710        -0.005441      0.002137      0.002991
     22.66867     16.18259      8.18733        -0.002952      0.003714      0.003914
     13.64935     12.97561     12.69414        -0.002338     -0.002509      0.009761
     20.98674      9.09801      1.23719         0.002494     -0.003194     -0.002322
     25.40539     11.78747      8.01877         0.002459      0.002501      0.001224
     11.26304     11.72717      8.16422         0.002793     -0.007593     -0.005499
     18.31972      5.54219     12.51352         0.000305      0.002065     -0.001716
     18.27463     13.65756      1.09424         0.001015      0.013035     -0.003462
     22.65855      3.89465      6.72693        -0.012836      0.000714      0.007186
     14.48855     17.69927      6.79143        -0.001422     -0.010692      0.004236
     21.71716     12.68563     14.37364        -0.007174     -0.004991     -0.011302
     13.84711      8.05394      1.42000         0.011159      0.003102     -0.005833
     18.24776     15.79367      1.44213         0.003093     -0.011151     -0.003878
     18.27438      6.61149     14.39357         0.001249      0.007364     -0.013455
     26.35833     10.25779      6.82248         0.000126      0.005214      0.001586
     10.34713     10.22066      6.91377         0.000251      0.001080      0.001938
     14.60459     12.55709     14.58709        -0.011748      0.003729     -0.013017
     22.82860      8.02785      1.61361        -0.018779      0.009181     -0.001223
     21.73994     17.79569      7.08389        -0.007746     -0.014817      0.005190
     13.88654      3.99337      7.09243         0.008086      0.012730      0.005143
     13.51096     17.16096      7.62206         0.009580     -0.005863     -0.015415
     21.69093      3.36020      7.57476        -0.000393      0.014600     -0.012710
     22.71056     13.24591     13.57761        -0.013717     -0.008683     -0.005703
     14.83980      8.61609      0.62404        -0.005422     -0.004210      0.009077
     14.87761      3.42316      7.88476        -0.004558      0.008437     -0.002573
     22.73259     17.22408      7.87449        -0.010031     -0.001558     -0.003661
     13.60299     13.08368     13.77754         0.016402     -0.014087     -0.005559
     21.82990      8.56380      0.80087        -0.001976      0.002045      0.022516
     26.34607     11.34225      7.69768        -0.003982     -0.005263     -0.013731
     10.33354     11.30725      7.78171         0.017518     -0.000237     -0.007241
     18.30027      5.47025     13.59997         0.000927      0.022192      0.001290
     18.27326     14.65161      0.64827         0.000778     -0.000049      0.005761
      6.42832      3.70046      5.51384         0.006013      0.005217     -0.006664
      5.32437      3.11673      6.33889        -0.009432     -0.006698      0.004114
     11.68588      6.79612      1.67834        -0.010633     -0.008587      0.014405
     12.75008      7.41259      0.82574         0.001088     -0.000686     -0.000929
      9.17862      2.38611      1.69408         0.002110      0.020331      0.016394
      9.19177      1.15459      0.84540         0.002387      0.000742     -0.006335
      9.18167      8.46084      5.56674        -0.001597     -0.012348     -0.008569
      9.14161      9.68367      6.43046        -0.003030      0.003723      0.003962
      6.58610      6.76206      1.86878         0.005483     -0.005818      0.019346
      5.47860      7.35152      1.03916        -0.013508      0.002752     -0.007370
     11.70572      3.84984      5.85100        -0.008518     -0.001833     -0.004913
     12.77926      3.23079      6.69140         0.004497     -0.001545      0.008050
     29.82301     17.38304      8.95848        -0.002706      0.009637      0.008652
     30.85600     17.94437      8.02906         0.004914      0.000966     -0.011035
     24.88349     14.48132     13.32076         0.014054      0.006613     -0.006751
     23.80921     13.88355     14.17151        -0.003682     -0.002128      0.005765
     24.89314     17.38914      9.15455         0.007707     -0.004743      0.014711
     23.83378     17.99049      8.28501        -0.003271      0.003264      0.001938
     29.88220     14.35360     13.48281        -0.012550      0.013989      0.006935
     30.95539     13.76648     14.34945         0.009126     -0.003287      0.015247
     27.53147     13.03668      9.13358        -0.012879      0.001101     -0.002717
     27.55090     11.87311      8.18634         0.005391     -0.001360     -0.008462
     27.40028     18.88461     13.34124         0.004062     -0.011308     -0.005585
     27.36236     20.10972     14.19613         0.000805      0.006156      0.010634
      9.08891      5.36071      3.74485         0.001557     -0.002052      0.003394
     27.54537     15.92287     11.26385         0.015881     -0.011902     -0.003709
      6.20768      4.83503      4.94506         0.001494      0.005041      0.007699
      7.50634      3.03075      5.44266        -0.003465     -0.009138      0.002290
     10.70543      6.25088      1.06474        -0.004688     -0.006432      0.002458
     11.84067      6.85788      2.94235         0.001428      0.001831      0.008599
      9.18529      2.22450      2.95826         0.001066     -0.001367      0.010896
      9.16665      3.50602      1.07689         0.002518      0.009527      0.001427
      8.08586      8.09653      4.99577         0.001537     -0.002280      0.009054
     10.30244      7.86855      5.46850         0.008450      0.006216     -0.000374
      7.52537      6.21698      1.20304         0.007458     -0.006251     -0.013998
      6.50097      6.85087      3.14325        -0.005589      0.007672      0.013120
     10.71820      3.10547      5.53333         0.002098     -0.010276      0.000018
     11.86554      5.07131      5.51457         0.006400      0.005539     -0.002661
     29.88533     16.13589      9.23301         0.008156     -0.021036      0.006710
     28.95424     18.20219      9.41316        -0.003163      0.011315     -0.002867
     24.75557     14.37703     12.05395         0.000689     -0.005823     -0.014925
     25.84812     15.05044     13.93233         0.001807      0.008136      0.001611
     25.84804     18.15673      9.51421         0.007332      0.006459      0.008209
     24.76200     16.16012      9.47629        -0.003063     -0.010778      0.005722
     29.94209     14.14501     12.22118         0.002937      0.001586     -0.016027
     28.97605     15.03216     14.07474        -0.011482      0.008708      0.019604
     26.38579     13.49485      9.45905        -0.008703     -0.006280     -0.005103
     28.66103     13.47673      9.53794         0.015602      0.006046      0.004567
     27.42186     19.06152     12.07659         0.003405     -0.000725     -0.020550
     27.41026     17.75995     13.94430        -0.001958     -0.011641      0.003017
      8.25012      5.80967      6.15680        -0.010685      0.015577      0.008554
 -----------------------------------------------------------------------------------
    total drift:                               -0.002624      0.000800     -0.011740


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -734.24746958 eV

  energy  without entropy=     -734.24746958  energy(sigma->0) =     -734.24746958
 


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


    POTLOK:  cpu time    0.7612: real time    0.7616


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


 stress matrix after NEB project (eV)
     -2.56520     -0.43166     -1.24383
     -0.43166     -2.79198      0.79755
     -1.24383      0.79755     -5.19629
  FORCES: max atom, RMS     0.026203    0.013731
  FORCE total and by dimension    0.142039    0.022516
  Stress total and by dimension    6.790863    5.196286
 writing wavefunctions
     LOOP+:  cpu time  221.0603: real time  221.9008
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.423   0.459   9.898  10.781
  2        0.433   0.484   9.903  10.819
  3        0.423   0.459   9.898  10.780
  4        0.428   0.468   9.898  10.794
  5        0.425   0.461   9.897  10.782
  6        0.430   0.472   9.899  10.801
  7        0.426   0.620   8.195   9.241
  8        0.347   0.425   8.191   8.963
  9        0.641   0.047   0.000   0.688
 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   0.688
 14        0.642   0.047   0.000   0.689
 15        0.641   0.047   0.000   0.688
 16        0.642   0.047   0.000   0.689
 17        0.641   0.048   0.000   0.689
 18        0.641   0.047   0.000   0.688
 19        0.641   0.047   0.000   0.688
 20        0.641   0.047   0.000   0.688
 21        0.642   0.047   0.000   0.689
 22        0.641   0.047   0.000   0.688
 23        0.641   0.047   0.000   0.689
 24        0.641   0.047   0.000   0.688
 25        0.642   0.047   0.000   0.689
 26        0.641   0.047   0.000   0.688
 27        0.642   0.047   0.000   0.688
 28        0.641   0.047   0.000   0.688
 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   0.688
 33        0.871   1.766   0.000   2.637
 34        0.871   1.767   0.000   2.639
 35        0.872   1.770   0.000   2.641
 36        0.872   1.769   0.000   2.641
 37        0.872   1.769   0.000   2.641
 38        0.872   1.770   0.000   2.642
 39        0.871   1.766   0.000   2.637
 40        0.872   1.768   0.000   2.639
 41        0.872   1.767   0.000   2.639
 42        0.870   1.766   0.000   2.636
 43        0.871   1.769   0.000   2.640
 44        0.872   1.769   0.000   2.641
 45        0.871   1.769   0.000   2.640
 46        0.871   1.767   0.000   2.638
 47        0.872   1.770   0.000   2.642
 48        0.872   1.769   0.000   2.641
 49        0.872   1.769   0.000   2.641
 50        0.871   1.769   0.000   2.640
 51        0.871   1.769   0.000   2.641
 52        0.870   1.765   0.000   2.635
 53        0.871   1.767   0.000   2.637
 54        0.871   1.770   0.000   2.641
 55        0.872   1.771   0.000   2.643
 56        0.871   1.769   0.000   2.640
 57        0.863   1.690   0.000   2.554
 58        0.866   1.767   0.000   2.633
 59        0.862   1.692   0.000   2.554
 60        0.867   1.771   0.000   2.638
 61        0.862   1.693   0.000   2.555
 62        0.867   1.771   0.000   2.639
 63        0.863   1.689   0.000   2.552
 64        0.866   1.767   0.000   2.632
 65        0.861   1.689   0.000   2.549
 66        0.866   1.764   0.000   2.629
 67        0.862   1.691   0.000   2.553
 68        0.867   1.770   0.000   2.637
 69        0.862   1.692   0.000   2.553
 70        0.866   1.767   0.000   2.633
 71        0.863   1.692   0.000   2.555
 72        0.867   1.772   0.000   2.639
 73        0.862   1.692   0.000   2.554
 74        0.867   1.771   0.000   2.637
 75        0.861   1.690   0.000   2.551
 76        0.866   1.767   0.000   2.633
 77        0.861   1.693   0.000   2.555
 78        0.866   1.766   0.000   2.632
 79        0.863   1.693   0.000   2.555
 80        0.867   1.773   0.000   2.640
 81        1.554   3.443   0.000   4.997
 82        1.548   3.458   0.000   5.005
 83        1.576   3.526   0.000   5.102
 84        1.569   3.572   0.000   5.142
 85        1.567   3.574   0.000   5.141
 86        1.567   3.575   0.000   5.141
 87        1.567   3.575   0.000   5.142
 88        1.566   3.575   0.000   5.141
 89        1.576   3.525   0.000   5.101
 90        1.569   3.573   0.000   5.142
 91        1.566   3.586   0.000   5.152
 92        1.571   3.550   0.000   5.120
 93        1.567   3.575   0.000   5.141
 94        1.567   3.574   0.000   5.141
 95        1.567   3.564   0.000   5.131
 96        1.568   3.572   0.000   5.140
 97        1.567   3.573   0.000   5.140
 98        1.567   3.577   0.000   5.144
 99        1.567   3.575   0.000   5.142
100        1.567   3.572   0.000   5.139
101        1.567   3.563   0.000   5.129
102        1.568   3.572   0.000   5.141
103        1.567   3.576   0.000   5.143
104        1.570   3.557   0.000   5.127
105        1.566   3.576   0.000   5.142
106        1.567   3.576   0.000   5.143
107        1.604   3.208   0.000   4.813
------------------------------------------------
tot      102.721 184.680  75.779 363.181
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.001  -0.001   0.004   0.003
  2       -0.000   0.002   0.005   0.008
  3       -0.001  -0.000   0.004   0.003
  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       -0.001   0.004   0.856   0.858
  8        0.004   0.034   1.503   1.540
  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   0.001   0.000   0.001
 35       -0.000   0.000   0.000   0.000
 36       -0.000   0.000   0.000   0.000
 37       -0.000   0.000   0.000   0.000
 38       -0.000   0.000   0.000   0.000
 39        0.000   0.001   0.000   0.001
 40        0.000   0.001   0.000   0.001
 41       -0.000  -0.000   0.000  -0.000
 42        0.000   0.001   0.000   0.001
 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  -0.001   0.000  -0.001
 52        0.000  -0.000   0.000  -0.000
 53        0.000   0.000   0.000   0.001
 54        0.000  -0.001   0.000  -0.001
 55       -0.000   0.000   0.000   0.000
 56       -0.000   0.000   0.000   0.000
 57       -0.001  -0.001   0.000  -0.002
 58        0.001   0.003   0.000   0.004
 59       -0.000  -0.000   0.000  -0.000
 60        0.000   0.001   0.000   0.001
 61       -0.000  -0.000   0.000  -0.000
 62        0.000   0.001   0.000   0.001
 63       -0.001  -0.001   0.000  -0.002
 64        0.001   0.003   0.000   0.004
 65        0.000   0.001   0.000   0.001
 66       -0.000  -0.002   0.000  -0.002
 67       -0.000  -0.000   0.000  -0.000
 68        0.000   0.001   0.000   0.001
 69       -0.000  -0.002   0.000  -0.003
 70        0.001   0.003   0.000   0.004
 71       -0.000  -0.000   0.000  -0.000
 72        0.000   0.000   0.000   0.000
 73       -0.000  -0.000   0.000  -0.000
 74        0.000   0.000   0.000   0.000
 75       -0.000  -0.002   0.000  -0.002
 76        0.001   0.004   0.000   0.004
 77       -0.001  -0.004   0.000  -0.004
 78        0.002   0.007   0.000   0.009
 79       -0.000  -0.000   0.000  -0.000
 80        0.000   0.000   0.000   0.001
 81        0.008   0.124   0.000   0.131
 82        0.006   0.099   0.000   0.105
 83        0.002   0.052   0.000   0.054
 84        0.000   0.008   0.000   0.008
 85        0.000   0.004   0.000   0.004
 86        0.000   0.003   0.000   0.003
 87        0.000   0.002   0.000   0.002
 88        0.000   0.004   0.000   0.004
 89        0.002   0.053   0.000   0.055
 90        0.000   0.007   0.000   0.007
 91        0.000   0.002   0.000   0.002
 92       -0.000  -0.013   0.000  -0.013
 93        0.000   0.004   0.000   0.004
 94        0.000   0.003   0.000   0.004
 95        0.003   0.057   0.000   0.059
 96        0.000   0.001   0.000   0.001
 97        0.000   0.001   0.000   0.001
 98        0.000   0.002   0.000   0.002
 99        0.000   0.002   0.000   0.002
100        0.000   0.001   0.000   0.001
101        0.002   0.054   0.000   0.056
102        0.000   0.002   0.000   0.002
103        0.000   0.002   0.000   0.002
104        0.005   0.097   0.000   0.102
105        0.000   0.002   0.000   0.002
106        0.000   0.002   0.000   0.002
107        0.008   0.618   0.000   0.626
------------------------------------------------
tot        0.042   1.246   2.384   3.672
 

 total amount of memory used by VASP on root node   230875. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      21674. kBytes
   fftplans  :      11347. kBytes
   grid      :      34043. kBytes
   one-center:        155. kBytes
   wavefun   :     133656. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      361.478
                            User time (sec):      357.236
                          System time (sec):        4.242
                         Elapsed time (sec):      365.197
  
                   Maximum memory used (kb):      410952.
                   Average memory used (kb):           0.
  
                          Minor page faults:       128873
                          Major page faults:            8
                 Voluntary context switches:        15199
