 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.09.01  21:55:58
 running on  100 total cores
 distrk:  each k-point on  100 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  10 cores,   10 groups


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


 INCAR:
 POTCAR:    PAW_PBE Zn 06Sep2000                  
 POTCAR:    PAW_PBE Ni 02Aug2007                  
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Zn 06Sep2000                  
   VRHFIN =Zn: d10 p2                                                           
   LEXCH  = PE                                                                  
   EATOM  =  1748.8345 eV,  128.5357 Ry                                         
                                                                                
   TITEL  = PAW_PBE Zn 06Sep2000                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   65.390; ZVAL   =   12.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.400; RWIGS  =    1.270    wigner-seitz radius (au A)           
   ENMAX  =  276.723; ENMIN  =  207.542 eV                                      
   RCLOC  =    1.828    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  575.892                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.347    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.324    radius for radial grids                                 
   RDEPT  =    1.788    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -9524.6913   2.0000                                         
     2  0  0.50     -1158.1882   2.0000                                         
     2  1  1.50     -1003.8506   6.0000                                         
     3  0  0.50      -129.2194   2.0000                                         
     3  1  1.50       -83.3890   6.0000                                         
     3  2  2.50       -10.1410  10.0000                                         
     4  0  0.50        -5.9785   2.0000                                         
     4  1  0.50        -4.0817   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2    -10.1410010     23  2.300                                             
     2    -11.5015836     23  2.300                                             
     0     -5.9785163     23  2.300                                             
     0      1.1858015     23  2.300                                             
     1     -2.7211652     23  2.300                                             
     1     13.2444212     23  2.300                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE Ni 02Aug2007                  
   VRHFIN =Ni:                                                                  
   LEXCH  = PE                                                                  
   EATOM  =  1077.6739 eV,   79.2068 Ry                                         
                                                                                
   TITEL  = PAW_PBE Ni 02Aug2007                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   58.690; ZVAL   =   10.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.430; RWIGS  =    1.286    wigner-seitz radius (au A)           
   ENMAX  =  269.532; ENMIN  =  202.149 eV                                      
   RCLOC  =    1.201    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  544.565                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.357    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.390    radius for radial grids                                 
   RDEPT  =    1.838    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -8206.4253   2.0000                                         
     2  0  0.50      -976.1748   2.0000                                         
     2  1  1.50      -839.0571   6.0000                                         
     3  0  0.50      -105.9991   2.0000                                         
     3  1  1.50       -66.4603   6.0000                                         
     3  2  2.50        -4.6458   9.0000                                         
     4  0  0.50        -4.4926   1.0000                                         
     4  1  1.50        -4.0817   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2     -4.6457903     23  2.300                                             
     2     -6.0063729     23  2.300                                             
     0     -4.4925590     23  2.300                                             
     0      5.0102601     23  2.300                                             
     1     -2.7211652     23  2.300                                             
     1     16.5183231     23  2.300                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  644.873                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508458     23  1.200                                             
     0     -8.2022199     23  1.200                                             
     1     -5.2854383     23  1.500                                             
     1     34.0145650     23  1.500                                             
     2     -5.4423304      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE O 08Apr2002                   
   VRHFIN =O: s2p4                                                              
   LEXCH  = PE                                                                  
   EATOM  =   432.3788 eV,   31.7789 Ry                                         
                                                                                
   TITEL  = PAW_PBE O 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.520    outmost cutoff radius                                   
   RWIGS  =    1.550; RWIGS  =    0.820    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  605.392                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.553    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.550    radius for radial grids                                 
   RDEPT  =    1.329    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -514.6923   2.0000                                         
     2  0  0.50       -23.9615   2.0000                                         
     2  1  0.50        -9.0305   4.0000                                         
     3  2  1.50        -9.5241   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -23.9615318     23  1.200                                             
     0     -9.5240782     23  1.200                                             
     1     -9.0304911     23  1.520                                             
     1      8.1634956     23  1.520                                             
     2     -9.5240782      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 

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

  PAW_PBE Zn 06Sep2000                  :
 energy of atom  1       EATOM=-1748.8345
 kinetic energy error for atom=    0.0029 (will be added to EATOM!!)
  PAW_PBE Ni 02Aug2007                  :
 energy of atom  2       EATOM=-1077.6739
 kinetic energy error for atom=    0.0030 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0014 (will be added to EATOM!!)
  PAW_PBE C 08Apr2002                   :
 energy of atom  4       EATOM= -147.1560
 kinetic energy error for atom=    0.0071 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  5       EATOM= -432.3788
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)
 
 
 POSCAR: Zn Ni  H  C  O                          
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

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

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


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


 ion  position               nearest neighbor table
   1  0.289  0.122  0.298-  98 1.96  89 1.97  86 1.97  92 1.99
   2  0.294  0.295  0.117-  86 1.94  96 1.94  93 1.95  90 1.95
   3  0.291  0.292  0.297-  99 1.96  95 1.97  86 1.97  91 1.99
   4  0.709  0.879  0.708- 101 1.96 110 1.97 104 1.97  87 1.97
   5  0.711  0.706  0.709- 108 1.96 102 1.97 105 1.97  87 1.98
   6  0.708  0.704  0.885- 107 1.96 103 1.96 111 1.96  87 1.97
   7  0.120  0.286  0.310- 112 1.69  97 1.96  88 1.97  94 1.97  86 1.97
   8  0.886  0.703  0.712- 109 1.94  87 1.95 100 1.96 106 1.96
   9  0.934  0.167  0.426-  37 1.09
  10  0.163  0.930  0.432-  38 1.09
  11  0.451  0.453  0.931-  39 1.09
  12  0.450  0.453  0.167-  40 1.09
  13  0.449  0.931  0.169-  41 1.09
  14  0.452  0.165  0.933-  42 1.09
  15  0.935  0.474  0.430-  43 1.09
  16  0.167  0.465  0.441-  44 1.09
  17  0.157  0.438  0.947-  45 1.09
  18  0.925  0.451  0.181-  46 1.09
  19  0.453  0.930  0.453-  47 1.09
  20  0.453  0.164  0.454-  48 1.09
  21  0.065  0.835  0.532-  49 1.09
  22  0.836  0.071  0.528-  50 1.09
  23  0.549  0.549  0.835-  51 1.09
  24  0.547  0.549  0.071-  52 1.09
  25  0.550  0.067  0.550-  53 1.09
  26  0.550  0.833  0.549-  54 1.09
  27  0.061  0.530  0.850-  55 1.09
  28  0.830  0.544  0.083-  56 1.09
  29  0.840  0.562  0.535-  57 1.09
  30  0.072  0.553  0.545-  58 1.09
  31  0.550  0.067  0.837-  59 1.09
  32  0.546  0.834  0.073-  60 1.09
  33  0.011  0.238  0.518-  85 1.10
  34  0.902  0.238  0.552-  85 1.10
  35  0.917  0.316  0.571-  85 1.10
  36  0.950  0.199  0.634-  85 1.10
  37  0.962  0.094  0.449-   9 1.09  50 1.39  62 1.40
  38  0.091  0.960  0.453-  10 1.09  49 1.39  62 1.40
  39  0.473  0.474  0.961-  11 1.09  51 1.39  64 1.40
  40  0.472  0.474  0.094-  12 1.09  52 1.39  64 1.40
  41  0.471  0.960  0.096-  13 1.09  60 1.39  66 1.40
  42  0.473  0.092  0.963-  14 1.09  59 1.39  66 1.40
  43  0.965  0.492  0.455-  15 1.09  57 1.39  68 1.40
  44  0.095  0.487  0.462-  16 1.09  58 1.39  68 1.41
  45  0.085  0.461  0.976-  17 1.09  55 1.39  70 1.41
  46  0.955  0.468  0.108-  18 1.09  56 1.39  70 1.40
  47  0.475  0.959  0.475-  19 1.09  54 1.39  72 1.40
  48  0.475  0.091  0.475-  20 1.09  53 1.39  72 1.40
  49  0.037  0.908  0.508-  21 1.09  38 1.39  74 1.40
  50  0.908  0.041  0.506-  22 1.09  37 1.39  74 1.40
  51  0.527  0.528  0.908-  23 1.09  39 1.39  76 1.40
  52  0.526  0.528  0.041-  24 1.09  40 1.39  76 1.40
  53  0.528  0.038  0.528-  25 1.09  48 1.39  78 1.40
  54  0.529  0.906  0.528-  26 1.09  47 1.39  78 1.40
  55  0.032  0.513  0.922-  27 1.09  45 1.39  80 1.40
  56  0.902  0.520  0.054-  28 1.09  46 1.39  80 1.41
  57  0.911  0.541  0.514-  29 1.09  43 1.39  82 1.40
  58  0.042  0.536  0.520-  30 1.09  44 1.39  82 1.40
  59  0.527  0.038  0.909-  31 1.09  42 1.39  84 1.40
  60  0.525  0.907  0.043-  32 1.09  41 1.39  84 1.40
  61  0.114  0.109  0.368-  89 1.27  88 1.29  62 1.50
  62  0.054  0.054  0.423-  37 1.40  38 1.40  61 1.50
  63  0.388  0.390  0.111-  91 1.27  90 1.28  64 1.50
  64  0.445  0.447  0.055-  40 1.40  39 1.40  63 1.50
  65  0.388  0.112  0.113-  92 1.27  93 1.28  66 1.50
  66  0.445  0.054  0.056-  41 1.40  42 1.40  65 1.50
  67  0.116  0.406  0.372-  95 1.27  94 1.29  68 1.50
  68  0.057  0.464  0.429-  43 1.40  44 1.41  67 1.50
  69  0.108  0.383  0.125-  96 1.27  97 1.28  70 1.50
  70  0.047  0.439  0.070-  46 1.40  45 1.41  69 1.50
  71  0.389  0.110  0.391-  98 1.28  99 1.28  72 1.50
  72  0.447  0.052  0.448-  48 1.40  47 1.40  71 1.50
  73  0.886  0.891  0.599- 101 1.28 100 1.28  74 1.50
  74  0.945  0.948  0.536-  49 1.40  50 1.40  73 1.50
  75  0.612  0.611  0.891- 103 1.28 102 1.28  76 1.50
  76  0.554  0.554  0.948-  51 1.40  52 1.40  75 1.50
  77  0.613  0.887  0.613- 104 1.28 105 1.28  78 1.50
  78  0.556  0.944  0.555-  54 1.40  53 1.40  77 1.50
  79  0.882  0.600  0.903- 107 1.28 106 1.28  80 1.50
  80  0.940  0.543  0.961-  55 1.40  56 1.41  79 1.50
  81  0.892  0.614  0.610- 108 1.28 109 1.28  82 1.50
  82  0.950  0.563  0.547-  58 1.40  57 1.40  81 1.50
  83  0.612  0.888  0.892- 111 1.28 110 1.28  84 1.49
  84  0.554  0.945  0.949-  59 1.40  60 1.40  83 1.49
  85  0.945  0.248  0.568-  33 1.10  36 1.10  35 1.10  34 1.10
  86  0.248  0.253  0.247-   2 1.94   7 1.97   3 1.97   1 1.97
  87  0.757  0.748  0.753-   8 1.95   6 1.97   4 1.97   5 1.98
  88  0.080  0.193  0.331-  61 1.29   7 1.97
  89  0.195  0.068  0.363-  61 1.27   1 1.97
  90  0.365  0.370  0.070-  63 1.28   2 1.95
  91  0.367  0.365  0.196-  63 1.27   3 1.99
  92  0.365  0.074  0.197-  65 1.27   1 1.99
  93  0.366  0.196  0.071-  65 1.28   2 1.95
  94  0.080  0.395  0.335-  67 1.29   7 1.97
  95  0.197  0.373  0.364-  67 1.27   3 1.97
  96  0.190  0.364  0.079-  69 1.27   2 1.94
  97  0.073  0.360  0.210-  69 1.28   7 1.96
  98  0.365  0.071  0.370-  71 1.28   1 1.96
  99  0.367  0.195  0.368-  71 1.28   3 1.96
 100  0.922  0.807  0.618-  73 1.28   8 1.96
 101  0.804  0.933  0.629-  73 1.28   4 1.96
 102  0.637  0.632  0.806-  75 1.28   5 1.97
 103  0.633  0.634  0.932-  75 1.28   6 1.96
 104  0.633  0.927  0.637-  77 1.28   4 1.97
 105  0.637  0.803  0.634-  77 1.28   5 1.97
 106  0.920  0.615  0.818-  79 1.28   8 1.96
 107  0.799  0.629  0.942-  79 1.28   6 1.96
 108  0.809  0.636  0.632-  81 1.28   5 1.96
 109  0.931  0.633  0.637-  81 1.28   8 1.94
 110  0.636  0.927  0.807-  83 1.28   4 1.97
 111  0.634  0.803  0.932-  83 1.28   6 1.96
 112  0.145  0.224  0.406-   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=    300
   number of dos      NEDOS =    301   number of ions     NIONS =    112
   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  28  49  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 =     478.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

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

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

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

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      39.14       264.12
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.782128  1.478007  8.323007  0.611724
  Thomas-Fermi vector in A             =   1.885787
 
 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           61
 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) 
   0.28943642  0.12188641  0.29814866
   0.29353089  0.29547559  0.11691329
   0.29139079  0.29161189  0.29713099
   0.70933509  0.87912248  0.70837253
   0.71133739  0.70561163  0.70866759
   0.70834345  0.70445066  0.88462129
   0.11992522  0.28579735  0.31007490
   0.88621751  0.70338065  0.71168578
   0.93384907  0.16650423  0.42596918
   0.16305675  0.93014690  0.43244916
   0.45134504  0.45301703  0.93139423
   0.45022514  0.45256226  0.16718080
   0.44891331  0.93149860  0.16877989
   0.45217826  0.16479059  0.93280731
   0.93509126  0.47413017  0.43018167
   0.16718394  0.46472025  0.44138598
   0.15669104  0.43792072  0.94696291
   0.92508081  0.45058607  0.18088611
   0.45299133  0.92977287  0.45302720
   0.45302716  0.16391770  0.45400338
   0.06519261  0.83514325  0.53177116
   0.83608386  0.07144969  0.52802435
   0.54882036  0.54893414  0.83516268
   0.54724935  0.54898740  0.07098070
   0.55010923  0.06723051  0.55007970
   0.55049690  0.83302202  0.54873152
   0.06149534  0.53013690  0.84971236
   0.82978940  0.54429415  0.08327159
   0.83966449  0.56174475  0.53511386
   0.07173003  0.55347721  0.54513993
   0.54970330  0.06746945  0.83676913
   0.54632911  0.83405722  0.07273100
   0.01131031  0.23842841  0.51793405
   0.90218650  0.23802405  0.55154229
   0.91749331  0.31568287  0.57062294
   0.95016394  0.19936054  0.63415284
   0.96208616  0.09395637  0.44927102
   0.09136724  0.96036918  0.45284253
   0.47282479  0.47444069  0.96111516
   0.47210249  0.47418793  0.09446787
   0.47136015  0.96044880  0.09605692
   0.47325346  0.09232979  0.96257441
   0.96456425  0.49203501  0.45529536
   0.09539613  0.48692913  0.46171245
   0.08498210  0.46129602  0.97625362
   0.95458245  0.46833694  0.10837591
   0.47467303  0.95915867  0.47461821
   0.47465278  0.09143629  0.47519027
   0.03702908  0.90768607  0.50835893
   0.90776016  0.04114453  0.50591213
   0.52676383  0.52754999  0.90785086
   0.52585871  0.52750480  0.04120692
   0.52849810  0.03782206  0.52842513
   0.52870726  0.90552400  0.52770989
   0.03206911  0.51269414  0.92217172
   0.90153442  0.52037532  0.05408324
   0.91148380  0.54065183  0.51374029
   0.04235463  0.53592462  0.51962681
   0.52720193  0.03848935  0.90945195
   0.52529931  0.90653999  0.04290034
   0.11439940  0.10892660  0.36833383
   0.05434806  0.05387656  0.42322397
   0.38797551  0.38951052  0.11147104
   0.44536371  0.44731846  0.05465932
   0.38777159  0.11222365  0.11264192
   0.44520534  0.05363728  0.05610318
   0.11590883  0.40646270  0.37186788
   0.05699023  0.46416031  0.42945104
   0.10766471  0.38306284  0.12469997
   0.04690465  0.43859677  0.06978774
   0.38866867  0.11023465  0.39133257
   0.44714890  0.05246878  0.44813694
   0.88591636  0.89135218  0.59885384
   0.94476547  0.94766731  0.53615226
   0.61196048  0.61106783  0.89066369
   0.55363173  0.55430538  0.94762663
   0.61308617  0.88712240  0.61315663
   0.55575706  0.94449607  0.55521016
   0.88242695  0.59962387  0.90252303
   0.93976363  0.54302199  0.96057655
   0.89217307  0.61438249  0.61022274
   0.94991346  0.56269380  0.54663129
   0.61214740  0.88750895  0.89212963
   0.55363196  0.94530560  0.94935418
   0.94531106  0.24792417  0.56847388
   0.24830919  0.25346004  0.24661927
   0.75715124  0.74763932  0.75309141
   0.07988021  0.19325153  0.33129323
   0.19531735  0.06805591  0.36273970
   0.36516677  0.36967416  0.06973288
   0.36674978  0.36464195  0.19604933
   0.36523736  0.07416558  0.19723091
   0.36630058  0.19638076  0.07057658
   0.08011557  0.39506963  0.33482461
   0.19739335  0.37254395  0.36422638
   0.18982704  0.36426454  0.07937223
   0.07317209  0.35976559  0.21006308
   0.36524754  0.07054442  0.36988943
   0.36722055  0.19460489  0.36848972
   0.92204399  0.80671171  0.61781004
   0.80350716  0.93259241  0.62906988
   0.63664087  0.63220371  0.80591546
   0.63255762  0.63392441  0.93153741
   0.63344271  0.92728532  0.63711215
   0.63710696  0.80263790  0.63444522
   0.91991971  0.61506768  0.81806182
   0.79936228  0.62884342  0.94207198
   0.80878208  0.63560554  0.63214294
   0.93092389  0.63303571  0.63735904
   0.63588079  0.92699316  0.80749046
   0.63382078  0.80326845  0.93249820
   0.14511881  0.22396081  0.40591771
 
 position of ions in cartesian coordinates  (Angst):
   9.14167000  3.53165000  4.45614000
   9.14715000  5.32513000  1.74739000
  10.70577000  6.22632000  4.44093000
  27.45878000 17.76953000 10.58736000
  25.92679000 15.01078000 10.59177000
  27.45551000 15.93219000 13.22158000
   7.60931000  6.20296000  4.63439000
  29.15797000 14.99141000 10.63688000
  22.58426000  4.92423000  6.36655000
  15.34959000 17.10738000  6.46340000
  20.86404000 12.18206000 13.92065000
  13.91424000  8.09268000  2.49869000
  18.24252000 15.72046000  2.52259000
  18.28159000  7.60431000 13.94177000
  25.43166000  9.84065000  6.42951000
  11.29105000  9.75080000  6.59697000
  15.43623000 12.02506000 14.15334000
  22.77483000  8.13445000  2.70353000
  20.87782000 17.21135000  6.77096000
  13.95058000  5.03283000  6.78555000
  13.58492000 16.12654000  7.94787000
  20.84572000  3.95718000  7.89187000
  22.65782000 13.19394000 12.48237000
  15.70459000  9.11281000  1.06088000
  15.73522000  4.00787000  8.22151000
  22.66632000 16.18339000  8.20136000
  13.63523000 12.97262000 12.69983000
  20.98228000  9.10380000  1.24458000
  25.41683000 11.79499000  7.99783000
  11.27539000 11.71702000  8.14768000
  18.32778000  5.54306000 12.50638000
  18.28551000 13.65724000  1.08704000
   7.06142000  6.55969000  7.74106000
  23.78623000  6.73278000  8.24337000
  24.94472000  8.07015000  8.52855000
  25.06912000  6.55897000  9.47807000
  22.65888000  3.89456000  6.71482000
  14.48648000 17.69711000  6.76820000
  21.72340000 12.68164000 14.36486000
  13.85454000  8.04831000  1.41192000
  18.25957000 15.79256000  1.43567000
  18.28355000  6.61056000 14.38667000
  26.36476000 10.25964000  6.80486000
  10.35294000 10.21269000  6.90077000
  14.59137000 12.55339000 14.59112000
  22.82243000  8.02952000  1.61979000
  21.73935000 17.79417000  7.09366000
  13.88475000  3.99292000  7.10221000
  13.51061000 17.15554000  7.59795000
  21.69226000  3.35695000  7.56138000
  22.71618000 13.24202000 13.56877000
  14.84586000  8.61201000  0.61588000
  14.87421000  3.42435000  7.89786000
  22.73081000 17.22451000  7.88717000
  13.59135000 13.08218000 13.78281000
  21.82381000  8.56737000  0.80833000
  26.35614000 11.34526000  7.67838000
  10.34366000 11.30150000  7.76636000
  18.30909000  5.47027000 13.59270000
  18.28401000 14.65100000  0.64119000
   6.43335000  3.70038000  5.50513000
   5.32504000  3.11781000  6.32552000
  11.69071000  6.79203000  1.66605000
  12.75749000  7.40821000  0.81694000
   9.18603000  2.38702000  1.68355000
   9.20188000  1.15298000  0.83852000
   9.18814000  8.45266000  5.55795000
   9.14633000  9.67814000  6.41859000
   6.58446000  6.76012000  1.86377000
   5.46971000  7.35027000  1.04305000
  11.70995000  3.84404000  5.84887000
  12.77960000  3.22849000  6.69787000
  29.83253000 17.37908000  8.95049000
  30.85935000 17.94005000  8.01335000
  24.88756000 14.47887000 13.31189000
  23.81428000 13.88013000 14.16326000
  24.89401000 17.38819000  9.16426000
  23.83168000 17.99140000  8.29819000
  29.87761000 14.36016000 13.48914000
  30.94804000 13.76980000 14.35681000
  27.54224000 13.03359000  9.12041000
  27.56231000 11.87161000  8.16997000
  27.40816000 18.88451000 13.33380000
  27.37143000 20.10965000 14.18908000
  24.82436000  6.98072000  8.49643000
   9.10825000  5.34956000  3.68598000
  27.55462000 15.91668000 11.25573000
   6.22509000  4.84402000  4.95152000
   7.50425000  3.02030000  5.42152000
  10.71233000  6.25351000  1.04223000
  11.84057000  6.84819000  2.93016000
   9.19240000  2.23341000  2.94782000
   9.17127000  3.50115000  1.05484000
   8.08940000  8.07354000  5.00430000
  10.31390000  7.87224000  5.44374000
   7.51817000  6.21894000  1.18630000
   6.51108000  6.84547000  3.13961000
  10.72436000  3.09808000  5.52838000
  11.87173000  5.06424000  5.50746000
  29.90371000 16.13382000  9.23381000
  28.96060000 18.19656000  9.40210000
  24.76604000 14.36242000 12.04524000
  25.84469000 15.06082000 13.92279000
  25.85015000 18.15509000  9.52230000
  24.76454000 16.15787000  9.48244000
  29.94334000 14.15469000 12.22678000
  28.96929000 15.03626000 14.08024000
  26.39573000 13.48831000  9.44803000
  28.67149000 13.47529000  9.52599000
  27.43636000 19.06054000 12.06878000
  27.41052000 17.75999000 13.93715000
   8.38218000  5.73118000  6.06686000
 


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


 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 :     11851    11751

 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   285495. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      55223. kBytes
   fftplans  :      15960. kBytes
   grid      :      46623. kBytes
   one-center:        373. kBytes
   wavefun   :     137316. kBytes
 
     INWAV:  cpu time   13.5621: real time   13.5697
 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          770 (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    0.0053: real time    0.0053


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


    POTLOK:  cpu time    0.6486: real time    0.6489
    SETDIJ:  cpu time    0.0263: real time    0.0264
    TRIAL :  cpu time   20.0302: real time   20.0395
    CORREC:  cpu time    6.8627: real time    6.8658
    CHARGE:  cpu time    1.9551: real time    1.9559
    --------------------------------------------
      LOOP:  cpu time   29.5638: real time   29.5775

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7527384E+03  (-0.5406792E-06)
 number of electron     478.0000007 magnetization       4.0000000
 augmentation part       83.4946270 magnetization       2.4608523

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       282.77626391
  Ewald energy   TEWEN  =     33359.30427917
  -Hartree energ DENC   =    -61454.19866275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1918.51218982
  PAW double counting   =     45602.62141905   -46902.20091131
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5441.48102279
  atomic energy  EATOM  =     31881.92799651
  ---------------------------------------------------
  free energy    TOTEN  =      -752.73844839 eV

  energy without entropy =     -752.73844839  energy(sigma->0) =     -752.73844839


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




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


    POTLOK:  cpu time    0.6372: real time    0.6377
    SETDIJ:  cpu time    0.0254: real time    0.0254
    TRIAL :  cpu time   19.9933: real time   19.9987
    CORREC:  cpu time    6.8741: real time    6.8757
    CHARGE:  cpu time    1.9564: real time    1.9568
    --------------------------------------------
      LOOP:  cpu time   29.4875: real time   29.4951

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5323927E-06  (-0.5070120E-06)
 number of electron     478.0000007 magnetization       4.0000000
 augmentation part       83.4946745 magnetization       2.4608406

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       282.77626391
  Ewald energy   TEWEN  =     33359.30427917
  -Hartree energ DENC   =    -61454.18714720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1918.51195043
  PAW double counting   =     45602.60344661   -46902.17912946
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5441.49610890
  atomic energy  EATOM  =     31881.92799651
  ---------------------------------------------------
  free energy    TOTEN  =      -752.73844892 eV

  energy without entropy =     -752.73844892  energy(sigma->0) =     -752.73844892


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


  average scaling for gradient   1.0274


 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 -41.6231       2 -41.6308       3 -41.6376       4 -41.6823       5 -41.7121
       6 -41.6574       7 -96.4789       8 -95.3650       9 -40.9719      10 -40.9353
      11 -40.8356      12 -40.8449      13 -40.8391      14 -40.8265      15 -40.9597
      16 -40.9173      17 -40.8563      18 -40.9332      19 -40.8265      20 -40.8254
      21 -40.9609      22 -40.9169      23 -40.8473      24 -40.8388      25 -40.8284
      26 -40.8381      27 -40.9271      28 -40.8873      29 -40.9046      30 -40.9398
      31 -40.8359      32 -40.8392      33 -39.6250      34 -39.8555      35 -39.8356
      36 -39.8027      37 -57.8640      38 -57.8367      39 -57.7187      40 -57.7279
      41 -57.7231      42 -57.7070      43 -57.8546      44 -57.8215      45 -57.7628
      46 -57.8219      47 -57.7184      48 -57.7142      49 -57.8376      50 -57.8269
      51 -57.7281      52 -57.7281      53 -57.7178      54 -57.7256      55 -57.7931
      56 -57.8001      57 -57.8188      58 -57.8207      59 -57.7153      60 -57.7256
      61 -60.7942      62 -58.1981      63 -60.6426      64 -58.0298      65 -60.6254
      66 -58.0186      67 -60.7920      68 -58.1869      69 -60.7576      70 -58.1341
      71 -60.6424      72 -58.0313      73 -60.7087      74 -58.1595      75 -60.6674
      76 -58.0378      77 -60.6599      78 -58.0378      79 -60.7043      80 -58.1234
      81 -60.7183      82 -58.1637      83 -60.6636      84 -58.0277      85 -56.1557
      86 -78.9990      87 -78.9490      88 -79.7611      89 -79.5589      90 -79.3992
      91 -79.3397      92 -79.3195      93 -79.3823      94 -79.7546      95 -79.5511
      96 -79.4546      97 -79.6359      98 -79.3860      99 -79.3857     100 -79.5336
     101 -79.4447     102 -79.4089     103 -79.4049     104 -79.3931     105 -79.3939
     106 -79.5248     107 -79.4417     108 -79.4469     109 -79.6225     110 -79.4017
     111 -79.3989     112 -79.2838
 
 
 
 E-fermi :  -3.8859     XC(G=0):  -3.1137     alpha+bet : -1.9946


 spin component 1

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -26.0679      1.00000
      2     -26.0334      1.00000
      3     -25.9603      1.00000
      4     -25.9137      1.00000
      5     -25.9046      1.00000
      6     -25.9025      1.00000
      7     -25.8609      1.00000
      8     -25.8376      1.00000
      9     -25.8301      1.00000
     10     -25.8270      1.00000
     11     -25.8028      1.00000
     12     -25.7872      1.00000
     13     -23.8706      1.00000
     14     -23.8262      1.00000
     15     -23.7738      1.00000
     16     -23.7398      1.00000
     17     -23.7063      1.00000
     18     -23.6915      1.00000
     19     -23.6409      1.00000
     20     -23.6341      1.00000
     21     -23.6239      1.00000
     22     -23.6147      1.00000
     23     -23.5999      1.00000
     24     -23.5793      1.00000
     25     -22.2757      1.00000
     26     -22.0450      1.00000
     27     -21.7532      1.00000
     28     -20.3873      1.00000
     29     -20.3746      1.00000
     30     -20.3319      1.00000
     31     -20.2878      1.00000
     32     -20.2821      1.00000
     33     -20.2705      1.00000
     34     -18.0747      1.00000
     35     -18.0636      1.00000
     36     -18.0111      1.00000
     37     -17.9629      1.00000
     38     -17.9519      1.00000
     39     -17.9469      1.00000
     40     -17.4684      1.00000
     41     -17.4528      1.00000
     42     -17.4141      1.00000
     43     -17.3729      1.00000
     44     -17.3681      1.00000
     45     -17.3536      1.00000
     46     -15.3934      1.00000
     47     -15.3506      1.00000
     48     -15.3014      1.00000
     49     -15.2757      1.00000
     50     -15.2393      1.00000
     51     -15.2304      1.00000
     52     -15.1483      1.00000
     53     -13.9639      1.00000
     54     -13.9501      1.00000
     55     -13.9117      1.00000
     56     -13.8663      1.00000
     57     -13.8592      1.00000
     58     -13.8469      1.00000
     59     -13.5373      1.00000
     60     -13.3941      1.00000
     61     -13.3450      1.00000
     62     -13.3304      1.00000
     63     -13.2400      1.00000
     64     -13.2303      1.00000
     65     -12.6875      1.00000
     66     -12.6308      1.00000
     67     -12.6011      1.00000
     68     -12.5742      1.00000
     69     -12.5304      1.00000
     70     -12.5241      1.00000
     71     -11.8535      1.00000
     72     -11.7992      1.00000
     73     -11.7408      1.00000
     74     -11.7291      1.00000
     75     -11.7042      1.00000
     76     -11.6966      1.00000
     77     -11.6801      1.00000
     78     -11.6044      1.00000
     79     -11.5853      1.00000
     80     -11.5543      1.00000
     81     -11.5374      1.00000
     82     -11.4640      1.00000
     83     -11.4384      1.00000
     84     -11.4012      1.00000
     85     -11.3772      1.00000
     86     -11.2559      1.00000
     87     -11.2221      1.00000
     88     -11.1680      1.00000
     89     -10.8410      1.00000
     90     -10.7954      1.00000
     91     -10.7213      1.00000
     92     -10.7173      1.00000
     93     -10.6995      1.00000
     94     -10.6879      1.00000
     95     -10.3122      1.00000
     96     -10.1883      1.00000
     97     -10.1066      1.00000
     98     -10.0844      1.00000
     99     -10.0651      1.00000
    100     -10.0535      1.00000
    101     -10.0214      1.00000
    102     -10.0084      1.00000
    103      -9.9960      1.00000
    104      -9.9532      1.00000
    105      -9.9308      1.00000
    106      -9.9022      1.00000
    107      -9.8721      1.00000
    108      -9.8606      1.00000
    109      -9.8344      1.00000
    110      -9.8099      1.00000
    111      -9.7950      1.00000
    112      -9.7718      1.00000
    113      -9.7666      1.00000
    114      -9.7581      1.00000
    115      -9.7459      1.00000
    116      -9.7372      1.00000
    117      -9.7271      1.00000
    118      -9.7084      1.00000
    119      -9.6860      1.00000
    120      -9.6761      1.00000
    121      -9.6722      1.00000
    122      -9.6646      1.00000
    123      -9.6469      1.00000
    124      -9.5947      1.00000
    125      -9.3304      1.00000
    126      -9.3040      1.00000
    127      -9.2333      1.00000
    128      -9.2116      1.00000
    129      -9.1769      1.00000
    130      -9.1668      1.00000
    131      -9.1556      1.00000
    132      -9.1318      1.00000
    133      -9.1200      1.00000
    134      -9.1107      1.00000
    135      -9.0895      1.00000
    136      -9.0859      1.00000
    137      -9.0703      1.00000
    138      -9.0420      1.00000
    139      -9.0202      1.00000
    140      -9.0081      1.00000
    141      -8.9922      1.00000
    142      -8.9499      1.00000
    143      -8.8696      1.00000
    144      -8.7771      1.00000
    145      -8.7518      1.00000
    146      -8.7194      1.00000
    147      -8.6993      1.00000
    148      -8.6625      1.00000
    149      -8.6018      1.00000
    150      -8.5910      1.00000
    151      -8.5030      1.00000
    152      -8.4479      1.00000
    153      -8.4175      1.00000
    154      -8.3859      1.00000
    155      -8.3514      1.00000
    156      -8.3051      1.00000
    157      -8.2472      1.00000
    158      -8.2141      1.00000
    159      -8.1991      1.00000
    160      -8.1828      1.00000
    161      -8.1726      1.00000
    162      -8.1082      1.00000
    163      -8.0646      1.00000
    164      -7.9789      1.00000
    165      -7.9371      1.00000
    166      -7.9139      1.00000
    167      -7.8447      1.00000
    168      -7.8139      1.00000
    169      -7.7772      1.00000
    170      -7.7670      1.00000
    171      -7.7550      1.00000
    172      -7.6276      1.00000
    173      -7.6172      1.00000
    174      -7.6012      1.00000
    175      -7.5741      1.00000
    176      -7.4978      1.00000
    177      -7.4630      1.00000
    178      -7.4047      1.00000
    179      -7.1831      1.00000
    180      -7.1693      1.00000
    181      -7.0934      1.00000
    182      -7.0458      1.00000
    183      -7.0329      1.00000
    184      -7.0099      1.00000
    185      -6.9865      1.00000
    186      -6.9632      1.00000
    187      -6.9202      1.00000
    188      -6.8938      1.00000
    189      -6.7966      1.00000
    190      -6.6607      1.00000
    191      -6.6463      1.00000
    192      -6.6063      1.00000
    193      -6.5749      1.00000
    194      -6.5565      1.00000
    195      -6.5352      1.00000
    196      -6.3224      1.00000
    197      -6.3157      1.00000
    198      -6.2759      1.00000
    199      -6.2371      1.00000
    200      -6.1470      1.00000
    201      -6.1352      1.00000
    202      -6.1163      1.00000
    203      -6.0618      1.00000
    204      -5.9590      1.00000
    205      -5.9473      1.00000
    206      -5.9113      1.00000
    207      -5.8932      1.00000
    208      -5.8727      1.00000
    209      -5.7892      1.00000
    210      -5.7613      1.00000
    211      -5.7298      1.00000
    212      -5.6980      1.00000
    213      -5.6809      1.00000
    214      -5.6349      1.00000
    215      -5.6155      1.00000
    216      -5.5991      1.00000
    217      -5.5819      1.00000
    218      -5.5502      1.00000
    219      -5.5161      1.00000
    220      -5.4716      1.00000
    221      -5.4489      1.00000
    222      -5.4177      1.00000
    223      -5.3952      1.00000
    224      -5.3460      1.00000
    225      -5.3354      1.00000
    226      -5.3265      1.00000
    227      -5.3239      1.00000
    228      -5.3180      1.00000
    229      -5.2956      1.00000
    230      -5.2568      1.00000
    231      -5.2522      1.00000
    232      -5.2411      1.00000
    233      -5.1731      1.00000
    234      -5.0468      1.00000
    235      -5.0256      1.00000
    236      -4.9946      1.00000
    237      -4.9480      1.00000
    238      -4.8830      1.00000
    239      -4.7232      1.00000
    240      -4.6044      1.00000
    241      -4.5021      1.00000
    242      -3.5256      0.00000
    243      -1.6913      0.00000
    244      -1.6640      0.00000
    245      -1.6162      0.00000
    246      -1.6005      0.00000
    247      -1.5304      0.00000
    248      -1.5174      0.00000
    249      -0.2067      0.00000
    250      -0.1919      0.00000
    251      -0.1785      0.00000
    252      -0.1534      0.00000
    253      -0.0953      0.00000
    254      -0.0881      0.00000
    255      -0.0764      0.00000
    256       0.0239      0.00000
    257       0.0714      0.00000
    258       0.1154      0.00000
    259       0.2119      0.00000
    260       0.2407      0.00000
    261       0.3050      0.00000
    262       0.3309      0.00000
    263       0.7757      0.00000
    264       0.9121      0.00000
    265       0.9728      0.00000
    266       0.9871      0.00000
    267       1.0927      0.00000
    268       1.1302      0.00000
    269       1.2243      0.00000
    270       1.3699      0.00000
    271       1.4042      0.00000
    272       1.4404      0.00000
    273       1.5703      0.00000
    274       1.6052      0.00000
    275       1.6367      0.00000
    276       1.6778      0.00000
    277       1.7231      0.00000
    278       1.7561      0.00000
    279       1.7757      0.00000
    280       1.8420      0.00000
    281       1.8662      0.00000
    282       1.9122      0.00000
    283       1.9517      0.00000
    284       2.0064      0.00000
    285       2.0307      0.00000
    286       2.0522      0.00000
    287       2.0655      0.00000
    288       2.0887      0.00000
    289       2.1172      0.00000
    290       2.1758      0.00000
    291       2.2163      0.00000
    292       2.2365      0.00000
    293       2.2744      0.00000
    294       2.3507      0.00000
    295       2.4036      0.00000
    296       2.4203      0.00000
    297       2.4572      0.00000
    298       2.5355      0.00000
    299       2.5692      0.00000
    300       2.6308      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -26.0679      1.00000
      2     -26.0334      1.00000
      3     -25.9603      1.00000
      4     -25.9137      1.00000
      5     -25.9046      1.00000
      6     -25.9025      1.00000
      7     -25.8609      1.00000
      8     -25.8376      1.00000
      9     -25.8301      1.00000
     10     -25.8270      1.00000
     11     -25.8028      1.00000
     12     -25.7872      1.00000
     13     -23.8706      1.00000
     14     -23.8261      1.00000
     15     -23.7738      1.00000
     16     -23.7398      1.00000
     17     -23.7063      1.00000
     18     -23.6915      1.00000
     19     -23.6409      1.00000
     20     -23.6341      1.00000
     21     -23.6239      1.00000
     22     -23.6148      1.00000
     23     -23.5999      1.00000
     24     -23.5793      1.00000
     25     -22.2757      1.00000
     26     -22.0450      1.00000
     27     -21.7532      1.00000
     28     -20.3873      1.00000
     29     -20.3746      1.00000
     30     -20.3319      1.00000
     31     -20.2878      1.00000
     32     -20.2822      1.00000
     33     -20.2705      1.00000
     34     -18.0745      1.00000
     35     -18.0634      1.00000
     36     -18.0108      1.00000
     37     -17.9634      1.00000
     38     -17.9521      1.00000
     39     -17.9471      1.00000
     40     -17.4684      1.00000
     41     -17.4528      1.00000
     42     -17.4141      1.00000
     43     -17.3729      1.00000
     44     -17.3681      1.00000
     45     -17.3536      1.00000
     46     -15.3837      1.00000
     47     -15.3467      1.00000
     48     -15.3006      1.00000
     49     -15.2858      1.00000
     50     -15.2436      1.00000
     51     -15.2323      1.00000
     52     -15.1483      1.00000
     53     -13.9644      1.00000
     54     -13.9501      1.00000
     55     -13.9116      1.00000
     56     -13.8674      1.00000
     57     -13.8606      1.00000
     58     -13.8469      1.00000
     59     -13.4952      1.00000
     60     -13.4011      1.00000
     61     -13.3515      1.00000
     62     -13.3263      1.00000
     63     -13.2756      1.00000
     64     -13.2328      1.00000
     65     -12.6719      1.00000
     66     -12.6243      1.00000
     67     -12.5996      1.00000
     68     -12.5839      1.00000
     69     -12.5338      1.00000
     70     -12.5253      1.00000
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     72     -11.7980      1.00000
     73     -11.7582      1.00000
     74     -11.7483      1.00000
     75     -11.6682      1.00000
     76     -11.6603      1.00000
     77     -11.6473      1.00000
     78     -11.6188      1.00000
     79     -11.5953      1.00000
     80     -11.5720      1.00000
     81     -11.5422      1.00000
     82     -11.4966      1.00000
     83     -11.4689      1.00000
     84     -11.3568      1.00000
     85     -11.3412      1.00000
     86     -11.2596      1.00000
     87     -11.2382      1.00000
     88     -11.1754      1.00000
     89     -10.8412      1.00000
     90     -10.7951      1.00000
     91     -10.7213      1.00000
     92     -10.7145      1.00000
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     96     -10.1891      1.00000
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     98     -10.0908      1.00000
     99     -10.0691      1.00000
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    139      -9.0240      1.00000
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    141      -8.9952      1.00000
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    256       0.0416      0.00000
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    286       1.9951      0.00000
    287       2.0109      0.00000
    288       2.0826      0.00000
    289       2.1017      0.00000
    290       2.1125      0.00000
    291       2.1525      0.00000
    292       2.1902      0.00000
    293       2.2095      0.00000
    294       2.2583      0.00000
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    297       2.4340      0.00000
    298       2.4512      0.00000
    299       2.4832      0.00000
    300       2.5244      0.00000

 k-point     3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
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      2     -26.0334      1.00000
      3     -25.9603      1.00000
      4     -25.9137      1.00000
      5     -25.9044      1.00000
      6     -25.9026      1.00000
      7     -25.8609      1.00000
      8     -25.8376      1.00000
      9     -25.8302      1.00000
     10     -25.8269      1.00000
     11     -25.8028      1.00000
     12     -25.7872      1.00000
     13     -23.8706      1.00000
     14     -23.8262      1.00000
     15     -23.7738      1.00000
     16     -23.7398      1.00000
     17     -23.7063      1.00000
     18     -23.6915      1.00000
     19     -23.6409      1.00000
     20     -23.6341      1.00000
     21     -23.6239      1.00000
     22     -23.6147      1.00000
     23     -23.5999      1.00000
     24     -23.5793      1.00000
     25     -22.2757      1.00000
     26     -22.0450      1.00000
     27     -21.7532      1.00000
     28     -20.3873      1.00000
     29     -20.3746      1.00000
     30     -20.3319      1.00000
     31     -20.2878      1.00000
     32     -20.2822      1.00000
     33     -20.2705      1.00000
     34     -18.0743      1.00000
     35     -18.0637      1.00000
     36     -18.0111      1.00000
     37     -17.9616      1.00000
     38     -17.9534      1.00000
     39     -17.9474      1.00000
     40     -17.4684      1.00000
     41     -17.4528      1.00000
     42     -17.4141      1.00000
     43     -17.3729      1.00000
     44     -17.3681      1.00000
     45     -17.3536      1.00000
     46     -15.3801      1.00000
     47     -15.3550      1.00000
     48     -15.3000      1.00000
     49     -15.2721      1.00000
     50     -15.2521      1.00000
     51     -15.2334      1.00000
     52     -15.1483      1.00000
     53     -13.9641      1.00000
     54     -13.9501      1.00000
     55     -13.9128      1.00000
     56     -13.8669      1.00000
     57     -13.8587      1.00000
     58     -13.8492      1.00000
     59     -13.4821      1.00000
     60     -13.4171      1.00000
     61     -13.3470      1.00000
     62     -13.3145      1.00000
     63     -13.2864      1.00000
     64     -13.2367      1.00000
     65     -12.6611      1.00000
     66     -12.6382      1.00000
     67     -12.6036      1.00000
     68     -12.5643      1.00000
     69     -12.5434      1.00000
     70     -12.5258      1.00000
     71     -11.8596      1.00000
     72     -11.8085      1.00000
     73     -11.7487      1.00000
     74     -11.7210      1.00000
     75     -11.7004      1.00000
     76     -11.6726      1.00000
     77     -11.6554      1.00000
     78     -11.6096      1.00000
     79     -11.5950      1.00000
     80     -11.5747      1.00000
     81     -11.5552      1.00000
     82     -11.4909      1.00000
     83     -11.4493      1.00000
     84     -11.3416      1.00000
     85     -11.3175      1.00000
     86     -11.2817      1.00000
     87     -11.2401      1.00000
     88     -11.1916      1.00000
     89     -10.8272      1.00000
     90     -10.8069      1.00000
     91     -10.7209      1.00000
     92     -10.7119      1.00000
     93     -10.7007      1.00000
     94     -10.6924      1.00000
     95     -10.3122      1.00000
     96     -10.1903      1.00000
     97     -10.1091      1.00000
     98     -10.0833      1.00000
     99     -10.0655      1.00000
    100     -10.0466      1.00000
    101     -10.0230      1.00000
    102     -10.0083      1.00000
    103      -9.9914      1.00000
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    106      -9.9071      1.00000
    107      -9.8723      1.00000
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    125      -9.3326      1.00000
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    150      -8.5913      1.00000
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    160      -8.1821      1.00000
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    192      -6.6040      1.00000
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    200      -6.1465      1.00000
    201      -6.1344      1.00000
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    204      -5.9595      1.00000
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    206      -5.9106      1.00000
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    214      -5.6330      1.00000
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    218      -5.5622      1.00000
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    220      -5.4728      1.00000
    221      -5.4455      1.00000
    222      -5.4146      1.00000
    223      -5.3940      1.00000
    224      -5.3451      1.00000
    225      -5.3356      1.00000
    226      -5.3275      1.00000
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    228      -5.3144      1.00000
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    230      -5.2568      1.00000
    231      -5.2519      1.00000
    232      -5.2407      1.00000
    233      -5.1718      1.00000
    234      -5.0460      1.00000
    235      -5.0258      1.00000
    236      -4.9953      1.00000
    237      -4.9479      1.00000
    238      -4.8828      1.00000
    239      -4.7234      1.00000
    240      -4.6041      1.00000
    241      -4.5024      1.00000
    242      -3.5257      0.00000
    243      -1.6819      0.00000
    244      -1.6523      0.00000
    245      -1.6191      0.00000
    246      -1.5917      0.00000
    247      -1.5585      0.00000
    248      -1.5225      0.00000
    249      -0.1974      0.00000
    250      -0.1913      0.00000
    251      -0.1778      0.00000
    252      -0.1540      0.00000
    253      -0.0942      0.00000
    254      -0.0868      0.00000
    255      -0.0794      0.00000
    256       0.0393      0.00000
    257       0.1044      0.00000
    258       0.1666      0.00000
    259       0.1769      0.00000
    260       0.2361      0.00000
    261       0.2520      0.00000
    262       0.3202      0.00000
    263       0.7521      0.00000
    264       0.8478      0.00000
    265       0.9016      0.00000
    266       0.9868      0.00000
    267       1.1365      0.00000
    268       1.2240      0.00000
    269       1.2869      0.00000
    270       1.3293      0.00000
    271       1.4343      0.00000
    272       1.5369      0.00000
    273       1.5760      0.00000
    274       1.6158      0.00000
    275       1.6476      0.00000
    276       1.6959      0.00000
    277       1.7818      0.00000
    278       1.8000      0.00000
    279       1.8284      0.00000
    280       1.8634      0.00000
    281       1.8924      0.00000
    282       1.9300      0.00000
    283       1.9401      0.00000
    284       1.9610      0.00000
    285       1.9768      0.00000
    286       1.9901      0.00000
    287       2.0311      0.00000
    288       2.0503      0.00000
    289       2.0854      0.00000
    290       2.1015      0.00000
    291       2.1207      0.00000
    292       2.2006      0.00000
    293       2.2295      0.00000
    294       2.2814      0.00000
    295       2.3324      0.00000
    296       2.3721      0.00000
    297       2.4163      0.00000
    298       2.4548      0.00000
    299       2.5130      0.00000
    300       2.5246      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -26.0679      1.00000
      2     -26.0334      1.00000
      3     -25.9603      1.00000
      4     -25.9137      1.00000
      5     -25.9044      1.00000
      6     -25.9026      1.00000
      7     -25.8609      1.00000
      8     -25.8376      1.00000
      9     -25.8302      1.00000
     10     -25.8269      1.00000
     11     -25.8028      1.00000
     12     -25.7872      1.00000
     13     -23.8706      1.00000
     14     -23.8262      1.00000
     15     -23.7738      1.00000
     16     -23.7398      1.00000
     17     -23.7063      1.00000
     18     -23.6915      1.00000
     19     -23.6409      1.00000
     20     -23.6341      1.00000
     21     -23.6239      1.00000
     22     -23.6147      1.00000
     23     -23.5999      1.00000
     24     -23.5793      1.00000
     25     -22.2757      1.00000
     26     -22.0450      1.00000
     27     -21.7532      1.00000
     28     -20.3873      1.00000
     29     -20.3746      1.00000
     30     -20.3319      1.00000
     31     -20.2878      1.00000
     32     -20.2822      1.00000
     33     -20.2705      1.00000
     34     -18.0742      1.00000
     35     -18.0635      1.00000
     36     -18.0115      1.00000
     37     -17.9615      1.00000
     38     -17.9535      1.00000
     39     -17.9471      1.00000
     40     -17.4684      1.00000
     41     -17.4528      1.00000
     42     -17.4141      1.00000
     43     -17.3729      1.00000
     44     -17.3681      1.00000
     45     -17.3536      1.00000
     46     -15.3796      1.00000
     47     -15.3495      1.00000
     48     -15.3134      1.00000
     49     -15.2653      1.00000
     50     -15.2545      1.00000
     51     -15.2304      1.00000
     52     -15.1483      1.00000
     53     -13.9640      1.00000
     54     -13.9503      1.00000
     55     -13.9129      1.00000
     56     -13.8670      1.00000
     57     -13.8591      1.00000
     58     -13.8483      1.00000
     59     -13.4840      1.00000
     60     -13.4135      1.00000
     61     -13.3502      1.00000
     62     -13.3175      1.00000
     63     -13.2866      1.00000
     64     -13.2316      1.00000
     65     -12.6631      1.00000
     66     -12.6291      1.00000
     67     -12.6137      1.00000
     68     -12.5624      1.00000
     69     -12.5449      1.00000
     70     -12.5238      1.00000
     71     -11.8649      1.00000
     72     -11.7989      1.00000
     73     -11.7512      1.00000
     74     -11.7204      1.00000
     75     -11.7057      1.00000
     76     -11.6816      1.00000
     77     -11.6451      1.00000
     78     -11.6088      1.00000
     79     -11.5933      1.00000
     80     -11.5675      1.00000
     81     -11.5596      1.00000
     82     -11.4910      1.00000
     83     -11.4565      1.00000
     84     -11.3380      1.00000
     85     -11.3121      1.00000
     86     -11.2825      1.00000
     87     -11.2450      1.00000
     88     -11.1916      1.00000
     89     -10.8274      1.00000
     90     -10.8063      1.00000
     91     -10.7199      1.00000
     92     -10.7122      1.00000
     93     -10.7051      1.00000
     94     -10.6896      1.00000
     95     -10.3121      1.00000
     96     -10.1894      1.00000
     97     -10.1037      1.00000
     98     -10.0874      1.00000
     99     -10.0757      1.00000
    100     -10.0342      1.00000
    101     -10.0267      1.00000
    102     -10.0094      1.00000
    103      -9.9950      1.00000
    104      -9.9675      1.00000
    105      -9.9351      1.00000
    106      -9.9094      1.00000
    107      -9.8669      1.00000
    108      -9.8377      1.00000
    109      -9.8237      1.00000
    110      -9.8142      1.00000
    111      -9.7886      1.00000
    112      -9.7758      1.00000
    113      -9.7660      1.00000
    114      -9.7591      1.00000
    115      -9.7467      1.00000
    116      -9.7377      1.00000
    117      -9.7296      1.00000
    118      -9.7120      1.00000
    119      -9.6870      1.00000
    120      -9.6804      1.00000
    121      -9.6708      1.00000
    122      -9.6606      1.00000
    123      -9.6358      1.00000
    124      -9.6101      1.00000
    125      -9.3258      1.00000
    126      -9.3051      1.00000
    127      -9.2660      1.00000
    128      -9.2159      1.00000
    129      -9.1784      1.00000
    130      -9.1619      1.00000
    131      -9.1521      1.00000
    132      -9.1370      1.00000
    133      -9.1092      1.00000
    134      -9.0978      1.00000
    135      -9.0859      1.00000
    136      -9.0764      1.00000
    137      -9.0628      1.00000
    138      -9.0437      1.00000
    139      -9.0365      1.00000
    140      -9.0070      1.00000
    141      -8.9861      1.00000
    142      -8.9466      1.00000
    143      -8.8377      1.00000
    144      -8.8077      1.00000
    145      -8.7351      1.00000
    146      -8.7206      1.00000
    147      -8.6985      1.00000
    148      -8.6796      1.00000
    149      -8.6032      1.00000
    150      -8.5943      1.00000
    151      -8.4948      1.00000
    152      -8.4439      1.00000
    153      -8.4320      1.00000
    154      -8.3830      1.00000
    155      -8.3539      1.00000
    156      -8.3075      1.00000
    157      -8.2539      1.00000
    158      -8.2302      1.00000
    159      -8.2097      1.00000
    160      -8.1898      1.00000
    161      -8.1526      1.00000
    162      -8.1090      1.00000
    163      -8.0736      1.00000
    164      -7.9528      1.00000
    165      -7.9196      1.00000
    166      -7.8833      1.00000
    167      -7.8503      1.00000
    168      -7.8348      1.00000
    169      -7.7746      1.00000
    170      -7.7671      1.00000
    171      -7.7523      1.00000
    172      -7.6468      1.00000
    173      -7.6192      1.00000
    174      -7.6015      1.00000
    175      -7.5752      1.00000
    176      -7.5032      1.00000
    177      -7.4624      1.00000
    178      -7.3998      1.00000
    179      -7.1810      1.00000
    180      -7.1629      1.00000
    181      -7.1015      1.00000
    182      -7.0467      1.00000
    183      -7.0337      1.00000
    184      -7.0050      1.00000
    185      -6.9917      1.00000
    186      -6.9607      1.00000
    187      -6.9212      1.00000
    188      -6.8914      1.00000
    189      -6.7962      1.00000
    190      -6.6619      1.00000
    191      -6.6454      1.00000
    192      -6.6041      1.00000
    193      -6.5757      1.00000
    194      -6.5562      1.00000
    195      -6.5358      1.00000
    196      -6.3223      1.00000
    197      -6.3158      1.00000
    198      -6.2758      1.00000
    199      -6.2374      1.00000
    200      -6.1436      1.00000
    201      -6.1380      1.00000
    202      -6.1178      1.00000
    203      -6.0616      1.00000
    204      -5.9595      1.00000
    205      -5.9477      1.00000
    206      -5.9101      1.00000
    207      -5.8960      1.00000
    208      -5.8572      1.00000
    209      -5.8009      1.00000
    210      -5.7501      1.00000
    211      -5.7237      1.00000
    212      -5.7122      1.00000
    213      -5.6809      1.00000
    214      -5.6333      1.00000
    215      -5.6184      1.00000
    216      -5.6096      1.00000
    217      -5.5629      1.00000
    218      -5.5570      1.00000
    219      -5.5268      1.00000
    220      -5.4726      1.00000
    221      -5.4506      1.00000
    222      -5.4202      1.00000
    223      -5.3943      1.00000
    224      -5.3483      1.00000
    225      -5.3366      1.00000
    226      -5.3307      1.00000
    227      -5.3157      1.00000
    228      -5.3112      1.00000
    229      -5.2953      1.00000
    230      -5.2565      1.00000
    231      -5.2517      1.00000
    232      -5.2409      1.00000
    233      -5.1728      1.00000
    234      -5.0435      1.00000
    235      -5.0261      1.00000
    236      -4.9963      1.00000
    237      -4.9478      1.00000
    238      -4.8828      1.00000
    239      -4.7233      1.00000
    240      -4.6040      1.00000
    241      -4.5026      1.00000
    242      -3.5257      0.00000
    243      -1.6809      0.00000
    244      -1.6455      0.00000
    245      -1.6281      0.00000
    246      -1.5941      0.00000
    247      -1.5562      0.00000
    248      -1.5214      0.00000
    249      -0.1976      0.00000
    250      -0.1906      0.00000
    251      -0.1777      0.00000
    252      -0.1542      0.00000
    253      -0.0946      0.00000
    254      -0.0864      0.00000
    255      -0.0794      0.00000
    256       0.0379      0.00000
    257       0.1129      0.00000
    258       0.1607      0.00000
    259       0.1697      0.00000
    260       0.2387      0.00000
    261       0.2527      0.00000
    262       0.3247      0.00000
    263       0.7393      0.00000
    264       0.8619      0.00000
    265       0.8908      0.00000
    266       0.9929      0.00000
    267       1.1269      0.00000
    268       1.2324      0.00000
    269       1.2998      0.00000
    270       1.3460      0.00000
    271       1.4457      0.00000
    272       1.5218      0.00000
    273       1.5385      0.00000
    274       1.6142      0.00000
    275       1.6503      0.00000
    276       1.7074      0.00000
    277       1.7779      0.00000
    278       1.7900      0.00000
    279       1.8388      0.00000
    280       1.8573      0.00000
    281       1.8934      0.00000
    282       1.8984      0.00000
    283       1.9465      0.00000
    284       1.9692      0.00000
    285       1.9900      0.00000
    286       2.0053      0.00000
    287       2.0260      0.00000
    288       2.0449      0.00000
    289       2.0740      0.00000
    290       2.1199      0.00000
    291       2.1354      0.00000
    292       2.1911      0.00000
    293       2.2042      0.00000
    294       2.2763      0.00000
    295       2.3491      0.00000
    296       2.3888      0.00000
    297       2.4325      0.00000
    298       2.4602      0.00000
    299       2.5226      0.00000
    300       2.5522      0.00000

 spin component 2

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -26.0202      1.00000
      2     -25.9867      1.00000
      3     -25.9068      1.00000
      4     -25.9020      1.00000
      5     -25.8672      1.00000
      6     -25.8659      1.00000
      7     -25.8520      1.00000
      8     -25.8336      1.00000
      9     -25.8266      1.00000
     10     -25.8227      1.00000
     11     -25.7989      1.00000
     12     -25.7833      1.00000
     13     -23.8232      1.00000
     14     -23.7655      1.00000
     15     -23.7315      1.00000
     16     -23.6934      1.00000
     17     -23.6630      1.00000
     18     -23.6599      1.00000
     19     -23.6191      1.00000
     20     -23.6178      1.00000
     21     -23.6131      1.00000
     22     -23.6093      1.00000
     23     -23.5961      1.00000
     24     -23.5741      1.00000
     25     -21.9295      1.00000
     26     -21.8532      1.00000
     27     -20.7351      1.00000
     28     -20.3816      1.00000
     29     -20.3669      1.00000
     30     -20.3303      1.00000
     31     -20.2873      1.00000
     32     -20.2816      1.00000
     33     -20.2700      1.00000
     34     -18.0623      1.00000
     35     -18.0470      1.00000
     36     -18.0075      1.00000
     37     -17.9618      1.00000
     38     -17.9507      1.00000
     39     -17.9458      1.00000
     40     -17.4672      1.00000
     41     -17.4511      1.00000
     42     -17.4137      1.00000
     43     -17.3728      1.00000
     44     -17.3680      1.00000
     45     -17.3535      1.00000
     46     -15.3714      1.00000
     47     -15.3253      1.00000
     48     -15.2917      1.00000
     49     -15.2711      1.00000
     50     -15.2362      1.00000
     51     -15.2276      1.00000
     52     -15.1476      1.00000
     53     -13.9582      1.00000
     54     -13.9427      1.00000
     55     -13.9088      1.00000
     56     -13.8659      1.00000
     57     -13.8588      1.00000
     58     -13.8466      1.00000
     59     -13.5135      1.00000
     60     -13.3720      1.00000
     61     -13.3290      1.00000
     62     -13.3126      1.00000
     63     -13.2277      1.00000
     64     -13.2183      1.00000
     65     -12.6714      1.00000
     66     -12.6160      1.00000
     67     -12.5931      1.00000
     68     -12.5698      1.00000
     69     -12.5281      1.00000
     70     -12.5218      1.00000
     71     -11.8237      1.00000
     72     -11.7663      1.00000
     73     -11.7235      1.00000
     74     -11.7171      1.00000
     75     -11.6884      1.00000
     76     -11.6824      1.00000
     77     -11.6610      1.00000
     78     -11.5924      1.00000
     79     -11.5758      1.00000
     80     -11.5320      1.00000
     81     -11.5178      1.00000
     82     -11.4277      1.00000
     83     -11.4028      1.00000
     84     -11.3679      1.00000
     85     -11.3302      1.00000
     86     -11.2513      1.00000
     87     -11.1330      1.00000
     88     -11.0941      1.00000
     89     -10.8067      1.00000
     90     -10.7484      1.00000
     91     -10.7150      1.00000
     92     -10.7004      1.00000
     93     -10.6912      1.00000
     94     -10.6735      1.00000
     95     -10.1937      1.00000
     96     -10.1209      1.00000
     97     -10.0923      1.00000
     98     -10.0679      1.00000
     99     -10.0501      1.00000
    100     -10.0419      1.00000
    101      -9.9987      1.00000
    102      -9.9886      1.00000
    103      -9.9639      1.00000
    104      -9.9398      1.00000
    105      -9.8977      1.00000
    106      -9.8881      1.00000
    107      -9.8601      1.00000
    108      -9.8449      1.00000
    109      -9.8182      1.00000
    110      -9.7932      1.00000
    111      -9.7756      1.00000
    112      -9.7624      1.00000
    113      -9.7537      1.00000
    114      -9.7381      1.00000
    115      -9.7309      1.00000
    116      -9.7263      1.00000
    117      -9.7060      1.00000
    118      -9.6925      1.00000
    119      -9.6801      1.00000
    120      -9.6709      1.00000
    121      -9.6588      1.00000
    122      -9.6303      1.00000
    123      -9.5638      1.00000
    124      -9.4613      1.00000
    125      -9.3195      1.00000
    126      -9.2918      1.00000
    127      -9.2255      1.00000
    128      -9.2000      1.00000
    129      -9.1726      1.00000
    130      -9.1613      1.00000
    131      -9.1411      1.00000
    132      -9.1243      1.00000
    133      -9.1142      1.00000
    134      -9.1005      1.00000
    135      -9.0854      1.00000
    136      -9.0807      1.00000
    137      -9.0674      1.00000
    138      -9.0339      1.00000
    139      -9.0134      1.00000
    140      -8.9979      1.00000
    141      -8.9834      1.00000
    142      -8.9418      1.00000
    143      -8.7888      1.00000
    144      -8.7332      1.00000
    145      -8.7240      1.00000
    146      -8.6799      1.00000
    147      -8.6569      1.00000
    148      -8.6454      1.00000
    149      -8.4668      1.00000
    150      -8.4421      1.00000
    151      -8.4354      1.00000
    152      -8.4031      1.00000
    153      -8.3633      1.00000
    154      -8.3340      1.00000
    155      -8.3290      1.00000
    156      -8.2181      1.00000
    157      -8.1875      1.00000
    158      -8.1754      1.00000
    159      -8.1675      1.00000
    160      -8.1182      1.00000
    161      -8.0707      1.00000
    162      -7.9715      1.00000
    163      -7.9157      1.00000
    164      -7.8787      1.00000
    165      -7.8574      1.00000
    166      -7.8283      1.00000
    167      -7.7842      1.00000
    168      -7.7541      1.00000
    169      -7.6529      1.00000
    170      -7.6320      1.00000
    171      -7.6021      1.00000
    172      -7.5810      1.00000
    173      -7.5661      1.00000
    174      -7.5429      1.00000
    175      -7.5089      1.00000
    176      -7.4179      1.00000
    177      -7.1791      1.00000
    178      -7.1681      1.00000
    179      -7.1103      1.00000
    180      -7.0913      1.00000
    181      -7.0580      1.00000
    182      -7.0125      1.00000
    183      -7.0023      1.00000
    184      -6.9833      1.00000
    185      -6.8523      1.00000
    186      -6.7549      1.00000
    187      -6.7036      1.00000
    188      -6.5991      1.00000
    189      -6.5773      1.00000
    190      -6.4943      1.00000
    191      -6.4781      1.00000
    192      -6.3948      1.00000
    193      -6.3513      1.00000
    194      -6.3081      1.00000
    195      -6.2720      1.00000
    196      -6.2568      1.00000
    197      -6.1677      1.00000
    198      -6.1521      1.00000
    199      -6.1146      1.00000
    200      -6.0952      1.00000
    201      -6.0936      1.00000
    202      -5.9966      1.00000
    203      -5.9182      1.00000
    204      -5.8705      1.00000
    205      -5.8279      1.00000
    206      -5.7823      1.00000
    207      -5.7546      1.00000
    208      -5.7436      1.00000
    209      -5.7158      1.00000
    210      -5.7106      1.00000
    211      -5.6670      1.00000
    212      -5.6450      1.00000
    213      -5.6182      1.00000
    214      -5.5857      1.00000
    215      -5.5677      1.00000
    216      -5.5259      1.00000
    217      -5.5118      1.00000
    218      -5.4857      1.00000
    219      -5.4495      1.00000
    220      -5.4492      1.00000
    221      -5.4139      1.00000
    222      -5.3626      1.00000
    223      -5.3433      1.00000
    224      -5.3341      1.00000
    225      -5.3253      1.00000
    226      -5.3219      1.00000
    227      -5.3151      1.00000
    228      -5.2942      1.00000
    229      -5.2565      1.00000
    230      -5.2519      1.00000
    231      -5.2411      1.00000
    232      -5.0690      1.00000
    233      -4.7385      1.00000
    234      -4.3316      1.00000
    235      -4.3115      1.00000
    236      -4.2674      1.00000
    237      -3.9276      1.00000
    238      -3.8441      0.00000
    239      -3.5495      0.00000
    240      -3.1423      0.00000
    241      -2.9528      0.00000
    242      -2.8007      0.00000
    243      -1.6620      0.00000
    244      -1.6374      0.00000
    245      -1.6143      0.00000
    246      -1.5807      0.00000
    247      -1.5268      0.00000
    248      -1.5119      0.00000
    249      -0.1938      0.00000
    250      -0.1795      0.00000
    251      -0.1530      0.00000
    252      -0.1427      0.00000
    253      -0.0953      0.00000
    254      -0.0881      0.00000
    255      -0.0765      0.00000
    256       0.0427      0.00000
    257       0.0854      0.00000
    258       0.1181      0.00000
    259       0.2228      0.00000
    260       0.2778      0.00000
    261       0.3094      0.00000
    262       0.3344      0.00000
    263       0.7914      0.00000
    264       0.9226      0.00000
    265       0.9869      0.00000
    266       1.0172      0.00000
    267       1.0973      0.00000
    268       1.1405      0.00000
    269       1.2359      0.00000
    270       1.3773      0.00000
    271       1.4107      0.00000
    272       1.4435      0.00000
    273       1.5858      0.00000
    274       1.6114      0.00000
    275       1.6447      0.00000
    276       1.6914      0.00000
    277       1.7400      0.00000
    278       1.7662      0.00000
    279       1.7811      0.00000
    280       1.8479      0.00000
    281       1.8757      0.00000
    282       1.9171      0.00000
    283       1.9590      0.00000
    284       2.0154      0.00000
    285       2.0401      0.00000
    286       2.0578      0.00000
    287       2.0672      0.00000
    288       2.1124      0.00000
    289       2.1282      0.00000
    290       2.1930      0.00000
    291       2.2226      0.00000
    292       2.2414      0.00000
    293       2.3152      0.00000
    294       2.3629      0.00000
    295       2.4069      0.00000
    296       2.4282      0.00000
    297       2.4623      0.00000
    298       2.5339      0.00000
    299       2.5662      0.00000
    300       2.6044      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -26.0202      1.00000
      2     -25.9867      1.00000
      3     -25.9068      1.00000
      4     -25.9020      1.00000
      5     -25.8672      1.00000
      6     -25.8659      1.00000
      7     -25.8520      1.00000
      8     -25.8336      1.00000
      9     -25.8266      1.00000
     10     -25.8227      1.00000
     11     -25.7989      1.00000
     12     -25.7833      1.00000
     13     -23.8232      1.00000
     14     -23.7655      1.00000
     15     -23.7315      1.00000
     16     -23.6934      1.00000
     17     -23.6630      1.00000
     18     -23.6599      1.00000
     19     -23.6191      1.00000
     20     -23.6178      1.00000
     21     -23.6131      1.00000
     22     -23.6094      1.00000
     23     -23.5961      1.00000
     24     -23.5741      1.00000
     25     -21.9295      1.00000
     26     -21.8532      1.00000
     27     -20.7351      1.00000
     28     -20.3816      1.00000
     29     -20.3669      1.00000
     30     -20.3303      1.00000
     31     -20.2873      1.00000
     32     -20.2816      1.00000
     33     -20.2700      1.00000
     34     -18.0620      1.00000
     35     -18.0467      1.00000
     36     -18.0072      1.00000
     37     -17.9623      1.00000
     38     -17.9510      1.00000
     39     -17.9459      1.00000
     40     -17.4672      1.00000
     41     -17.4511      1.00000
     42     -17.4137      1.00000
     43     -17.3728      1.00000
     44     -17.3680      1.00000
     45     -17.3535      1.00000
     46     -15.3595      1.00000
     47     -15.3194      1.00000
     48     -15.2940      1.00000
     49     -15.2810      1.00000
     50     -15.2414      1.00000
     51     -15.2298      1.00000
     52     -15.1476      1.00000
     53     -13.9587      1.00000
     54     -13.9427      1.00000
     55     -13.9087      1.00000
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     59     -13.4643      1.00000
     60     -13.3921      1.00000
     61     -13.3244      1.00000
     62     -13.3036      1.00000
     63     -13.2714      1.00000
     64     -13.2236      1.00000
     65     -12.6532      1.00000
     66     -12.6090      1.00000
     67     -12.5907      1.00000
     68     -12.5814      1.00000
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     72     -11.7634      1.00000
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     80     -11.5420      1.00000
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     84     -11.3301      1.00000
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     89     -10.8070      1.00000
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    256       0.0595      0.00000
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    286       2.0006      0.00000
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    288       2.0861      0.00000
    289       2.1096      0.00000
    290       2.1283      0.00000
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    297       2.4439      0.00000
    298       2.4612      0.00000
    299       2.5058      0.00000
    300       2.5318      0.00000

 k-point     3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
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      2     -25.9867      1.00000
      3     -25.9068      1.00000
      4     -25.9020      1.00000
      5     -25.8672      1.00000
      6     -25.8659      1.00000
      7     -25.8519      1.00000
      8     -25.8336      1.00000
      9     -25.8266      1.00000
     10     -25.8226      1.00000
     11     -25.7989      1.00000
     12     -25.7833      1.00000
     13     -23.8232      1.00000
     14     -23.7655      1.00000
     15     -23.7315      1.00000
     16     -23.6934      1.00000
     17     -23.6631      1.00000
     18     -23.6599      1.00000
     19     -23.6191      1.00000
     20     -23.6178      1.00000
     21     -23.6131      1.00000
     22     -23.6093      1.00000
     23     -23.5961      1.00000
     24     -23.5741      1.00000
     25     -21.9295      1.00000
     26     -21.8532      1.00000
     27     -20.7351      1.00000
     28     -20.3816      1.00000
     29     -20.3669      1.00000
     30     -20.3303      1.00000
     31     -20.2873      1.00000
     32     -20.2816      1.00000
     33     -20.2700      1.00000
     34     -18.0619      1.00000
     35     -18.0470      1.00000
     36     -18.0074      1.00000
     37     -17.9604      1.00000
     38     -17.9521      1.00000
     39     -17.9462      1.00000
     40     -17.4672      1.00000
     41     -17.4511      1.00000
     42     -17.4137      1.00000
     43     -17.3728      1.00000
     44     -17.3680      1.00000
     45     -17.3535      1.00000
     46     -15.3558      1.00000
     47     -15.3324      1.00000
     48     -15.2887      1.00000
     49     -15.2683      1.00000
     50     -15.2489      1.00000
     51     -15.2311      1.00000
     52     -15.1476      1.00000
     53     -13.9584      1.00000
     54     -13.9427      1.00000
     55     -13.9097      1.00000
     56     -13.8665      1.00000
     57     -13.8583      1.00000
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     59     -13.4562      1.00000
     60     -13.3996      1.00000
     61     -13.3291      1.00000
     62     -13.2976      1.00000
     63     -13.2729      1.00000
     64     -13.2241      1.00000
     65     -12.6452      1.00000
     66     -12.6260      1.00000
     67     -12.5920      1.00000
     68     -12.5614      1.00000
     69     -12.5408      1.00000
     70     -12.5238      1.00000
     71     -11.8308      1.00000
     72     -11.7786      1.00000
     73     -11.7374      1.00000
     74     -11.7037      1.00000
     75     -11.6804      1.00000
     76     -11.6540      1.00000
     77     -11.6383      1.00000
     78     -11.5923      1.00000
     79     -11.5825      1.00000
     80     -11.5640      1.00000
     81     -11.5360      1.00000
     82     -11.4381      1.00000
     83     -11.4193      1.00000
     84     -11.3250      1.00000
     85     -11.2765      1.00000
     86     -11.2617      1.00000
     87     -11.1816      1.00000
     88     -11.0884      1.00000
     89     -10.7888      1.00000
     90     -10.7675      1.00000
     91     -10.7086      1.00000
     92     -10.7041      1.00000
     93     -10.6891      1.00000
     94     -10.6759      1.00000
     95     -10.1938      1.00000
     96     -10.1254      1.00000
     97     -10.0860      1.00000
     98     -10.0750      1.00000
     99     -10.0482      1.00000
    100     -10.0339      1.00000
    101      -9.9992      1.00000
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    198      -6.1550      1.00000
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    202      -5.9980      1.00000
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    206      -5.7819      1.00000
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    214      -5.5887      1.00000
    215      -5.5684      1.00000
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    219      -5.4636      1.00000
    220      -5.4435      1.00000
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    223      -5.3429      1.00000
    224      -5.3332      1.00000
    225      -5.3261      1.00000
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    228      -5.2932      1.00000
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    230      -5.2516      1.00000
    231      -5.2406      1.00000
    232      -5.0688      1.00000
    233      -4.7386      1.00000
    234      -4.3315      1.00000
    235      -4.3115      1.00000
    236      -4.2673      1.00000
    237      -3.9254      1.00000
    238      -3.8463      0.00000
    239      -3.5495      0.00000
    240      -3.1422      0.00000
    241      -2.9529      0.00000
    242      -2.8008      0.00000
    243      -1.6506      0.00000
    244      -1.6295      0.00000
    245      -1.6008      0.00000
    246      -1.5864      0.00000
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    249      -0.1933      0.00000
    250      -0.1788      0.00000
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    252      -0.1338      0.00000
    253      -0.0942      0.00000
    254      -0.0868      0.00000
    255      -0.0795      0.00000
    256       0.0573      0.00000
    257       0.1188      0.00000
    258       0.1718      0.00000
    259       0.1876      0.00000
    260       0.2489      0.00000
    261       0.2807      0.00000
    262       0.3231      0.00000
    263       0.7624      0.00000
    264       0.8646      0.00000
    265       0.9126      0.00000
    266       0.9961      0.00000
    267       1.1616      0.00000
    268       1.2374      0.00000
    269       1.2940      0.00000
    270       1.3396      0.00000
    271       1.4542      0.00000
    272       1.5440      0.00000
    273       1.5807      0.00000
    274       1.6217      0.00000
    275       1.6522      0.00000
    276       1.7189      0.00000
    277       1.7902      0.00000
    278       1.8089      0.00000
    279       1.8353      0.00000
    280       1.8747      0.00000
    281       1.9002      0.00000
    282       1.9399      0.00000
    283       1.9473      0.00000
    284       1.9665      0.00000
    285       1.9844      0.00000
    286       1.9995      0.00000
    287       2.0352      0.00000
    288       2.0574      0.00000
    289       2.1020      0.00000
    290       2.1042      0.00000
    291       2.1323      0.00000
    292       2.2041      0.00000
    293       2.2351      0.00000
    294       2.3018      0.00000
    295       2.3513      0.00000
    296       2.3783      0.00000
    297       2.4401      0.00000
    298       2.4748      0.00000
    299       2.5265      0.00000
    300       2.5787      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -26.0202      1.00000
      2     -25.9867      1.00000
      3     -25.9068      1.00000
      4     -25.9020      1.00000
      5     -25.8672      1.00000
      6     -25.8659      1.00000
      7     -25.8519      1.00000
      8     -25.8336      1.00000
      9     -25.8266      1.00000
     10     -25.8226      1.00000
     11     -25.7989      1.00000
     12     -25.7833      1.00000
     13     -23.8232      1.00000
     14     -23.7655      1.00000
     15     -23.7315      1.00000
     16     -23.6934      1.00000
     17     -23.6631      1.00000
     18     -23.6599      1.00000
     19     -23.6191      1.00000
     20     -23.6178      1.00000
     21     -23.6131      1.00000
     22     -23.6093      1.00000
     23     -23.5961      1.00000
     24     -23.5741      1.00000
     25     -21.9295      1.00000
     26     -21.8532      1.00000
     27     -20.7351      1.00000
     28     -20.3816      1.00000
     29     -20.3669      1.00000
     30     -20.3303      1.00000
     31     -20.2873      1.00000
     32     -20.2816      1.00000
     33     -20.2700      1.00000
     34     -18.0617      1.00000
     35     -18.0469      1.00000
     36     -18.0078      1.00000
     37     -17.9604      1.00000
     38     -17.9523      1.00000
     39     -17.9459      1.00000
     40     -17.4672      1.00000
     41     -17.4511      1.00000
     42     -17.4137      1.00000
     43     -17.3728      1.00000
     44     -17.3680      1.00000
     45     -17.3535      1.00000
     46     -15.3545      1.00000
     47     -15.3270      1.00000
     48     -15.3027      1.00000
     49     -15.2617      1.00000
     50     -15.2518      1.00000
     51     -15.2273      1.00000
     52     -15.1476      1.00000
     53     -13.9583      1.00000
     54     -13.9429      1.00000
     55     -13.9098      1.00000
     56     -13.8666      1.00000
     57     -13.8587      1.00000
     58     -13.8479      1.00000
     59     -13.4605      1.00000
     60     -13.3942      1.00000
     61     -13.3281      1.00000
     62     -13.3017      1.00000
     63     -13.2757      1.00000
     64     -13.2191      1.00000
     65     -12.6471      1.00000
     66     -12.6173      1.00000
     67     -12.6020      1.00000
     68     -12.5592      1.00000
     69     -12.5428      1.00000
     70     -12.5213      1.00000
     71     -11.8390      1.00000
     72     -11.7619      1.00000
     73     -11.7414      1.00000
     74     -11.7042      1.00000
     75     -11.6884      1.00000
     76     -11.6601      1.00000
     77     -11.6266      1.00000
     78     -11.5980      1.00000
     79     -11.5807      1.00000
     80     -11.5554      1.00000
     81     -11.5369      1.00000
     82     -11.4445      1.00000
     83     -11.4223      1.00000
     84     -11.3234      1.00000
     85     -11.2749      1.00000
     86     -11.2568      1.00000
     87     -11.1856      1.00000
     88     -11.0885      1.00000
     89     -10.7890      1.00000
     90     -10.7670      1.00000
     91     -10.7078      1.00000
     92     -10.7030      1.00000
     93     -10.6942      1.00000
     94     -10.6736      1.00000
     95     -10.1936      1.00000
     96     -10.1222      1.00000
     97     -10.0850      1.00000
     98     -10.0762      1.00000
     99     -10.0605      1.00000
    100     -10.0190      1.00000
    101     -10.0083      1.00000
    102      -9.9876      1.00000
    103      -9.9638      1.00000
    104      -9.9505      1.00000
    105      -9.9039      1.00000
    106      -9.8952      1.00000
    107      -9.8572      1.00000
    108      -9.8196      1.00000
    109      -9.8095      1.00000
    110      -9.7968      1.00000
    111      -9.7706      1.00000
    112      -9.7610      1.00000
    113      -9.7530      1.00000
    114      -9.7432      1.00000
    115      -9.7315      1.00000
    116      -9.7266      1.00000
    117      -9.7060      1.00000
    118      -9.7017      1.00000
    119      -9.6763      1.00000
    120      -9.6730      1.00000
    121      -9.6655      1.00000
    122      -9.6327      1.00000
    123      -9.5333      1.00000
    124      -9.4893      1.00000
    125      -9.3159      1.00000
    126      -9.2961      1.00000
    127      -9.2510      1.00000
    128      -9.2027      1.00000
    129      -9.1751      1.00000
    130      -9.1572      1.00000
    131      -9.1423      1.00000
    132      -9.1275      1.00000
    133      -9.1040      1.00000
    134      -9.0908      1.00000
    135      -9.0792      1.00000
    136      -9.0715      1.00000
    137      -9.0528      1.00000
    138      -9.0364      1.00000
    139      -9.0289      1.00000
    140      -8.9939      1.00000
    141      -8.9779      1.00000
    142      -8.9402      1.00000
    143      -8.7668      1.00000
    144      -8.7458      1.00000
    145      -8.7103      1.00000
    146      -8.6926      1.00000
    147      -8.6743      1.00000
    148      -8.6428      1.00000
    149      -8.4611      1.00000
    150      -8.4453      1.00000
    151      -8.4257      1.00000
    152      -8.4014      1.00000
    153      -8.3701      1.00000
    154      -8.3532      1.00000
    155      -8.3323      1.00000
    156      -8.2186      1.00000
    157      -8.1972      1.00000
    158      -8.1799      1.00000
    159      -8.1608      1.00000
    160      -8.1163      1.00000
    161      -8.0708      1.00000
    162      -7.9703      1.00000
    163      -7.9089      1.00000
    164      -7.8810      1.00000
    165      -7.8586      1.00000
    166      -7.7946      1.00000
    167      -7.7745      1.00000
    168      -7.7623      1.00000
    169      -7.6712      1.00000
    170      -7.6192      1.00000
    171      -7.6018      1.00000
    172      -7.5843      1.00000
    173      -7.5693      1.00000
    174      -7.5565      1.00000
    175      -7.5078      1.00000
    176      -7.4165      1.00000
    177      -7.1789      1.00000
    178      -7.1694      1.00000
    179      -7.1090      1.00000
    180      -7.0864      1.00000
    181      -7.0608      1.00000
    182      -7.0145      1.00000
    183      -6.9994      1.00000
    184      -6.9869      1.00000
    185      -6.8539      1.00000
    186      -6.7534      1.00000
    187      -6.7026      1.00000
    188      -6.5962      1.00000
    189      -6.5805      1.00000
    190      -6.4931      1.00000
    191      -6.4785      1.00000
    192      -6.3940      1.00000
    193      -6.3512      1.00000
    194      -6.3084      1.00000
    195      -6.2726      1.00000
    196      -6.2566      1.00000
    197      -6.1654      1.00000
    198      -6.1556      1.00000
    199      -6.1109      1.00000
    200      -6.0970      1.00000
    201      -6.0947      1.00000
    202      -5.9983      1.00000
    203      -5.9169      1.00000
    204      -5.8688      1.00000
    205      -5.8227      1.00000
    206      -5.7789      1.00000
    207      -5.7626      1.00000
    208      -5.7369      1.00000
    209      -5.7168      1.00000
    210      -5.7023      1.00000
    211      -5.6786      1.00000
    212      -5.6389      1.00000
    213      -5.6267      1.00000
    214      -5.5860      1.00000
    215      -5.5619      1.00000
    216      -5.5299      1.00000
    217      -5.5190      1.00000
    218      -5.4892      1.00000
    219      -5.4578      1.00000
    220      -5.4395      1.00000
    221      -5.4154      1.00000
    222      -5.3659      1.00000
    223      -5.3460      1.00000
    224      -5.3351      1.00000
    225      -5.3292      1.00000
    226      -5.3135      1.00000
    227      -5.3072      1.00000
    228      -5.2937      1.00000
    229      -5.2561      1.00000
    230      -5.2514      1.00000
    231      -5.2408      1.00000
    232      -5.0690      1.00000
    233      -4.7382      1.00000
    234      -4.3314      1.00000
    235      -4.3115      1.00000
    236      -4.2673      1.00000
    237      -3.9253      1.00000
    238      -3.8463      0.00000
    239      -3.5495      0.00000
    240      -3.1422      0.00000
    241      -2.9528      0.00000
    242      -2.8008      0.00000
    243      -1.6507      0.00000
    244      -1.6204      0.00000
    245      -1.6105      0.00000
    246      -1.5902      0.00000
    247      -1.5497      0.00000
    248      -1.5178      0.00000
    249      -0.1930      0.00000
    250      -0.1789      0.00000
    251      -0.1535      0.00000
    252      -0.1337      0.00000
    253      -0.0946      0.00000
    254      -0.0865      0.00000
    255      -0.0795      0.00000
    256       0.0558      0.00000
    257       0.1297      0.00000
    258       0.1696      0.00000
    259       0.1743      0.00000
    260       0.2556      0.00000
    261       0.2774      0.00000
    262       0.3280      0.00000
    263       0.7493      0.00000
    264       0.8796      0.00000
    265       0.9012      0.00000
    266       1.0021      0.00000
    267       1.1520      0.00000
    268       1.2460      0.00000
    269       1.3087      0.00000
    270       1.3513      0.00000
    271       1.4670      0.00000
    272       1.5316      0.00000
    273       1.5439      0.00000
    274       1.6216      0.00000
    275       1.6595      0.00000
    276       1.7237      0.00000
    277       1.7841      0.00000
    278       1.8016      0.00000
    279       1.8473      0.00000
    280       1.8668      0.00000
    281       1.8992      0.00000
    282       1.9092      0.00000
    283       1.9524      0.00000
    284       1.9779      0.00000
    285       1.9965      0.00000
    286       2.0115      0.00000
    287       2.0295      0.00000
    288       2.0528      0.00000
    289       2.0893      0.00000
    290       2.1260      0.00000
    291       2.1488      0.00000
    292       2.1965      0.00000
    293       2.2086      0.00000
    294       2.2938      0.00000
    295       2.3612      0.00000
    296       2.3917      0.00000
    297       2.4355      0.00000
    298       2.4744      0.00000
    299       2.5207      0.00000
    300       2.5510      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
-14.110   0.006  -0.000  -0.005   0.001 -14.236   0.006  -0.000
  0.006 -14.103   0.002  -0.003   0.005   0.006 -14.229   0.002
 -0.000   0.002 -14.111   0.004   0.001  -0.000   0.002 -14.237
 -0.005  -0.003   0.004 -14.108   0.005  -0.005  -0.002   0.004
  0.001   0.005   0.001   0.005 -14.101   0.001   0.005   0.001
-14.236   0.006  -0.000  -0.005   0.001 -14.301   0.006  -0.000
  0.006 -14.229   0.002  -0.002   0.005   0.006 -14.294   0.002
 -0.000   0.002 -14.237   0.004   0.001  -0.000   0.002 -14.301
 -0.005  -0.002   0.004 -14.234   0.005  -0.005  -0.002   0.003
  0.001   0.005   0.001   0.005 -14.227   0.001   0.004   0.001
  0.000   0.000   0.000  -0.001   0.001   0.000   0.000   0.000
  0.000   0.000   0.000  -0.001   0.002   0.000   0.000   0.000
  0.000   0.006   0.004  -0.000   0.006   0.000   0.005   0.003
 -0.000  -0.003   0.005  -0.000  -0.003  -0.000  -0.003   0.004
 -0.003  -0.000  -0.000   0.001   0.000  -0.003  -0.000  -0.000
  0.000   0.006   0.004  -0.000   0.006   0.000   0.005   0.003
 -0.000  -0.003   0.005  -0.000  -0.002  -0.000  -0.003   0.005
 -0.004  -0.000  -0.000   0.001   0.000  -0.004  -0.000  -0.000
 pseudopotential strength for first ion, spin component:           2
-14.104   0.004   0.000  -0.008   0.001 -14.230   0.004   0.000
  0.004 -14.098   0.002  -0.001   0.004   0.004 -14.224   0.002
  0.000   0.002 -14.107   0.003   0.000   0.000   0.002 -14.233
 -0.008  -0.001   0.003 -14.103   0.006  -0.007  -0.001   0.003
  0.001   0.004   0.000   0.006 -14.096   0.001   0.004   0.000
-14.230   0.004   0.000  -0.007   0.001 -14.295   0.004   0.000
  0.004 -14.224   0.002  -0.001   0.004   0.004 -14.290   0.002
  0.000   0.002 -14.233   0.003   0.000   0.000   0.002 -14.298
 -0.007  -0.001   0.003 -14.229   0.005  -0.007  -0.001   0.003
  0.001   0.004   0.000   0.005 -14.223   0.001   0.004   0.000
  0.000   0.001   0.000  -0.000   0.001   0.000   0.000   0.000
  0.000   0.001   0.001  -0.000   0.002   0.000   0.001   0.000
  0.000   0.006   0.004  -0.000   0.006   0.000   0.005   0.003
 -0.000  -0.003   0.005  -0.000  -0.003  -0.000  -0.003   0.004
 -0.003  -0.000  -0.000   0.001   0.000  -0.003  -0.000  -0.000
  0.000   0.006   0.004  -0.000   0.006   0.000   0.005   0.003
 -0.000  -0.003   0.005  -0.000  -0.002  -0.000  -0.003   0.005
 -0.004  -0.000  -0.000   0.001   0.000  -0.004  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  3.281  -0.033  -0.107  -0.882   0.143  -1.291   0.032   0.103   0.864  -0.138  -0.015  -0.002   0.027  -0.031   0.347  -0.006
 -0.033   5.108   1.014  -0.112  -0.051   0.032  -3.038  -0.980   0.102   0.040   0.221  -0.063   0.698   0.390  -0.033  -0.139
 -0.107   1.014   3.366   0.111  -0.088   0.103  -0.980  -1.363  -0.107   0.093   0.117  -0.037   0.325   0.231  -0.064  -0.062
 -0.882  -0.112   0.111   4.875   0.080   0.864   0.102  -0.107  -2.851  -0.077  -0.062   0.012  -0.031  -0.077  -0.884   0.006
  0.143  -0.051  -0.088   0.080   5.292  -0.138   0.040   0.093  -0.077  -3.244  -0.114   0.001   0.528  -0.795   0.011  -0.098
 -1.291   0.032   0.103   0.864  -0.138   1.302  -0.031  -0.099  -0.844   0.133   0.016   0.001  -0.025   0.030  -0.328   0.006
  0.032  -3.038  -0.980   0.102   0.040  -0.031   2.970   0.944  -0.093  -0.030  -0.218   0.069  -0.673  -0.369   0.031   0.155
  0.103  -0.980  -1.363  -0.107   0.093  -0.099   0.944   1.361   0.103  -0.097  -0.115   0.040  -0.315  -0.224   0.062   0.070
  0.864   0.102  -0.107  -2.851  -0.077  -0.844  -0.093   0.103   2.826   0.074   0.061  -0.015   0.029   0.075   0.846  -0.006
 -0.138   0.040   0.093  -0.077  -3.244   0.133  -0.030  -0.097   0.074   3.197   0.117  -0.009  -0.512   0.763  -0.010   0.113
 -0.015   0.221   0.117  -0.062  -0.114   0.016  -0.218  -0.115   0.061   0.117   2.715  -0.823   0.004  -0.021   0.005   0.008
 -0.002  -0.063  -0.037   0.012   0.001   0.001   0.069   0.040  -0.015  -0.009  -0.823   0.279   0.019   0.001  -0.001  -0.006
  0.027   0.698   0.325  -0.031   0.528  -0.025  -0.673  -0.315   0.029  -0.512   0.004   0.019   0.405  -0.026   0.003  -0.097
 -0.031   0.390   0.231  -0.077  -0.795   0.030  -0.369  -0.224   0.075   0.763  -0.021   0.001  -0.026   0.398   0.008   0.007
  0.347  -0.033  -0.064  -0.884   0.011  -0.328   0.031   0.062   0.846  -0.010   0.005  -0.001   0.003   0.008   0.437  -0.000
 -0.006  -0.139  -0.062   0.006  -0.098   0.006   0.155   0.070  -0.006   0.113   0.008  -0.006  -0.097   0.007  -0.000   0.027
  0.005  -0.094  -0.041   0.015   0.165  -0.006   0.097   0.047  -0.017  -0.181   0.004  -0.000   0.007  -0.094  -0.002  -0.002
 -0.086   0.005   0.013   0.191  -0.002   0.090  -0.006  -0.014  -0.206   0.002  -0.001   0.000  -0.000  -0.002  -0.103  -0.000
 total augmentation occupancy for first ion, spin component:           2
  0.036  -0.025   0.011  -0.035  -0.003  -0.028   0.020  -0.009   0.029   0.003  -0.009  -0.000  -0.006   0.001   0.001   0.001
 -0.025   0.016  -0.001   0.026  -0.010   0.020  -0.010   0.002  -0.022   0.008   0.007  -0.000   0.003   0.002  -0.003  -0.000
  0.011  -0.001   0.008  -0.011  -0.010  -0.009   0.002  -0.005   0.009   0.009  -0.003   0.000  -0.003   0.001  -0.001   0.000
 -0.035   0.026  -0.011   0.031   0.003   0.029  -0.022   0.009  -0.024  -0.003   0.005   0.000   0.005  -0.002   0.001  -0.000
 -0.003  -0.010  -0.010   0.003   0.008   0.003   0.008   0.009  -0.003  -0.004  -0.002  -0.001  -0.001  -0.000   0.002  -0.000
 -0.028   0.020  -0.009   0.029   0.003   0.021  -0.016   0.007  -0.024  -0.003   0.008  -0.000   0.006  -0.001  -0.001  -0.001
  0.020  -0.010   0.002  -0.022   0.008  -0.016   0.005  -0.002   0.019  -0.007  -0.006   0.001  -0.002  -0.002   0.002   0.000
 -0.009   0.002  -0.005   0.009   0.009   0.007  -0.002   0.003  -0.007  -0.008   0.002  -0.000   0.003  -0.001   0.001  -0.000
  0.029  -0.022   0.009  -0.024  -0.003  -0.024   0.019  -0.007   0.019   0.003  -0.005  -0.000  -0.004   0.002  -0.000   0.000
  0.003   0.008   0.009  -0.003  -0.004  -0.003  -0.007  -0.008   0.003   0.001   0.003   0.000   0.001   0.000  -0.002   0.000
 -0.009   0.007  -0.003   0.005  -0.002   0.008  -0.006   0.002  -0.005   0.003  -0.002   0.000  -0.001  -0.001   0.001  -0.000
 -0.000  -0.000   0.000   0.000  -0.001  -0.000   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.006   0.003  -0.003   0.005  -0.001   0.006  -0.002   0.003  -0.004   0.001  -0.001  -0.000  -0.000  -0.000   0.001  -0.000
  0.001   0.002   0.001  -0.002  -0.000  -0.001  -0.002  -0.001   0.002   0.000  -0.001   0.000  -0.000  -0.001   0.000   0.000
  0.001  -0.003  -0.001   0.001   0.002  -0.001   0.002   0.001  -0.000  -0.002   0.001  -0.000   0.001   0.000  -0.000  -0.000
  0.001  -0.000   0.000  -0.000  -0.000  -0.001   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -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        0.421   0.455   9.898  10.773
  2        0.434   0.489   9.904  10.828
  3        0.421   0.456   9.898  10.775
  4        0.428   0.467   9.898  10.793
  5        0.424   0.460   9.897  10.781
  6        0.430   0.473   9.900  10.803
  7        0.426   0.621   8.193   9.241
  8        0.347   0.425   8.190   8.961
  9        0.641   0.047   0.000   0.688
 10        0.641   0.047   0.000   0.689
 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        0.641   0.047   0.000   0.689
 17        0.642   0.048   0.000   0.689
 18        0.641   0.047   0.000   0.688
 19        0.642   0.047   0.000   0.689
 20        0.642   0.047   0.000   0.689
 21        0.642   0.047   0.000   0.689
 22        0.641   0.047   0.000   0.688
 23        0.642   0.047   0.000   0.689
 24        0.641   0.047   0.000   0.689
 25        0.641   0.047   0.000   0.689
 26        0.641   0.047   0.000   0.688
 27        0.642   0.047   0.000   0.689
 28        0.641   0.047   0.000   0.689
 29        0.641   0.047   0.000   0.688
 30        0.642   0.047   0.000   0.689
 31        0.642   0.047   0.000   0.689
 32        0.641   0.047   0.000   0.689
 33        0.635   0.047   0.000   0.681
 34        0.641   0.043   0.000   0.685
 35        0.641   0.043   0.000   0.685
 36        0.641   0.043   0.000   0.684
 37        0.871   1.767   0.000   2.637
 38        0.872   1.768   0.000   2.640
 39        0.872   1.770   0.000   2.642
 40        0.872   1.770   0.000   2.641
 41        0.871   1.770   0.000   2.641
 42        0.872   1.771   0.000   2.643
 43        0.871   1.766   0.000   2.637
 44        0.872   1.768   0.000   2.639
 45        0.872   1.768   0.000   2.641
 46        0.870   1.766   0.000   2.636
 47        0.871   1.768   0.000   2.640
 48        0.872   1.769   0.000   2.641
 49        0.871   1.769   0.000   2.640
 50        0.871   1.767   0.000   2.638
 51        0.872   1.770   0.000   2.642
 52        0.872   1.769   0.000   2.641
 53        0.872   1.769   0.000   2.640
 54        0.871   1.769   0.000   2.640
 55        0.872   1.770   0.000   2.642
 56        0.870   1.765   0.000   2.635
 57        0.871   1.766   0.000   2.637
 58        0.871   1.769   0.000   2.641
 59        0.872   1.771   0.000   2.643
 60        0.872   1.769   0.000   2.641
 61        0.863   1.691   0.000   2.554
 62        0.866   1.767   0.000   2.633
 63        0.862   1.692   0.000   2.554
 64        0.867   1.771   0.000   2.638
 65        0.862   1.693   0.000   2.555
 66        0.868   1.772   0.000   2.639
 67        0.863   1.690   0.000   2.553
 68        0.866   1.767   0.000   2.632
 69        0.861   1.687   0.000   2.548
 70        0.866   1.763   0.000   2.629
 71        0.862   1.690   0.000   2.552
 72        0.867   1.769   0.000   2.636
 73        0.861   1.691   0.000   2.552
 74        0.866   1.766   0.000   2.633
 75        0.863   1.692   0.000   2.555
 76        0.867   1.772   0.000   2.639
 77        0.862   1.691   0.000   2.553
 78        0.866   1.770   0.000   2.636
 79        0.861   1.689   0.000   2.550
 80        0.866   1.767   0.000   2.633
 81        0.861   1.692   0.000   2.553
 82        0.866   1.765   0.000   2.631
 83        0.863   1.692   0.000   2.555
 84        0.867   1.772   0.000   2.640
 85        0.841   1.808   0.000   2.649
 86        1.555   3.443   0.000   4.999
 87        1.548   3.457   0.000   5.004
 88        1.576   3.526   0.000   5.102
 89        1.570   3.571   0.000   5.140
 90        1.566   3.576   0.000   5.142
 91        1.567   3.575   0.000   5.142
 92        1.567   3.575   0.000   5.142
 93        1.566   3.577   0.000   5.143
 94        1.576   3.526   0.000   5.102
 95        1.569   3.572   0.000   5.141
 96        1.566   3.586   0.000   5.152
 97        1.571   3.548   0.000   5.119
 98        1.567   3.574   0.000   5.141
 99        1.567   3.574   0.000   5.140
100        1.567   3.563   0.000   5.131
101        1.568   3.572   0.000   5.140
102        1.567   3.573   0.000   5.140
103        1.567   3.577   0.000   5.144
104        1.567   3.575   0.000   5.142
105        1.567   3.572   0.000   5.139
106        1.566   3.563   0.000   5.129
107        1.568   3.572   0.000   5.141
108        1.567   3.576   0.000   5.143
109        1.570   3.556   0.000   5.126
110        1.566   3.576   0.000   5.142
111        1.567   3.577   0.000   5.143
112        1.604   3.217   0.000   4.821
------------------------------------------------
tot      106.121 186.668  75.777 368.566
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.001  -0.001   0.005   0.003
  2       -0.000   0.003   0.006   0.008
  3       -0.001  -0.001   0.005   0.003
  4       -0.000   0.000   0.004   0.005
  5       -0.000   0.001   0.004   0.005
  6       -0.000   0.000   0.004   0.004
  7       -0.002   0.005   0.861   0.865
  8        0.004   0.034   1.506   1.544
  9        0.000   0.000   0.000   0.000
 10        0.000   0.000   0.000   0.000
 11        0.000   0.000   0.000   0.000
 12        0.000   0.000   0.000   0.000
 13        0.000   0.000   0.000   0.000
 14        0.000   0.000   0.000   0.000
 15        0.000   0.000   0.000   0.000
 16        0.000   0.000   0.000   0.000
 17       -0.000   0.000   0.000  -0.000
 18        0.000   0.000   0.000   0.000
 19        0.000   0.000   0.000   0.000
 20        0.000   0.000   0.000   0.000
 21        0.000   0.000   0.000   0.000
 22        0.000  -0.000   0.000   0.000
 23        0.000   0.000   0.000   0.000
 24        0.000   0.000   0.000   0.000
 25        0.000   0.000   0.000   0.000
 26        0.000   0.000   0.000   0.000
 27       -0.000   0.000   0.000  -0.000
 28        0.000  -0.000   0.000   0.000
 29        0.000  -0.000   0.000   0.000
 30        0.000   0.000   0.000   0.000
 31        0.000   0.000   0.000   0.000
 32        0.000   0.000   0.000   0.000
 33        0.000  -0.000   0.000   0.000
 34        0.000   0.000   0.000   0.000
 35        0.000   0.000   0.000   0.000
 36       -0.000   0.000   0.000  -0.000
 37        0.000   0.000   0.000   0.001
 38        0.000   0.001   0.000   0.001
 39       -0.000   0.000   0.000   0.000
 40       -0.000   0.000   0.000   0.000
 41       -0.000   0.000   0.000   0.000
 42       -0.000   0.000   0.000   0.000
 43        0.000   0.001   0.000   0.001
 44        0.000   0.001   0.000   0.001
 45       -0.000  -0.000   0.000  -0.000
 46        0.000   0.001   0.000   0.001
 47       -0.000  -0.000   0.000  -0.000
 48       -0.000  -0.000   0.000  -0.000
 49        0.000  -0.000   0.000  -0.000
 50        0.000   0.000   0.000   0.000
 51       -0.000   0.000   0.000   0.000
 52       -0.000   0.000   0.000   0.000
 53        0.000   0.000   0.000   0.000
 54        0.000   0.000   0.000   0.000
 55       -0.000  -0.000   0.000  -0.000
 56        0.000  -0.000   0.000   0.000
 57        0.000   0.000   0.000   0.001
 58        0.000  -0.000   0.000  -0.000
 59       -0.000   0.000   0.000   0.000
 60       -0.000   0.000   0.000   0.000
 61       -0.001  -0.002   0.000  -0.002
 62        0.001   0.004   0.000   0.005
 63       -0.000  -0.000   0.000  -0.000
 64        0.000   0.001   0.000   0.001
 65       -0.000  -0.000   0.000  -0.000
 66        0.000   0.001   0.000   0.001
 67       -0.001  -0.002   0.000  -0.003
 68        0.001   0.004   0.000   0.005
 69        0.000   0.000   0.000   0.001
 70       -0.000  -0.002   0.000  -0.002
 71       -0.000  -0.000   0.000  -0.000
 72        0.000   0.001   0.000   0.001
 73       -0.000  -0.002   0.000  -0.003
 74        0.001   0.004   0.000   0.004
 75       -0.000  -0.000   0.000  -0.000
 76        0.000   0.000   0.000   0.000
 77       -0.000  -0.000   0.000  -0.000
 78        0.000   0.000   0.000   0.000
 79       -0.000  -0.002   0.000  -0.002
 80        0.001   0.004   0.000   0.004
 81       -0.001  -0.004   0.000  -0.004
 82        0.002   0.007   0.000   0.009
 83       -0.000  -0.000   0.000  -0.000
 84        0.000   0.000   0.000   0.001
 85       -0.000   0.000   0.000   0.000
 86        0.007   0.122   0.000   0.130
 87        0.006   0.101   0.000   0.107
 88        0.002   0.060   0.000   0.062
 89        0.000   0.011   0.000   0.011
 90        0.000   0.004   0.000   0.004
 91        0.000   0.002   0.000   0.002
 92        0.000   0.002   0.000   0.002
 93        0.000   0.004   0.000   0.004
 94        0.002   0.061   0.000   0.063
 95        0.000   0.010   0.000   0.010
 96        0.000   0.002   0.000   0.002
 97       -0.000  -0.013   0.000  -0.013
 98        0.000   0.004   0.000   0.004
 99        0.000   0.004   0.000   0.004
100        0.003   0.057   0.000   0.060
101        0.000   0.001   0.000   0.001
102        0.000   0.001   0.000   0.001
103        0.000   0.002   0.000   0.002
104        0.000   0.002   0.000   0.002
105        0.000   0.001   0.000   0.001
106        0.002   0.055   0.000   0.057
107        0.000   0.002   0.000   0.002
108        0.000   0.002   0.000   0.002
109        0.005   0.098   0.000   0.103
110        0.000   0.002   0.000   0.002
111        0.000   0.002   0.000   0.002
112        0.007   0.586   0.000   0.593
------------------------------------------------
tot        0.041   1.241   2.395   3.677
 
    FORLOC:  cpu time    0.1235: real time    0.1235
    FORNL :  cpu time   22.3743: real time   22.3775
    STRESS:  cpu time   29.4000: real time   29.4046
    FORCOR:  cpu time    0.6688: real time    0.6690
    OFIELD:  cpu time    0.0016: real time    0.0016

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -5.68561

 E6    (eV) :    -3.8813
 E8    (eV) :    -1.8043
 % E8        : 31.73
    FORVDW:  cpu time    0.5012: real time    0.5013

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   282.77626   282.77626   282.77626
  Ewald   10573.38477 11611.41830 11174.40068   206.78895   781.54545  -797.67095
  Hartree 20033.42939 20969.48924 20451.28159   266.56117   746.41249  -914.67674
  E(xc)   -2173.92473 -2173.58019 -2172.68222    -0.45078     0.09754     0.83424
  Local  -35813.51070-37772.13311-36806.09771  -477.66076 -1528.29207  1736.81968
  n-local -1110.70318 -1110.43556 -1111.10175     1.20612    -1.87649     0.14003
  augment   758.61377   752.22279   749.49342    -1.41462     1.96327    -5.75210
  Kinetic  7450.89490  7440.95584  7430.54891     4.62046     1.10104   -21.34399
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -3.30908    -3.39775    -3.37755    -0.06475    -0.05436     0.07713
  -------------------------------------------------------------------------------------
  Total      -2.34859    -2.68418    -4.75836    -0.41422     0.89687    -1.57270
  in kB      -0.85842    -0.98108    -1.73920    -0.15140     0.32781    -0.57483
  external pressure =       -1.19 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
 -----------------------------------------------------------------------------------------------
   -.567E+02 0.751E+03 -.215E+03   0.567E+02 -.750E+03 0.214E+03   -.142E-01 -.199E+01 0.103E+01
   -.154E+02 -.274E+00 0.805E+03   0.150E+02 0.398E+00 -.801E+03   0.368E+00 -.125E+00 -.333E+01
   -.681E+03 -.333E+03 -.203E+03   0.679E+03 0.332E+03 0.202E+03   0.190E+01 0.103E+01 0.965E+00
   -.303E+02 -.652E+03 0.204E+03   0.305E+02 0.650E+03 -.204E+03   -.247E+00 0.197E+01 -.404E+00
   0.547E+03 0.343E+03 0.224E+03   -.545E+03 -.342E+03 -.224E+03   -.172E+01 -.737E+00 -.474E+00
   -.262E+02 -.860E+01 -.680E+03   0.264E+02 0.843E+01 0.678E+03   -.204E+00 0.175E+00 0.181E+01
   0.557E+03 -.330E+03 -.148E+03   -.556E+03 0.329E+03 0.146E+03   -.183E+01 0.101E+01 0.195E+01
   -.608E+03 0.242E+03 0.127E+03   0.602E+03 -.243E+03 -.128E+03   0.533E+01 0.378E+00 0.628E+00
   0.559E+02 -.728E+02 0.740E+01   -.563E+02 0.784E+02 -.932E+01   0.360E+00 -.556E+01 0.192E+01
   -.422E+02 0.866E+02 0.125E+01   0.469E+02 -.898E+02 -.293E+01   -.472E+01 0.314E+01 0.167E+01
   0.449E+02 0.256E+02 0.779E+02   -.496E+02 -.283E+02 -.802E+02   0.469E+01 0.273E+01 0.234E+01
   -.471E+02 -.280E+02 -.739E+02   0.474E+02 0.282E+02 0.798E+02   -.261E+00 -.200E+00 -.589E+01
   0.356E+00 0.552E+02 -.739E+02   -.445E+00 -.555E+02 0.798E+02   0.901E-01 0.315E+00 -.589E+01
   -.386E+00 -.511E+02 0.780E+02   0.374E+00 0.566E+02 -.804E+02   0.122E-01 -.543E+01 0.234E+01
   0.912E+02 -.137E+02 0.104E+02   -.962E+02 0.114E+02 -.125E+02   0.502E+01 0.230E+01 0.206E+01
   -.962E+02 -.531E+01 -.567E+00   0.101E+03 0.274E+01 -.110E+01   -.506E+01 0.257E+01 0.167E+01
   -.387E+02 0.285E+02 0.803E+02   0.434E+02 -.313E+02 -.826E+02   -.464E+01 0.289E+01 0.231E+01
   0.462E+02 -.335E+02 -.720E+02   -.464E+02 0.340E+02 0.779E+02   0.208E+00 -.535E+00 -.585E+01
   0.441E+02 0.823E+02 -.985E+00   -.488E+02 -.854E+02 -.798E+00   0.470E+01 0.310E+01 0.178E+01
   -.482E+02 -.795E+02 -.150E+01   0.485E+02 0.851E+02 -.252E+00   -.292E+00 -.563E+01 0.175E+01
   -.444E+02 0.816E+02 -.128E+01   0.448E+02 -.871E+02 0.319E+01   -.341E+00 0.556E+01 -.191E+01
   0.506E+02 -.770E+02 0.206E+01   -.552E+02 0.802E+02 -.216E+00   0.461E+01 -.320E+01 -.184E+01
   0.462E+02 0.266E+02 0.754E+02   -.464E+02 -.269E+02 -.813E+02   0.253E+00 0.227E+00 0.589E+01
   -.443E+02 -.269E+02 -.759E+02   0.489E+02 0.296E+02 0.783E+02   -.468E+01 -.273E+01 -.234E+01
   -.446E+02 -.804E+02 0.120E+00   0.493E+02 0.836E+02 0.167E+01   -.469E+01 -.310E+01 -.179E+01
   0.460E+02 0.803E+02 0.498E+00   -.463E+02 -.859E+02 0.124E+01   0.286E+00 0.563E+01 -.173E+01
   -.413E+02 0.313E+02 0.756E+02   0.414E+02 -.319E+02 -.814E+02   -.179E+00 0.570E+00 0.586E+01
   0.458E+02 -.314E+02 -.734E+02   -.504E+02 0.343E+02 0.758E+02   0.459E+01 -.293E+01 -.230E+01
   0.917E+02 -.536E+01 0.343E+01   -.967E+02 0.784E+01 -.166E+01   0.505E+01 -.249E+01 -.178E+01
   -.941E+02 0.173E+00 -.461E+01   0.991E+02 0.212E+01 0.671E+01   -.501E+01 -.229E+01 -.210E+01
   -.797E+00 -.530E+02 0.749E+02   0.901E+00 0.534E+02 -.808E+02   -.103E+00 -.322E+00 0.590E+01
   0.482E+00 0.525E+02 -.755E+02   -.470E+00 -.579E+02 0.779E+02   -.955E-02 0.541E+01 -.235E+01
   -.230E+01 0.398E+01 -.419E+02   0.577E+01 -.616E+01 0.381E+02   -.348E+01 0.218E+01 0.388E+01
   0.721E+02 -.980E+01 -.277E+02   -.773E+02 0.857E+01 0.264E+02   0.517E+01 0.125E+01 0.126E+01
   0.222E+02 -.523E+02 -.444E+02   -.216E+02 0.578E+02 0.446E+02   -.624E+00 -.545E+01 -.164E+00
   -.431E+01 0.151E+02 -.904E+02   0.554E+01 -.172E+02 0.954E+02   -.125E+01 0.213E+01 -.492E+01
   0.148E+03 -.139E+03 0.112E+02   -.148E+03 0.140E+03 -.117E+02   0.505E+00 -.182E+01 0.483E+00
   -.677E+02 0.209E+03 -.156E+01   0.692E+02 -.210E+03 0.126E+01   -.150E+01 0.131E+01 0.296E+00
   0.848E+02 0.471E+02 0.183E+03   -.863E+02 -.480E+02 -.184E+03   0.146E+01 0.828E+00 0.105E+01
   -.117E+03 -.703E+02 -.150E+03   0.117E+03 0.705E+02 0.152E+03   -.375E+00 -.213E+00 -.191E+01
   0.504E+00 0.139E+03 -.150E+03   -.519E+00 -.139E+03 0.152E+03   0.171E-01 0.423E+00 -.191E+01
   -.132E+01 -.945E+02 0.183E+03   0.130E+01 0.962E+02 -.184E+03   0.128E-01 -.168E+01 0.106E+01
   0.193E+03 -.611E+02 0.168E+02   -.195E+03 0.606E+02 -.173E+02   0.182E+01 0.450E+00 0.508E+00
   -.216E+03 -.408E+02 -.698E+01   0.217E+03 0.401E+02 0.668E+01   -.188E+01 0.674E+00 0.300E+00
   -.646E+02 0.521E+02 0.187E+03   0.661E+02 -.531E+02 -.188E+03   -.151E+01 0.939E+00 0.106E+01
   0.121E+03 -.834E+02 -.144E+03   -.122E+03 0.837E+02 0.146E+03   0.399E+00 -.314E+00 -.181E+01
   0.814E+02 0.190E+03 -.135E+02   -.828E+02 -.191E+03 0.131E+02   0.144E+01 0.126E+01 0.428E+00
   -.121E+03 -.165E+03 -.145E+02   0.121E+03 0.166E+03 0.140E+02   -.373E+00 -.188E+01 0.435E+00
   -.101E+03 0.184E+03 0.131E+02   0.101E+03 -.186E+03 -.127E+02   -.310E+00 0.185E+01 -.365E+00
   0.109E+03 -.164E+03 0.215E+02   -.111E+03 0.165E+03 -.209E+02   0.143E+01 -.133E+01 -.515E+00
   0.115E+03 0.647E+02 0.157E+03   -.115E+03 -.650E+02 -.159E+03   0.368E+00 0.253E+00 0.191E+01
   -.844E+02 -.529E+02 -.175E+03   0.859E+02 0.538E+02 0.176E+03   -.143E+01 -.855E+00 -.107E+01
   -.865E+02 -.182E+03 0.101E+02   0.879E+02 0.183E+03 -.961E+01   -.141E+01 -.128E+01 -.442E+00
   0.113E+03 0.171E+03 0.110E+02   -.113E+03 -.173E+03 -.106E+02   0.372E+00 0.186E+01 -.386E+00
   -.973E+02 0.740E+02 0.161E+03   0.976E+02 -.744E+02 -.163E+03   -.315E+00 0.393E+00 0.181E+01
   0.917E+02 -.631E+02 -.167E+03   -.930E+02 0.641E+02 0.168E+03   0.138E+01 -.949E+00 -.104E+01
   0.195E+03 -.121E+02 0.237E+02   -.197E+03 0.127E+02 -.232E+02   0.187E+01 -.652E+00 -.418E+00
   -.212E+03 0.350E+01 0.466E+01   0.214E+03 -.294E+01 -.416E+01   -.179E+01 -.553E+00 -.493E+00
   -.146E+01 -.129E+03 0.156E+03   0.149E+01 0.130E+03 -.158E+03   -.252E-01 -.439E+00 0.193E+01
   0.103E+01 0.103E+03 -.175E+03   -.104E+01 -.105E+03 0.176E+03   0.576E-02 0.165E+01 -.107E+01
   0.238E+03 0.158E+03 -.108E+03   -.242E+03 -.160E+03 0.111E+03   0.422E+01 0.199E+01 -.317E+01
   0.966E+02 0.701E+02 -.242E+02   -.973E+02 -.705E+02 0.248E+02   0.763E+00 0.373E+00 -.627E+00
   -.199E+03 -.113E+03 0.165E+03   0.203E+03 0.115E+03 -.168E+03   -.406E+01 -.238E+01 0.309E+01
   -.670E+02 -.403E+02 0.570E+02   0.676E+02 0.406E+02 -.574E+02   -.541E+00 -.314E+00 0.414E+00
   -.763E+01 0.230E+03 0.164E+03   0.765E+01 -.235E+03 -.167E+03   -.215E-01 0.470E+01 0.306E+01
   -.198E+01 0.810E+02 0.566E+02   0.198E+01 -.816E+02 -.570E+02   -.854E-02 0.615E+00 0.401E+00
   -.162E+02 -.282E+03 -.110E+03   0.158E+02 0.287E+03 0.113E+03   0.386E+00 -.456E+01 -.332E+01
   -.124E+02 -.117E+03 -.241E+02   0.124E+02 0.118E+03 0.247E+02   0.557E-01 -.832E+00 -.646E+00
   0.209E+03 -.121E+03 0.162E+03   -.214E+03 0.123E+03 -.165E+03   0.428E+01 -.226E+01 0.282E+01
   0.805E+02 -.461E+02 0.567E+02   -.811E+02 0.464E+02 -.570E+02   0.627E+00 -.340E+00 0.389E+00
   -.212E+03 0.123E+03 -.159E+03   0.216E+03 -.125E+03 0.162E+03   -.398E+01 0.229E+01 -.327E+01
   -.721E+02 0.431E+02 -.543E+02   0.726E+02 -.434E+02 0.547E+02   -.548E+00 0.316E+00 -.456E+00
   -.178E+03 -.917E+02 0.163E+03   0.181E+03 0.938E+02 -.166E+03   -.381E+01 -.211E+01 0.350E+01
   -.456E+02 -.184E+02 0.566E+02   0.461E+02 0.187E+02 -.570E+02   -.509E+00 -.307E+00 0.488E+00
   0.195E+03 0.109E+03 -.150E+03   -.199E+03 -.112E+03 0.153E+03   0.412E+01 0.230E+01 -.319E+01
   0.653E+02 0.346E+02 -.481E+02   -.659E+02 -.349E+02 0.486E+02   0.596E+00 0.329E+00 -.470E+00
   0.196E+03 -.107E+03 0.153E+03   -.200E+03 0.109E+03 -.157E+03   0.404E+01 -.223E+01 0.331E+01
   0.638E+02 -.327E+02 0.502E+02   -.643E+02 0.331E+02 -.506E+02   0.585E+00 -.328E+00 0.476E+00
   -.182E+03 0.116E+03 -.147E+03   0.186E+03 -.119E+03 0.150E+03   -.404E+01 0.224E+01 -.327E+01
   -.510E+02 0.352E+02 -.434E+02   0.516E+02 -.355E+02 0.439E+02   -.577E+00 0.324E+00 -.496E+00
   -.120E+02 0.210E+03 0.151E+03   0.121E+02 -.214E+03 -.155E+03   -.174E-01 0.431E+01 0.356E+01
   -.916E+01 0.555E+02 0.504E+02   0.916E+01 -.562E+02 -.509E+02   0.503E-02 0.660E+00 0.533E+00
   -.904E+00 -.218E+03 -.152E+03   0.749E+00 0.223E+03 0.156E+03   0.159E+00 -.467E+01 -.326E+01
   -.568E-01 -.699E+02 -.497E+02   0.333E-01 0.706E+02 0.502E+02   0.255E-01 -.668E+00 -.474E+00
   0.866E+02 -.432E+02 -.201E+03   -.860E+02 0.428E+02 0.201E+03   -.659E+00 0.358E+00 0.535E+00
   0.440E+01 -.742E+01 0.978E+02   -.512E+01 0.780E+01 -.996E+02   0.713E+00 -.378E+00 0.181E+01
   -.686E+02 0.157E+02 0.145E+01   0.700E+02 -.162E+02 -.186E+01   -.143E+01 0.543E+00 0.413E+00
   0.541E+03 -.252E+02 0.463E+01   -.561E+03 0.590E+02 -.218E+02   0.200E+02 -.338E+02 0.172E+02
   0.993E+02 0.501E+03 -.239E+03   -.700E+02 -.533E+03 0.244E+03   -.293E+02 0.313E+02 -.483E+01
   -.112E+03 -.779E+02 0.508E+03   0.879E+02 0.651E+02 -.538E+03   0.242E+02 0.128E+02 0.307E+02
   -.452E+03 -.234E+03 -.261E+02   0.467E+03 0.242E+03 0.642E+02   -.153E+02 -.747E+01 -.381E+02
   -.259E+02 0.510E+03 -.278E+02   0.265E+02 -.527E+03 0.661E+02   -.595E+00 0.168E+02 -.383E+02
   -.567E+01 0.138E+03 0.507E+03   0.532E+01 -.111E+03 -.538E+03   0.345E+00 -.273E+02 0.307E+02
   0.296E+03 -.456E+03 0.851E+00   -.335E+03 0.457E+03 -.176E+02   0.394E+02 -.659E+00 0.167E+02
   -.380E+03 -.335E+03 -.233E+03   0.422E+03 0.326E+03 0.237E+03   -.416E+02 0.953E+01 -.398E+01
   0.136E+03 -.753E+02 0.506E+03   -.113E+03 0.618E+02 -.538E+03   -.226E+02 0.135E+02 0.319E+02
   0.428E+03 -.265E+03 -.114E+02   -.441E+03 0.275E+03 0.499E+02   0.136E+02 -.934E+01 -.385E+02
   -.133E+03 0.469E+03 -.226E+03   0.108E+03 -.502E+03 0.223E+03   0.251E+02 0.332E+02 0.312E+01
   -.476E+03 -.116E+03 -.215E+03   0.492E+03 0.154E+03 0.211E+03   -.165E+02 -.380E+02 0.397E+01
   -.356E+03 0.155E+03 0.255E+03   0.365E+03 -.195E+03 -.256E+03   -.933E+01 0.399E+02 0.254E+00
   -.120E+03 -.441E+03 0.187E+03   0.987E+02 0.477E+03 -.180E+03   0.214E+02 -.356E+02 -.734E+01
   0.423E+03 0.258E+03 0.493E+02   -.438E+03 -.268E+03 -.867E+02   0.150E+02 0.102E+02 0.374E+02
   0.123E+03 0.500E+02 -.477E+03   -.990E+02 -.346E+02 0.508E+03   -.239E+02 -.154E+02 -.304E+02
   0.124E+03 -.437E+03 0.199E+03   -.100E+03 0.471E+03 -.194E+03   -.240E+02 -.337E+02 -.481E+01
   0.428E+03 0.133E+03 0.221E+03   -.443E+03 -.171E+03 -.218E+03   0.151E+02 0.388E+02 -.306E+01
   -.355E+03 0.301E+03 0.478E+02   0.365E+03 -.316E+03 -.845E+02   -.942E+01 0.147E+02 0.367E+02
   -.114E+03 0.282E+02 -.485E+03   0.919E+02 -.951E+01 0.515E+03   0.226E+02 -.187E+02 -.305E+02
   0.310E+03 0.304E+03 0.217E+03   -.352E+03 -.299E+03 -.214E+03   0.414E+02 -.486E+01 -.291E+01
   -.338E+03 0.298E+03 0.172E+03   0.379E+03 -.294E+03 -.166E+03   -.407E+02 -.469E+01 -.622E+01
   -.134E+02 -.489E+03 0.408E+02   0.142E+02 0.508E+03 -.778E+02   -.764E+00 -.183E+02 0.371E+02
   -.692E+00 -.128E+03 -.477E+03   0.361E+00 0.994E+02 0.507E+03   0.331E+00 0.287E+02 -.302E+02
   -.530E+01 0.101E+02 -.687E+03   0.146E+02 -.158E+02 0.707E+03   -.934E+01 0.567E+01 -.199E+02
 -----------------------------------------------------------------------------------------------
   0.106E+01 -.906E+01 0.927E+01   -.876E-12 -.139E-11 -.682E-12   -.106E+01 0.906E+01 -.928E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.14167      3.53165      4.45614         0.002579     -0.001805     -0.002864
      9.14715      5.32513      1.74739        -0.000468     -0.000483      0.015932
     10.70577      6.22632      4.44093         0.003893      0.000459     -0.001481
     27.45878     17.76953     10.58736         0.001489      0.000146     -0.001833
     25.92679     15.01078     10.59177         0.003027      0.000277     -0.001772
     27.45551     15.93219     13.22158         0.003537     -0.001261     -0.003498
      7.60931      6.20296      4.63439        -0.008498      0.004886      0.006791
     29.15797     14.99141     10.63688         0.002035      0.000297     -0.001578
     22.58426      4.92423      6.36655         0.004004     -0.004646      0.001341
     15.34959     17.10738      6.46340         0.001099     -0.004265     -0.003442
     20.86404     12.18206     13.92065        -0.001501     -0.001705     -0.005869
     13.91424      8.09268      2.49869        -0.001761     -0.001861     -0.002460
     18.24252     15.72046      2.52259         0.001743      0.003049     -0.006145
     18.28159      7.60431     13.94177         0.000814     -0.000632     -0.005073
     25.43166      9.84065      6.42951         0.006773     -0.001287     -0.000193
     11.29105      9.75080      6.59697         0.001145      0.000050      0.000822
     15.43623     12.02506     14.15334        -0.003243     -0.000898      0.001409
     22.77483      8.13445      2.70353         0.003722     -0.001776     -0.002395
     20.87782     17.21135      6.77096        -0.004035     -0.000944      0.000261
     13.95058      5.03283      6.78555        -0.001981      0.003133      0.000064
     13.58492     16.12654      7.94787        -0.002343     -0.000162     -0.004257
     20.84572      3.95718      7.89187        -0.001022     -0.000302      0.000263
     22.65782     13.19394     12.48237         0.002240     -0.000302     -0.005753
     15.70459      9.11281      1.06088        -0.002187     -0.002045     -0.003260
     15.73522      4.00787      8.22151        -0.006693     -0.003615      0.001600
     22.66632     16.18339      8.20136        -0.000366      0.004735      0.001958
     13.63523     12.97262     12.69983        -0.003145     -0.001172     -0.000267
     20.98228      9.10380      1.24458        -0.000179      0.000968      0.004049
     25.41683     11.79499      7.99783         0.006452     -0.001045     -0.004189
     11.27539     11.71702      8.14768         0.003765      0.001731      0.001418
     18.32778      5.54306     12.50638         0.000948     -0.002322     -0.004941
     18.28551     13.65724      1.08704         0.002077      0.001992     -0.002570
      7.06142      6.55969      7.74106        -0.007605      0.003362      0.019515
     23.78623      6.73278      8.24337        -0.007690      0.007441      0.010758
     24.94472      8.07015      8.52855        -0.010821      0.007614      0.014181
     25.06912      6.55897      9.47807        -0.018103      0.007541      0.019149
     22.65888      3.89456      6.71482         0.002489      0.002613     -0.000887
     14.48648     17.69711      6.76820         0.002560     -0.003103     -0.005411
     21.72340     12.68164     14.36486         0.008125      0.002812     -0.008875
     13.85454      8.04831      1.41192        -0.000204     -0.003141     -0.002687
     18.25957     15.79256      1.43567         0.002139     -0.000542     -0.001476
     18.28355      6.61056     14.38667         0.000665     -0.001833     -0.006219
     26.36476     10.25964      6.80486        -0.002970     -0.002404     -0.002917
     10.35294     10.21269      6.90077         0.008210      0.004262      0.003645
     14.59137     12.55339     14.59112         0.001303     -0.001803     -0.004558
     22.82243      8.02952      1.61979        -0.001153      0.000341      0.004568
     21.73935     17.79417      7.09366         0.004318      0.000659      0.004285
     13.88475      3.99292      7.10221        -0.001106     -0.003603      0.004253
     13.51061     17.15554      7.59795        -0.002033     -0.002088     -0.001121
     21.69226      3.35695      7.56138         0.002935      0.000345     -0.002109
     22.71618     13.24202     13.56877        -0.005895     -0.002931      0.001566
     14.84586      8.61201      0.61588         0.002968     -0.000512     -0.000864
     14.87421      3.42435      7.89786         0.002239      0.006394      0.002020
     22.73081     17.22451      7.88717        -0.007063     -0.005510      0.001093
     13.59135     13.08218     13.78281        -0.000411     -0.003137      0.003640
     21.82381      8.56737      0.80833         0.002085      0.000997      0.001311
     26.35614     11.34526      7.67838        -0.001699      0.003553     -0.001233
     10.34366     11.30150      7.76636        -0.001428     -0.003905     -0.003679
     18.30909      5.47027     13.59270         0.002213      0.002729      0.001776
     18.28401     14.65100      0.64119         0.000265      0.000574      0.004477
      6.43335      3.70038      5.50513         0.002579     -0.000230     -0.006292
      5.32504      3.11781      6.32552         0.002244     -0.005226     -0.004993
     11.69071      6.79203      1.66605        -0.000936     -0.001111     -0.000133
     12.75749      7.40821      0.81694        -0.003292     -0.003419     -0.002489
      9.18603      2.38702      1.68355         0.001102      0.004113     -0.001292
      9.20188      1.15298      0.83852         0.000794      0.004185     -0.004648
      9.18814      8.45266      5.55795         0.004665     -0.003037     -0.004024
      9.14633      9.67814      6.41859         0.003942     -0.003474     -0.003866
      6.58446      6.76012      1.86377         0.003370     -0.003099      0.003764
      5.46971      7.35027      1.04305         0.000177     -0.000550      0.001118
     11.70995      3.84404      5.84887        -0.000246      0.004199     -0.001497
     12.77960      3.22849      6.69787        -0.002183      0.001226      0.001603
     29.83253     17.37908      8.95049        -0.000403     -0.001578     -0.003522
     30.85935     17.94005      8.01335         0.000980     -0.003530     -0.002885
     24.88756     14.47887     13.31189         0.001323     -0.000985     -0.009284
     23.81428     13.88013     14.16326         0.003444      0.001520     -0.004261
     24.89401     17.38819      9.16426         0.001325     -0.001210      0.003295
     23.83168     17.99140      8.29819         0.000223     -0.001693      0.005166
     29.87761     14.36016     13.48914        -0.002198      0.000175      0.003679
     30.94804     13.76980     14.35681        -0.002127     -0.002168      0.000971
     27.54224     13.03359      9.12041         0.004358      0.002441     -0.001314
     27.56231     11.87161      8.16997         0.007096      0.000472     -0.001472
     27.40816     18.88451     13.33380         0.002960     -0.002199     -0.007478
     27.37143     20.10965     14.18908         0.001750     -0.001016     -0.009323
     24.82436      6.98072      8.49643        -0.013903      0.003902      0.014040
      9.10825      5.34956      3.68598        -0.004497      0.002098      0.013030
     27.55462     15.91668     11.25573         0.001470      0.001396     -0.000881
      6.22509      4.84402      4.95152        -0.000234     -0.003906     -0.001906
      7.50425      3.02030      5.42152         0.001875     -0.000947     -0.004187
     10.71233      6.25351      1.04223        -0.005717     -0.001486      0.001337
     11.84057      6.84819      2.93016         0.001548     -0.006201     -0.003507
      9.19240      2.23341      2.94782         0.004745      0.000874      0.000170
      9.17127      3.50115      1.05484        -0.000458      0.004566      0.000782
      8.08940      8.07354      5.00430         0.005474      0.003667     -0.003772
     10.31390      7.87224      5.44374        -0.000580      0.001139     -0.000546
      7.51817      6.21894      1.18630        -0.003362     -0.000946      0.006523
      6.51108      6.84547      3.13961        -0.004211      0.002300     -0.001872
     10.72436      3.09808      5.52838         0.002023     -0.000886      0.000934
     11.87173      5.06424      5.50746         0.000167     -0.007214      0.000154
     29.90371     16.13382      9.23381         0.001316     -0.001847     -0.003962
     28.96060     18.19656      9.40210        -0.001878     -0.003067     -0.003929
     24.76604     14.36242     12.04524         0.005720     -0.002797      0.001431
     25.84469     15.06082     13.92279         0.004295      0.004633     -0.000604
     25.85015     18.15509      9.52230         0.000557     -0.000164      0.001475
     24.76454     16.15787      9.48244         0.001701     -0.000107      0.000387
     29.94334     14.15469     12.22678        -0.002897     -0.000156     -0.000639
     28.96929     15.03626     14.08024         0.002859     -0.002840      0.002261
     26.39573     13.48831      9.44803         0.001967      0.003283     -0.004446
     28.67149     13.47529      9.52599        -0.000322     -0.000637     -0.004687
     27.43636     19.06054     12.06878         0.005061      0.000641      0.004906
     27.41052     17.75999     13.93715         0.000240     -0.001310     -0.002339
      8.38218      5.73118      6.06686        -0.022156      0.016287      0.012758
 -----------------------------------------------------------------------------------
    total drift:                               -0.002672      0.004705     -0.000611


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -758.42405392 eV

  energy  without entropy=     -758.42405392  energy(sigma->0) =     -758.42405392
 


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


    POTLOK:  cpu time    0.6637: real time    0.6638


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


 stress matrix after NEB project (eV)
     -2.34859     -0.41422     -1.57270
     -0.41422     -2.68418      0.89687
     -1.57270      0.89687     -4.75836
  FORCES: max atom, RMS     0.030314    0.007776
  FORCE total and by dimension    0.082296    0.022156
  Stress total and by dimension    6.500875    4.758364
 writing wavefunctions
     LOOP+:  cpu time  176.6751: real time  176.8777
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.421   0.455   9.898  10.773
  2        0.434   0.489   9.904  10.828
  3        0.421   0.456   9.898  10.775
  4        0.428   0.467   9.898  10.793
  5        0.424   0.460   9.897  10.781
  6        0.430   0.473   9.900  10.803
  7        0.426   0.621   8.193   9.241
  8        0.347   0.425   8.190   8.961
  9        0.641   0.047   0.000   0.688
 10        0.641   0.047   0.000   0.689
 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        0.641   0.047   0.000   0.689
 17        0.642   0.048   0.000   0.689
 18        0.641   0.047   0.000   0.688
 19        0.642   0.047   0.000   0.689
 20        0.642   0.047   0.000   0.689
 21        0.642   0.047   0.000   0.689
 22        0.641   0.047   0.000   0.688
 23        0.642   0.047   0.000   0.689
 24        0.641   0.047   0.000   0.689
 25        0.641   0.047   0.000   0.689
 26        0.641   0.047   0.000   0.688
 27        0.642   0.047   0.000   0.689
 28        0.641   0.047   0.000   0.689
 29        0.641   0.047   0.000   0.688
 30        0.642   0.047   0.000   0.689
 31        0.642   0.047   0.000   0.689
 32        0.641   0.047   0.000   0.689
 33        0.635   0.047   0.000   0.681
 34        0.641   0.043   0.000   0.685
 35        0.641   0.043   0.000   0.685
 36        0.641   0.043   0.000   0.684
 37        0.871   1.767   0.000   2.637
 38        0.872   1.768   0.000   2.640
 39        0.872   1.770   0.000   2.642
 40        0.872   1.770   0.000   2.641
 41        0.871   1.770   0.000   2.641
 42        0.872   1.771   0.000   2.643
 43        0.871   1.766   0.000   2.637
 44        0.872   1.768   0.000   2.639
 45        0.872   1.768   0.000   2.641
 46        0.870   1.766   0.000   2.636
 47        0.871   1.768   0.000   2.640
 48        0.872   1.769   0.000   2.641
 49        0.871   1.769   0.000   2.640
 50        0.871   1.767   0.000   2.638
 51        0.872   1.770   0.000   2.642
 52        0.872   1.769   0.000   2.641
 53        0.872   1.769   0.000   2.640
 54        0.871   1.769   0.000   2.640
 55        0.872   1.770   0.000   2.642
 56        0.870   1.765   0.000   2.635
 57        0.871   1.766   0.000   2.637
 58        0.871   1.769   0.000   2.641
 59        0.872   1.771   0.000   2.643
 60        0.872   1.769   0.000   2.641
 61        0.863   1.691   0.000   2.554
 62        0.866   1.767   0.000   2.633
 63        0.862   1.692   0.000   2.554
 64        0.867   1.771   0.000   2.638
 65        0.862   1.693   0.000   2.555
 66        0.868   1.772   0.000   2.639
 67        0.863   1.690   0.000   2.553
 68        0.866   1.767   0.000   2.632
 69        0.861   1.687   0.000   2.548
 70        0.866   1.763   0.000   2.629
 71        0.862   1.690   0.000   2.552
 72        0.867   1.769   0.000   2.636
 73        0.861   1.691   0.000   2.552
 74        0.866   1.766   0.000   2.633
 75        0.863   1.692   0.000   2.555
 76        0.867   1.772   0.000   2.639
 77        0.862   1.691   0.000   2.553
 78        0.866   1.770   0.000   2.636
 79        0.861   1.689   0.000   2.550
 80        0.866   1.767   0.000   2.633
 81        0.861   1.692   0.000   2.553
 82        0.866   1.765   0.000   2.631
 83        0.863   1.692   0.000   2.555
 84        0.867   1.772   0.000   2.640
 85        0.841   1.808   0.000   2.649
 86        1.555   3.443   0.000   4.999
 87        1.548   3.457   0.000   5.004
 88        1.576   3.526   0.000   5.102
 89        1.570   3.571   0.000   5.140
 90        1.566   3.576   0.000   5.142
 91        1.567   3.575   0.000   5.142
 92        1.567   3.575   0.000   5.142
 93        1.566   3.577   0.000   5.143
 94        1.576   3.526   0.000   5.102
 95        1.569   3.572   0.000   5.141
 96        1.566   3.586   0.000   5.152
 97        1.571   3.548   0.000   5.119
 98        1.567   3.574   0.000   5.141
 99        1.567   3.574   0.000   5.140
100        1.567   3.563   0.000   5.131
101        1.568   3.572   0.000   5.140
102        1.567   3.573   0.000   5.140
103        1.567   3.577   0.000   5.144
104        1.567   3.575   0.000   5.142
105        1.567   3.572   0.000   5.139
106        1.566   3.563   0.000   5.129
107        1.568   3.572   0.000   5.141
108        1.567   3.576   0.000   5.143
109        1.570   3.556   0.000   5.126
110        1.566   3.576   0.000   5.142
111        1.567   3.577   0.000   5.143
112        1.604   3.217   0.000   4.821
------------------------------------------------
tot      106.121 186.668  75.777 368.566
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.001  -0.001   0.005   0.003
  2       -0.000   0.003   0.006   0.008
  3       -0.001  -0.001   0.005   0.003
  4       -0.000   0.000   0.004   0.005
  5       -0.000   0.001   0.004   0.005
  6       -0.000   0.000   0.004   0.004
  7       -0.002   0.005   0.861   0.865
  8        0.004   0.034   1.506   1.544
  9        0.000   0.000   0.000   0.000
 10        0.000   0.000   0.000   0.000
 11        0.000   0.000   0.000   0.000
 12        0.000   0.000   0.000   0.000
 13        0.000   0.000   0.000   0.000
 14        0.000   0.000   0.000   0.000
 15        0.000   0.000   0.000   0.000
 16        0.000   0.000   0.000   0.000
 17       -0.000   0.000   0.000  -0.000
 18        0.000   0.000   0.000   0.000
 19        0.000   0.000   0.000   0.000
 20        0.000   0.000   0.000   0.000
 21        0.000   0.000   0.000   0.000
 22        0.000  -0.000   0.000   0.000
 23        0.000   0.000   0.000   0.000
 24        0.000   0.000   0.000   0.000
 25        0.000   0.000   0.000   0.000
 26        0.000   0.000   0.000   0.000
 27       -0.000   0.000   0.000  -0.000
 28        0.000  -0.000   0.000   0.000
 29        0.000  -0.000   0.000   0.000
 30        0.000   0.000   0.000   0.000
 31        0.000   0.000   0.000   0.000
 32        0.000   0.000   0.000   0.000
 33        0.000  -0.000   0.000   0.000
 34        0.000   0.000   0.000   0.000
 35        0.000   0.000   0.000   0.000
 36       -0.000   0.000   0.000  -0.000
 37        0.000   0.000   0.000   0.001
 38        0.000   0.001   0.000   0.001
 39       -0.000   0.000   0.000   0.000
 40       -0.000   0.000   0.000   0.000
 41       -0.000   0.000   0.000   0.000
 42       -0.000   0.000   0.000   0.000
 43        0.000   0.001   0.000   0.001
 44        0.000   0.001   0.000   0.001
 45       -0.000  -0.000   0.000  -0.000
 46        0.000   0.001   0.000   0.001
 47       -0.000  -0.000   0.000  -0.000
 48       -0.000  -0.000   0.000  -0.000
 49        0.000  -0.000   0.000  -0.000
 50        0.000   0.000   0.000   0.000
 51       -0.000   0.000   0.000   0.000
 52       -0.000   0.000   0.000   0.000
 53        0.000   0.000   0.000   0.000
 54        0.000   0.000   0.000   0.000
 55       -0.000  -0.000   0.000  -0.000
 56        0.000  -0.000   0.000   0.000
 57        0.000   0.000   0.000   0.001
 58        0.000  -0.000   0.000  -0.000
 59       -0.000   0.000   0.000   0.000
 60       -0.000   0.000   0.000   0.000
 61       -0.001  -0.002   0.000  -0.002
 62        0.001   0.004   0.000   0.005
 63       -0.000  -0.000   0.000  -0.000
 64        0.000   0.001   0.000   0.001
 65       -0.000  -0.000   0.000  -0.000
 66        0.000   0.001   0.000   0.001
 67       -0.001  -0.002   0.000  -0.003
 68        0.001   0.004   0.000   0.005
 69        0.000   0.000   0.000   0.001
 70       -0.000  -0.002   0.000  -0.002
 71       -0.000  -0.000   0.000  -0.000
 72        0.000   0.001   0.000   0.001
 73       -0.000  -0.002   0.000  -0.003
 74        0.001   0.004   0.000   0.004
 75       -0.000  -0.000   0.000  -0.000
 76        0.000   0.000   0.000   0.000
 77       -0.000  -0.000   0.000  -0.000
 78        0.000   0.000   0.000   0.000
 79       -0.000  -0.002   0.000  -0.002
 80        0.001   0.004   0.000   0.004
 81       -0.001  -0.004   0.000  -0.004
 82        0.002   0.007   0.000   0.009
 83       -0.000  -0.000   0.000  -0.000
 84        0.000   0.000   0.000   0.001
 85       -0.000   0.000   0.000   0.000
 86        0.007   0.122   0.000   0.130
 87        0.006   0.101   0.000   0.107
 88        0.002   0.060   0.000   0.062
 89        0.000   0.011   0.000   0.011
 90        0.000   0.004   0.000   0.004
 91        0.000   0.002   0.000   0.002
 92        0.000   0.002   0.000   0.002
 93        0.000   0.004   0.000   0.004
 94        0.002   0.061   0.000   0.063
 95        0.000   0.010   0.000   0.010
 96        0.000   0.002   0.000   0.002
 97       -0.000  -0.013   0.000  -0.013
 98        0.000   0.004   0.000   0.004
 99        0.000   0.004   0.000   0.004
100        0.003   0.057   0.000   0.060
101        0.000   0.001   0.000   0.001
102        0.000   0.001   0.000   0.001
103        0.000   0.002   0.000   0.002
104        0.000   0.002   0.000   0.002
105        0.000   0.001   0.000   0.001
106        0.002   0.055   0.000   0.057
107        0.000   0.002   0.000   0.002
108        0.000   0.002   0.000   0.002
109        0.005   0.098   0.000   0.103
110        0.000   0.002   0.000   0.002
111        0.000   0.002   0.000   0.002
112        0.007   0.586   0.000   0.593
------------------------------------------------
tot        0.041   1.241   2.395   3.677
 

 total amount of memory used by VASP on root node   285495. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      55223. kBytes
   fftplans  :      15960. kBytes
   grid      :      46623. kBytes
   one-center:        373. kBytes
   wavefun   :     137316. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      297.450
                            User time (sec):      294.270
                          System time (sec):        3.180
                         Elapsed time (sec):      299.298
  
                   Maximum memory used (kb):      492028.
                   Average memory used (kb):           0.
  
                          Minor page faults:       105734
                          Major page faults:           10
                 Voluntary context switches:         7180
