 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.09.03  11:49:40
 running on  100 total cores
 distrk:  each k-point on  100 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  20 cores,    5 groups


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


 INCAR:
 POTCAR:    PAW_PBE V_sv 02Aug2007                
 POTCAR:    PAW_PBE Zn 06Sep2000                  
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE V_sv 02Aug2007                
   VRHFIN =V: p6 d4 s1                                                          
   LEXCH  = PE                                                                  
   EATOM  =  1952.1149 eV,  143.4764 Ry                                         
                                                                                
   TITEL  = PAW_PBE V_sv 02Aug2007                                              
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   50.941; ZVAL   =   13.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.300; RWIGS  =    1.217    wigner-seitz radius (au A)           
   ENMAX  =  263.673; ENMIN  =  197.755 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  526.568                                                            
   RMAX   =    2.359    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.430    radius for radial grids                                 
   RDEPT  =    1.870    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    8 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -5360.7193   2.0000                                         
     2  0  0.50      -598.4546   2.0000                                         
     2  1  1.50      -499.0155   6.0000                                         
     3  0  0.50       -66.5711   2.0000                                         
     4  0  0.50        -3.8743   1.0000                                         
     3  1  1.50       -40.5282   6.0000                                         
     3  2  2.50        -2.4291   4.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -66.5711413     23  1.800                                             
     0     -3.8742736     23  2.300                                             
     1    -40.5282350     23  2.000                                             
     1      5.4423304     23  2.000                                             
     2     -2.4290848     23  2.300                                             
     2     -1.0472431     23  2.300                                             
     3     -1.3605826     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=           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
  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
    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 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 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 V_sv 02Aug2007                :
 energy of atom  1       EATOM=-1952.1149
 kinetic energy error for atom=    0.0065 (will be added to EATOM!!)
  PAW_PBE Zn 06Sep2000                  :
 energy of atom  2       EATOM=-1748.8345
 kinetic energy error for atom=    0.0029 (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:  V Zn  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:  V Zn  H  C  O                          
  positions in cartesian coordinates
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.111  0.299  0.292-  93 1.94  90 1.97  82 1.97  84 1.97
   2  0.891  0.713  0.689- 108 1.83  83 1.93 102 1.97  96 2.06 105 2.06
   3  0.292  0.119  0.292-  85 1.95  94 1.96  88 1.96  82 2.00
   4  0.295  0.293  0.120-  92 1.96  89 1.97  86 1.97  82 2.01
   5  0.292  0.297  0.291-  91 1.95  95 1.96  87 1.96  82 2.00
   6  0.707  0.885  0.701-  97 1.94 100 1.96 106 1.97  83 2.01
   7  0.706  0.708  0.702- 104 1.94 101 1.96  98 1.97  83 2.00
   8  0.714  0.708  0.870- 103 1.95 107 1.97  99 1.97  83 2.03
   9  0.932  0.167  0.443-  34 1.09
  10  0.161  0.930  0.474-  35 1.09
  11  0.455  0.453  0.930-  36 1.09
  12  0.454  0.453  0.163-  37 1.09
  13  0.454  0.931  0.163-  38 1.09
  14  0.455  0.163  0.930-  39 1.09
  15  0.932  0.456  0.444-  40 1.09
  16  0.161  0.435  0.474-  41 1.09
  17  0.175  0.450  0.925-  42 1.09
  18  0.932  0.459  0.151-  43 1.09
  19  0.450  0.934  0.449-  44 1.09
  20  0.450  0.167  0.449-  45 1.09
  21  0.059  0.840  0.583-  46 1.09
  22  0.831  0.078  0.551-  47 1.09
  23  0.550  0.550  0.834-  48 1.09
  24  0.550  0.549  0.067-  49 1.09
  25  0.544  0.070  0.548-  50 1.09
  26  0.544  0.838  0.548-  51 1.09
  27  0.085  0.546  0.823-  52 1.09
  28  0.843  0.555  0.049-  53 1.09
  29  0.831  0.541  0.551-  54 1.09
  30  0.059  0.518  0.582-  55 1.09
  31  0.550  0.066  0.834-  56 1.09
  32  0.550  0.834  0.067-  57 1.09
  33  0.955  0.718  0.535- 108 0.98
  34  0.960  0.096  0.474-   9 1.09  47 1.39  59 1.41
  35  0.088  0.962  0.492-  10 1.09  46 1.39  59 1.41
  36  0.476  0.474  0.959-  11 1.09  48 1.39  61 1.40
  37  0.476  0.474  0.091-  12 1.09  49 1.39  61 1.40
  38  0.475  0.960  0.091-  13 1.09  57 1.39  63 1.40
  39  0.476  0.091  0.959-  14 1.09  56 1.39  63 1.40
  40  0.960  0.470  0.474-  15 1.09  54 1.39  65 1.41
  41  0.089  0.458  0.491-  16 1.09  55 1.39  65 1.41
  42  0.102  0.473  0.952-  17 1.09  52 1.39  67 1.41
  43  0.965  0.478  0.079-  18 1.09  53 1.39  67 1.41
  44  0.471  0.963  0.471-  19 1.09  51 1.39  69 1.40
  45  0.471  0.095  0.471-  20 1.09  50 1.39  69 1.40
  46  0.032  0.912  0.553-  21 1.09  35 1.39  71 1.40
  47  0.903  0.046  0.534-  22 1.09  34 1.39  71 1.41
  48  0.529  0.528  0.906-  23 1.09  36 1.39  73 1.40
  49  0.529  0.528  0.037-  24 1.09  37 1.39  73 1.40
  50  0.523  0.041  0.526-  25 1.09  45 1.39  75 1.40
  51  0.523  0.910  0.526-  26 1.09  44 1.39  75 1.40
  52  0.052  0.527  0.895-  27 1.09  42 1.39  77 1.41
  53  0.915  0.531  0.022-  28 1.09  43 1.39  77 1.41
  54  0.904  0.517  0.534-  29 1.09  40 1.39  79 1.41
  55  0.032  0.504  0.551-  30 1.09  41 1.39  79 1.41
  56  0.529  0.037  0.906-  31 1.09  39 1.39  81 1.40
  57  0.529  0.906  0.038-  32 1.09  38 1.39  81 1.40
  58  0.114  0.106  0.386-  85 1.28  84 1.30  59 1.48
  59  0.053  0.054  0.452-  34 1.41  35 1.41  58 1.48
  60  0.391  0.389  0.110-  87 1.28  86 1.28  61 1.50
  61  0.449  0.447  0.052-  36 1.40  37 1.40  60 1.50
  62  0.391  0.110  0.110-  88 1.28  89 1.28  63 1.50
  63  0.448  0.053  0.052-  39 1.40  38 1.40  62 1.50
  64  0.114  0.394  0.385-  91 1.28  90 1.30  65 1.48
  65  0.053  0.441  0.451-  40 1.41  41 1.41  64 1.48
  66  0.113  0.392  0.104-  92 1.28  93 1.30  67 1.48
  67  0.059  0.448  0.045-  43 1.41  42 1.41  66 1.48
  68  0.390  0.113  0.384-  95 1.28  94 1.28  69 1.49
  69  0.445  0.056  0.443-  44 1.40  45 1.40  68 1.49
  70  0.877  0.901  0.633-  96 1.28  97 1.29  71 1.49
  71  0.938  0.954  0.574-  46 1.40  47 1.41  70 1.49
  72  0.612  0.614  0.886-  98 1.27  99 1.28  73 1.50
  73  0.556  0.556  0.945-  49 1.40  48 1.40  72 1.50
  74  0.607  0.891  0.611- 100 1.28 101 1.28  75 1.49
  75  0.550  0.948  0.553-  51 1.40  50 1.40  74 1.49
  76  0.902  0.613  0.871- 103 1.28 102 1.29  77 1.49
  77  0.958  0.556  0.929-  52 1.41  53 1.41  76 1.49
  78  0.878  0.592  0.630- 105 1.28 104 1.29  79 1.49
  79  0.939  0.535  0.572-  55 1.41  54 1.41  78 1.49
  80  0.612  0.887  0.886- 106 1.27 107 1.28  81 1.50
  81  0.555  0.944  0.945-  57 1.40  56 1.40  80 1.50
  82  0.243  0.252  0.253-   1 1.97   3 2.00   5 2.00   4 2.01
  83  0.762  0.752  0.736-   2 1.93   7 2.00   6 2.01   8 2.03
  84  0.080  0.190  0.347-  58 1.30   1 1.97
  85  0.198  0.066  0.371-  58 1.28   3 1.95
  86  0.370  0.365  0.071-  60 1.28   4 1.97
  87  0.366  0.369  0.193-  60 1.28   5 1.96
  88  0.366  0.071  0.193-  62 1.28   3 1.96
  89  0.370  0.194  0.071-  62 1.28   4 1.97
  90  0.080  0.384  0.346-  64 1.30   1 1.97
  91  0.199  0.365  0.370-  64 1.28   5 1.95
  92  0.199  0.367  0.068-  66 1.28   4 1.96
  93  0.072  0.370  0.189-  66 1.30   1 1.94
  94  0.368  0.074  0.361-  68 1.28   3 1.96
  95  0.368  0.197  0.361-  68 1.28   5 1.96
  96  0.905  0.821  0.682-  70 1.28   2 2.06
  97  0.797  0.941  0.630-  70 1.29   6 1.94
  98  0.629  0.640  0.803-  72 1.27   7 1.97
  99  0.639  0.634  0.924-  72 1.28   8 1.97
 100  0.629  0.930  0.633-  74 1.28   6 1.96
 101  0.629  0.807  0.633-  74 1.28   7 1.96
 102  0.940  0.637  0.786-  76 1.29   2 1.97
 103  0.817  0.636  0.911-  76 1.28   8 1.95
 104  0.797  0.631  0.632-  78 1.29   7 1.94
 105  0.910  0.602  0.671-  78 1.28   2 2.06
 106  0.629  0.928  0.803-  80 1.27   6 1.97
 107  0.639  0.803  0.924-  80 1.28   8 1.97
 108  0.941  0.755  0.568-  33 0.98   2 1.83
 

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      4 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.250000  0.250000  0.250000      2.000000
 -0.250000  0.250000  0.250000      2.000000
  0.250000 -0.250000  0.250000      2.000000
 -0.250000 -0.250000  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.013623  0.007747  0.005494      2.000000
 -0.013623  0.023597  0.016733      2.000000
  0.013623 -0.023597  0.016481      2.000000
 -0.013623 -0.007747  0.027720      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      4   k-points in BZ     NKDIM =      4   number of bands    NBANDS=    295
   number of dos      NEDOS =    301   number of ions     NIONS =    108
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  21424
   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 =               2   6  25  48  27
 NGX,Y,Z   is equivalent  to a cutoff of  12.68, 12.61, 12.61 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.37, 25.22, 25.22 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   136 NGY =  137 NGZ =  137
 SYSTEM =  unknown system                          
 POSCAR =   V Zn  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.  34.12 34.31 34.31*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=  -0.770E-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 =  50.94 65.39  1.00 12.01 16.00
  Ionic Valenz
   ZVAL   =  13.00 12.00  1.00  4.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00  1.00
   NELECT =     477.0000    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 =  0.85E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      40.80       275.36
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.780199  1.474362  8.282000  0.608710
  Thomas-Fermi vector in A             =   1.883460
 
 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           56
 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 :     4406.84
      direct lattice vectors                 reciprocal lattice vectors
    18.351000000  0.000000000  0.000000000     0.054492943 -0.031699100 -0.022478749
     9.279513328 15.952124480  0.000000000     0.000000000  0.062687575 -0.021974419
     9.279518728  5.276975263 15.053903691     0.000000000  0.000000000  0.066427953

  length of vectors
    18.351000000 18.454800000 18.454700000     0.066929873  0.066427458  0.066427953


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     4406.84
      direct lattice vectors                 reciprocal lattice vectors
    18.351000000  0.000000000  0.000000000     0.054492943 -0.031699100 -0.022478749
     9.279513328 15.952124480  0.000000000     0.000000000  0.062687575 -0.021974419
     9.279518728  5.276975263 15.053903691     0.000000000  0.000000000  0.066427953

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.01362324  0.00774712  0.00549370       0.250
  -0.01362324  0.02359667  0.01673307       0.250
   0.01362324 -0.02359667  0.01648091       0.250
  -0.01362324 -0.00774712  0.02772028       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) 
   0.11088384  0.29886675  0.29170507
   0.89078550  0.71309077  0.68859282
   0.29195244  0.11949597  0.29164728
   0.29454958  0.29284498  0.11985662
   0.29210490  0.29681966  0.29145596
   0.70659164  0.88455464  0.70110320
   0.70645002  0.70836285  0.70159277
   0.71406228  0.70810757  0.87012912
   0.93233525  0.16727791  0.44345707
   0.16068110  0.92972365  0.47411490
   0.45490692  0.45257346  0.92956885
   0.45400044  0.45262240  0.16285676
   0.45379418  0.93066273  0.16288732
   0.45492057  0.16306638  0.92955424
   0.93241688  0.45644048  0.44372477
   0.16123232  0.43515509  0.47353299
   0.17476699  0.45035605  0.92511220
   0.93180631  0.45906680  0.15079079
   0.45006253  0.93407452  0.44906159
   0.45005009  0.16681983  0.44916057
   0.05851597  0.84040631  0.58304877
   0.83094321  0.07758453  0.55116269
   0.54992145  0.55009900  0.83379436
   0.55009147  0.54916479  0.06701850
   0.54421790  0.07027349  0.54803526
   0.54421731  0.83751206  0.54796418
   0.08516578  0.54604186  0.82295863
   0.84253465  0.55459841  0.04861065
   0.83122523  0.54055144  0.55081859
   0.05946312  0.51797123  0.58207560
   0.54985834  0.06626896  0.83380897
   0.54987592  0.83385384  0.06704972
   0.95541039  0.71830511  0.53521334
   0.95967867  0.09582097  0.47434407
   0.08832244  0.96172386  0.49207569
   0.47586451  0.47416885  0.95912132
   0.47550333  0.47413906  0.09072331
   0.47534550  0.95976355  0.09075320
   0.47581020  0.09096503  0.95912796
   0.95987773  0.47017237  0.47408633
   0.08887280  0.45800427  0.49123006
   0.10191401  0.47346143  0.95157245
   0.96511601  0.47818429  0.07906321
   0.47114388  0.96303987  0.47115022
   0.47113028  0.09468601  0.47121067
   0.03160183  0.91211016  0.55286125
   0.90324707  0.04608756  0.53447200
   0.52871449  0.52826123  0.90592449
   0.52881281  0.52786778  0.03747932
   0.52316754  0.04126265  0.52596856
   0.52317909  0.90963742  0.52590744
   0.05196845  0.52673843  0.89474799
   0.91535406  0.53133113  0.02228924
   0.90356968  0.51673662  0.53374196
   0.03235202  0.50411982  0.55141777
   0.52861664  0.03721600  0.90594242
   0.52862968  0.90596809  0.03751851
   0.11399424  0.10627098  0.38605867
   0.05310068  0.05420026  0.45180440
   0.39084652  0.38934804  0.10951379
   0.44855231  0.44688595  0.05200512
   0.39075662  0.11041318  0.10952774
   0.44845552  0.05268331  0.05201641
   0.11414367  0.39401088  0.38541764
   0.05340059  0.44100455  0.45116005
   0.11349891  0.39155273  0.10396905
   0.05922195  0.44839480  0.04450474
   0.38979044  0.11315587  0.38395357
   0.44515869  0.05579462  0.44331026
   0.87672332  0.90107828  0.63320121
   0.93844944  0.95371314  0.57421518
   0.61227189  0.61419426  0.88626846
   0.55558835  0.55562180  0.94461346
   0.60686850  0.89107554  0.61094319
   0.54965457  0.94849093  0.55334817
   0.90173563  0.61337196  0.87139391
   0.95793789  0.55632964  0.92944729
   0.87828262  0.59213653  0.62978017
   0.93906664  0.53514141  0.57245816
   0.61205345  0.88736303  0.88636278
   0.55541637  0.94430324  0.94465996
   0.24252675  0.25216653  0.25299684
   0.76177851  0.75158413  0.73560255
   0.07963365  0.19046816  0.34710000
   0.19831747  0.06551688  0.37082541
   0.37041475  0.36454553  0.07070990
   0.36624638  0.36941128  0.19339967
   0.36599767  0.07106838  0.19341163
   0.37048599  0.19444827  0.07071986
   0.07975791  0.38370327  0.34599132
   0.19851361  0.36535323  0.37042618
   0.19880826  0.36657588  0.06819361
   0.07188499  0.37000178  0.18906392
   0.36844389  0.07370849  0.36088912
   0.36839322  0.19701317  0.36094757
   0.90469527  0.82060918  0.68174476
   0.79687965  0.94146601  0.62991900
   0.62922660  0.64020632  0.80288211
   0.63930158  0.63405810  0.92364016
   0.62882611  0.93042399  0.63345961
   0.62938525  0.80718808  0.63291092
   0.93974274  0.63663485  0.78643189
   0.81685101  0.63625587  0.91079964
   0.79666287  0.63088208  0.63152855
   0.90976587  0.60207771  0.67115748
   0.62883853  0.92770775  0.80300368
   0.63915541  0.80310955  0.92384675
   0.94052002  0.75518294  0.56767136
 
 position of ions in cartesian coordinates  (Angst):
   7.51505000  6.30688000  4.39130000
  29.35375000 15.00900000 10.36601000
   9.17283000  3.44523000  4.39043000
   9.23495000  5.30398000  1.80431000
  10.81933000  6.27291000  4.38755000
  27.68080000 17.81023000 10.55434000
  26.04777000 15.00218000 10.56171000
  27.74903000 15.88747000 13.09884000
  22.77661000  5.00855000  6.67576000
  15.97560000 17.33296000  7.13728000
  21.17361000 12.12482000 13.99364000
  14.04271000  8.07968000  2.45163000
  18.47519000 15.70560000  2.45209000
  18.48724000  7.50649000 13.99342000
  25.46388000  9.62272000  6.67979000
  11.39096000  9.44047000  7.12852000
  15.97083000 12.06593000 13.92655000
  22.75876000  8.11881000  2.26999000
  21.09393000 17.27016000  6.76013000
  13.97487000  5.03134000  6.76162000
  14.28280000 16.48300000  8.77716000
  21.08311000  4.14611000  8.29715000
  22.93347000 13.17516000 12.55186000
  15.81261000  9.11400000  1.00889000
  15.72455000  4.01298000  8.25007000
  22.84348000 16.25169000  8.24900000
  14.26654000 13.05326000 12.38874000
  21.05884000  9.10354000  0.73178000
  25.38120000 11.52960000  8.29197000
  11.29911000 11.33434000  8.76251000
  18.44274000  5.45712000 12.55208000
  18.45072000 13.65556000  1.00936000
  29.16478000 14.28280000  8.05705000
  22.90192000  4.03165000  7.14073000
  15.11136000 17.93821000  7.40766000
  22.03283000 12.62526000 14.43852000
  13.96761000  8.04227000  1.36574000
  18.47135000 15.78917000  1.36619000
  18.47595000  6.51238000 14.43862000
  26.37698000 10.00199000  7.13685000
  10.43934000  9.89835000  7.39493000
  15.09385000 12.57414000 14.32488000
  22.88183000  8.04527000  1.19021000
  21.95455000 17.84878000  7.09265000
  13.89696000  3.99701000  7.09356000
  14.17415000 17.46753000  8.32272000
  21.96280000  3.55559000  8.04589000
  23.01099000 13.20743000 13.63770000
  14.95039000  8.61839000  0.56421000
  14.86428000  3.43375000  7.91788000
  22.92202000 17.28585000  7.91696000
  14.14438000 13.12416000 13.46945000
  21.93499000  8.59348000  0.33554000
  26.32934000 11.05959000  8.03490000
  10.38857000 10.95160000  8.30099000
  18.45270000  5.37431000 13.63797000
  18.45598000 14.65010000  0.56480000
   6.66049000  3.73247000  5.81169000
   5.66993000  3.24877000  6.80142000
  11.80162000  6.78883000  1.64861000
  12.86085000  7.40321000  0.78288000
   9.21172000  2.33930000  1.64882000
   9.20117000  1.11490000  0.78305000
   9.32737000  8.31915000  5.80204000
   9.25881000  9.41572000  6.79172000
   6.68102000  6.79474000  1.56514000
   5.66065000  7.38770000  0.66997000
  11.76598000  3.83119000  5.78000000
  12.80056000  3.22938000  6.67355000
  30.32612000 17.71550000  9.53215000
  31.39992000 18.24387000  8.64418000
  25.15937000 14.47452000 13.34180000
  24.11706000 13.84805000 14.22012000
  25.07465000 17.43848000  9.19708000
  24.02305000 18.05045000  8.33005000
  30.32566000 14.38291000 13.11788000
  31.36641000 13.77931000 13.99181000
  27.45616000 12.76917000  9.48065000
  27.51080000 11.55749000  8.61773000
  27.69111000 18.83264000 13.34322000
  27.72111000 20.04859000 14.22082000
   9.13828000  5.35765000  3.80859000
  27.77977000 15.87112000 11.07369000
   6.44973000  4.87001000  5.22521000
   7.68837000  3.00197000  5.58237000
  10.83644000  6.18841000  1.06446000
  11.94360000  6.91346000  2.91142000
   9.17067000  2.15432000  2.91160000
   9.25942000  3.47505000  1.06461000
   8.23485000  7.94667000  5.20852000
  10.47060000  7.78289000  5.57636000
   7.68278000  6.20752000  1.02658000
   6.50702000  6.90000000  2.84615000
  10.79417000  3.08021000  5.43279000
  11.93799000  5.04749000  5.43367000
  30.54318000 16.68801000 10.26292000
  29.20523000 18.34245000  9.48274000
  24.93810000 14.44944000 12.08651000
  26.18651000 14.98860000 13.90439000
  26.05167000 18.18499000  9.53604000
  24.91327000 16.21622000  9.52778000
  30.45059000 14.30566000 11.83887000
  29.34596000 14.95590000 13.71109000
  26.33412000 13.39647000  9.50697000
  28.51012000 13.14610000 10.10354000
  27.59998000 19.03634000 12.08834000
  27.75446000 17.68642000 13.90750000
  29.53493000 15.04236000  8.54567000
 


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


 k-point  1 :   0.2500 0.2500 0.2500  plane waves:  118638
 k-point  2 :  -0.2500 0.2500 0.2500  plane waves:  118699
 k-point  3 :   0.2500-0.2500 0.2500  plane waves:  118674
 k-point  4 :  -0.2500-0.2500 0.2500  plane waves:  118674

 maximum and minimum number of plane-waves per node :      5971     5902

 maximum number of plane-waves:    118699
 maximum index in each direction: 
   IXMAX=   34   IYMAX=   34   IZMAX=   34
   IXMIN=  -34   IYMIN=  -34   IZMIN=  -34

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

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


 total amount of memory used by VASP on root node   241339. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      27440. kBytes
   fftplans  :      11936. kBytes
   grid      :      35616. kBytes
   one-center:        186. kBytes
   wavefun   :     136161. kBytes
 
     INWAV:  cpu time   14.2935: real time   14.3037
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 69   NGY = 69   NGZ = 69
  (NGX  =280   NGY  =280   NGZ  =280)
  gives a total of 328509 points

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


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


 Maximum index for augmentation-charges          757 (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    0.0052: real time    0.0052


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


    POTLOK:  cpu time    0.6298: real time    0.6299
    SETDIJ:  cpu time    0.0248: real time    0.0248
    TRIAL :  cpu time   17.4488: real time   17.4588
    CORREC:  cpu time    4.9264: real time    4.9275
    CHARGE:  cpu time    1.1484: real time    1.1486
    --------------------------------------------
      LOOP:  cpu time   24.2191: real time   24.2324

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7471708E+03  (-0.3811474E-08)
 number of electron     477.0000017 magnetization       5.0000000
 augmentation part       80.6697502 magnetization       2.3695171

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       286.98061266
  Ewald energy   TEWEN  =     33920.53636821
  -Hartree energ DENC   =    -63112.81899277
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1977.35400435
  PAW double counting   =     46946.00362331   -48141.35211188
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -6070.06752897
  atomic energy  EATOM  =     33446.19320407
  ---------------------------------------------------
  free energy    TOTEN  =      -747.17082102 eV

  energy without entropy =     -747.17082102  energy(sigma->0) =     -747.17082102


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




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


    POTLOK:  cpu time    0.6286: real time    0.6288
    SETDIJ:  cpu time    0.0243: real time    0.0243
    TRIAL :  cpu time   17.3512: real time   17.3560
    CORREC:  cpu time    4.9404: real time    4.9415
    CHARGE:  cpu time    1.1484: real time    1.1486
    --------------------------------------------
      LOOP:  cpu time   24.0937: real time   24.1002

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1433364E-08  (-0.2658790E-08)
 number of electron     477.0000017 magnetization       5.0000000
 augmentation part       80.6697518 magnetization       2.3695181

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       286.98061266
  Ewald energy   TEWEN  =     33920.53636821
  -Hartree energ DENC   =    -63112.81804568
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1977.35399349
  PAW double counting   =     46946.00608222   -48141.35470511
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -6070.06833088
  atomic energy  EATOM  =     33446.19320407
  ---------------------------------------------------
  free energy    TOTEN  =      -747.17082101 eV

  energy without entropy =     -747.17082101  energy(sigma->0) =     -747.17082101


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


  average scaling for gradient   0.9870


 average (electrostatic) potential at core
  the test charge radii are     0.9956  0.9521  0.5201  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -82.8907       2 -83.5575       3 -41.8135       4 -41.9217       5 -41.8119
       6 -41.7299       7 -41.7595       8 -41.9699       9 -40.8360      10 -40.7295
      11 -40.9362      12 -40.9289      13 -40.9203      14 -40.9298      15 -40.8948
      16 -40.8038      17 -40.8296      18 -40.8997      19 -40.8731      20 -40.8733
      21 -40.6941      22 -40.7058      23 -40.9147      24 -40.9465      25 -40.8648
      26 -40.8694      27 -40.8853      28 -40.7995      29 -40.7885      30 -40.8597
      31 -40.9063      32 -40.9374      33 -42.7664      34 -57.6404      35 -57.6083
      36 -57.8298      37 -57.8335      38 -57.8248      39 -57.8222      40 -57.7138
      41 -57.6873      42 -57.7149      43 -57.7310      44 -57.7571      45 -57.7572
      46 -57.5976      47 -57.5785      48 -57.8201      49 -57.8398      50 -57.7545
      51 -57.7558      52 -57.7470      53 -57.6848      54 -57.6686      55 -57.7135
      56 -57.8110      57 -57.8299      58 -60.5861      59 -57.9659      60 -60.7988
      61 -58.1607      62 -60.7946      63 -58.1527      64 -60.5666      65 -58.0227
      66 -60.6621      67 -58.0660      68 -60.7120      69 -58.0663      70 -60.3582
      71 -57.8640      72 -60.7780      73 -58.1595      74 -60.6995      75 -58.0661
      76 -60.6847      77 -58.0336      78 -60.4664      79 -57.9697      80 -60.7659
      81 -58.1484      82 -79.1857      83 -79.2807      84 -79.6196      85 -79.3999
      86 -79.5382      87 -79.5389      88 -79.5341      89 -79.5343      90 -79.6340
      91 -79.3883      92 -79.4667      93 -79.7984      94 -79.4512      95 -79.4515
      96 -79.0238      97 -79.1893      98 -79.5024      99 -79.5315     100 -79.4435
     101 -79.4487     102 -79.6472     103 -79.4182     104 -79.2777     105 -79.1955
     106 -79.4879     107 -79.5213     108 -78.4920
 
 
 
 E-fermi :  -2.1443     XC(G=0):  -3.0433     alpha+bet : -1.9755


 spin component 1

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -68.1066      1.00000
      2     -67.7413      1.00000
      3     -42.1223      1.00000
      4     -42.0578      1.00000
      5     -41.7625      1.00000
      6     -41.7479      1.00000
      7     -41.6109      1.00000
      8     -41.5662      1.00000
      9     -25.9860      1.00000
     10     -25.9706      1.00000
     11     -25.9618      1.00000
     12     -25.9430      1.00000
     13     -25.9167      1.00000
     14     -25.9007      1.00000
     15     -25.8944      1.00000
     16     -25.8899      1.00000
     17     -25.8348      1.00000
     18     -25.8139      1.00000
     19     -25.6789      1.00000
     20     -25.5592      1.00000
     21     -23.7636      1.00000
     22     -23.7414      1.00000
     23     -23.7406      1.00000
     24     -23.7193      1.00000
     25     -23.6876      1.00000
     26     -23.6841      1.00000
     27     -23.6739      1.00000
     28     -23.6443      1.00000
     29     -23.5805      1.00000
     30     -23.5474      1.00000
     31     -23.4133      1.00000
     32     -23.2699      1.00000
     33     -22.2365      1.00000
     34     -22.1255      1.00000
     35     -22.1212      1.00000
     36     -20.3736      1.00000
     37     -20.3654      1.00000
     38     -20.3258      1.00000
     39     -20.2624      1.00000
     40     -20.2330      1.00000
     41     -20.1426      1.00000
     42     -18.0635      1.00000
     43     -18.0523      1.00000
     44     -18.0082      1.00000
     45     -18.0040      1.00000
     46     -17.9545      1.00000
     47     -17.8633      1.00000
     48     -17.4528      1.00000
     49     -17.4451      1.00000
     50     -17.4092      1.00000
     51     -17.3565      1.00000
     52     -17.3392      1.00000
     53     -17.2407      1.00000
     54     -15.4194      1.00000
     55     -15.3725      1.00000
     56     -15.3497      1.00000
     57     -15.3169      1.00000
     58     -15.2779      1.00000
     59     -15.1912      1.00000
     60     -13.9545      1.00000
     61     -13.9443      1.00000
     62     -13.9021      1.00000
     63     -13.8473      1.00000
     64     -13.8120      1.00000
     65     -13.7227      1.00000
     66     -13.5677      1.00000
     67     -13.4441      1.00000
     68     -13.4038      1.00000
     69     -13.3521      1.00000
     70     -13.2286      1.00000
     71     -13.1545      1.00000
     72     -12.7006      1.00000
     73     -12.6501      1.00000
     74     -12.6071      1.00000
     75     -12.5908      1.00000
     76     -12.4992      1.00000
     77     -12.4108      1.00000
     78     -11.8580      1.00000
     79     -11.8393      1.00000
     80     -11.7836      1.00000
     81     -11.7568      1.00000
     82     -11.7343      1.00000
     83     -11.7136      1.00000
     84     -11.6819      1.00000
     85     -11.6621      1.00000
     86     -11.5980      1.00000
     87     -11.5604      1.00000
     88     -11.5356      1.00000
     89     -11.5005      1.00000
     90     -11.4428      1.00000
     91     -11.3950      1.00000
     92     -11.3681      1.00000
     93     -11.3191      1.00000
     94     -11.0453      1.00000
     95     -10.8718      1.00000
     96     -10.8577      1.00000
     97     -10.8442      1.00000
     98     -10.8325      1.00000
     99     -10.7778      1.00000
    100     -10.6836      1.00000
    101     -10.5966      1.00000
    102     -10.3057      1.00000
    103     -10.2082      1.00000
    104     -10.1789      1.00000
    105     -10.1694      1.00000
    106     -10.1269      1.00000
    107     -10.1102      1.00000
    108     -10.0955      1.00000
    109     -10.0908      1.00000
    110     -10.0773      1.00000
    111     -10.0246      1.00000
    112      -9.9822      1.00000
    113      -9.9513      1.00000
    114      -9.9383      1.00000
    115      -9.8968      1.00000
    116      -9.8833      1.00000
    117      -9.8550      1.00000
    118      -9.8360      1.00000
    119      -9.8246      1.00000
    120      -9.7914      1.00000
    121      -9.7797      1.00000
    122      -9.7706      1.00000
    123      -9.7649      1.00000
    124      -9.7518      1.00000
    125      -9.7119      1.00000
    126      -9.6817      1.00000
    127      -9.6667      1.00000
    128      -9.6106      1.00000
    129      -9.5915      1.00000
    130      -9.5457      1.00000
    131      -9.5049      1.00000
    132      -9.4579      1.00000
    133      -9.4427      1.00000
    134      -9.3911      1.00000
    135      -9.3619      1.00000
    136      -9.2993      1.00000
    137      -9.2863      1.00000
    138      -9.2396      1.00000
    139      -9.2213      1.00000
    140      -9.2018      1.00000
    141      -9.1666      1.00000
    142      -9.1517      1.00000
    143      -9.1462      1.00000
    144      -9.1368      1.00000
    145      -9.1123      1.00000
    146      -9.0806      1.00000
    147      -9.0545      1.00000
    148      -9.0345      1.00000
    149      -8.9691      1.00000
    150      -8.9313      1.00000
    151      -8.8945      1.00000
    152      -8.8758      1.00000
    153      -8.8359      1.00000
    154      -8.8138      1.00000
    155      -8.7759      1.00000
    156      -8.6972      1.00000
    157      -8.6039      1.00000
    158      -8.5500      1.00000
    159      -8.4748      1.00000
    160      -8.4505      1.00000
    161      -8.4055      1.00000
    162      -8.3942      1.00000
    163      -8.3590      1.00000
    164      -8.3177      1.00000
    165      -8.2589      1.00000
    166      -8.2445      1.00000
    167      -8.2215      1.00000
    168      -8.1962      1.00000
    169      -7.9726      1.00000
    170      -7.9374      1.00000
    171      -7.8925      1.00000
    172      -7.8528      1.00000
    173      -7.8412      1.00000
    174      -7.7923      1.00000
    175      -7.7779      1.00000
    176      -7.7665      1.00000
    177      -7.7003      1.00000
    178      -7.6575      1.00000
    179      -7.6320      1.00000
    180      -7.6114      1.00000
    181      -7.1026      1.00000
    182      -7.0888      1.00000
    183      -7.0397      1.00000
    184      -7.0060      1.00000
    185      -6.9735      1.00000
    186      -6.9100      1.00000
    187      -6.8907      1.00000
    188      -6.8644      1.00000
    189      -6.8180      1.00000
    190      -6.7092      1.00000
    191      -6.6796      1.00000
    192      -6.6717      1.00000
    193      -6.5634      1.00000
    194      -6.5558      1.00000
    195      -6.5302      1.00000
    196      -6.4009      1.00000
    197      -6.3579      1.00000
    198      -6.3336      1.00000
    199      -6.3020      1.00000
    200      -6.2400      1.00000
    201      -6.2241      1.00000
    202      -6.1923      1.00000
    203      -6.1789      1.00000
    204      -6.0869      1.00000
    205      -5.9970      1.00000
    206      -5.9255      1.00000
    207      -5.8915      1.00000
    208      -5.8678      1.00000
    209      -5.8451      1.00000
    210      -5.8152      1.00000
    211      -5.7667      1.00000
    212      -5.7625      1.00000
    213      -5.7375      1.00000
    214      -5.7277      1.00000
    215      -5.7187      1.00000
    216      -5.6721      1.00000
    217      -5.6598      1.00000
    218      -5.6302      1.00000
    219      -5.6126      1.00000
    220      -5.5976      1.00000
    221      -5.5537      1.00000
    222      -5.5308      1.00000
    223      -5.4533      1.00000
    224      -5.4454      1.00000
    225      -5.4258      1.00000
    226      -5.4128      1.00000
    227      -5.3746      1.00000
    228      -5.3602      1.00000
    229      -5.3485      1.00000
    230      -5.3356      1.00000
    231      -5.3343      1.00000
    232      -5.2918      1.00000
    233      -5.2627      1.00000
    234      -5.2329      1.00000
    235      -5.2111      1.00000
    236      -5.1210      1.00000
    237      -2.8209      1.00000
    238      -2.6676      1.00000
    239      -2.6026      1.00000
    240      -2.5368      1.00000
    241      -2.2356      1.00000
    242      -1.7407      0.00000
    243      -1.7115      0.00000
    244      -1.6713      0.00000
    245      -1.6628      0.00000
    246      -1.6446      0.00000
    247      -1.5861      0.00000
    248      -1.3124      0.00000
    249      -1.2304      0.00000
    250      -1.0002      0.00000
    251      -0.9647      0.00000
    252      -0.2566      0.00000
    253      -0.1925      0.00000
    254      -0.1817      0.00000
    255      -0.1773      0.00000
    256      -0.1211      0.00000
    257      -0.0907      0.00000
    258      -0.0805      0.00000
    259      -0.0366      0.00000
    260       0.0153      0.00000
    261       0.0365      0.00000
    262       0.0614      0.00000
    263       0.1566      0.00000
    264       0.2072      0.00000
    265       0.3181      0.00000
    266       0.6205      0.00000
    267       0.7166      0.00000
    268       0.8554      0.00000
    269       0.9304      0.00000
    270       0.9541      0.00000
    271       1.0494      0.00000
    272       1.0893      0.00000
    273       1.1939      0.00000
    274       1.3600      0.00000
    275       1.3934      0.00000
    276       1.4275      0.00000
    277       1.4905      0.00000
    278       1.5683      0.00000
    279       1.6114      0.00000
    280       1.6259      0.00000
    281       1.7151      0.00000
    282       1.7277      0.00000
    283       1.7705      0.00000
    284       1.8164      0.00000
    285       1.8658      0.00000
    286       1.8901      0.00000
    287       1.9111      0.00000
    288       1.9574      0.00000
    289       1.9757      0.00000
    290       2.0072      0.00000
    291       2.0200      0.00000
    292       2.0528      0.00000
    293       2.0885      0.00000
    294       2.1735      0.00000
    295       2.2129      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -68.1066      1.00000
      2     -67.7413      1.00000
      3     -42.1223      1.00000
      4     -42.0578      1.00000
      5     -41.7625      1.00000
      6     -41.7479      1.00000
      7     -41.6109      1.00000
      8     -41.5662      1.00000
      9     -25.9860      1.00000
     10     -25.9706      1.00000
     11     -25.9618      1.00000
     12     -25.9430      1.00000
     13     -25.9167      1.00000
     14     -25.9007      1.00000
     15     -25.8944      1.00000
     16     -25.8899      1.00000
     17     -25.8348      1.00000
     18     -25.8139      1.00000
     19     -25.6789      1.00000
     20     -25.5592      1.00000
     21     -23.7636      1.00000
     22     -23.7414      1.00000
     23     -23.7406      1.00000
     24     -23.7193      1.00000
     25     -23.6876      1.00000
     26     -23.6841      1.00000
     27     -23.6739      1.00000
     28     -23.6443      1.00000
     29     -23.5805      1.00000
     30     -23.5474      1.00000
     31     -23.4133      1.00000
     32     -23.2699      1.00000
     33     -22.2365      1.00000
     34     -22.1255      1.00000
     35     -22.1212      1.00000
     36     -20.3736      1.00000
     37     -20.3654      1.00000
     38     -20.3258      1.00000
     39     -20.2624      1.00000
     40     -20.2331      1.00000
     41     -20.1426      1.00000
     42     -18.0631      1.00000
     43     -18.0519      1.00000
     44     -18.0086      1.00000
     45     -18.0037      1.00000
     46     -17.9552      1.00000
     47     -17.8634      1.00000
     48     -17.4528      1.00000
     49     -17.4451      1.00000
     50     -17.4092      1.00000
     51     -17.3565      1.00000
     52     -17.3392      1.00000
     53     -17.2407      1.00000
     54     -15.4034      1.00000
     55     -15.3809      1.00000
     56     -15.3463      1.00000
     57     -15.3129      1.00000
     58     -15.2929      1.00000
     59     -15.1933      1.00000
     60     -13.9548      1.00000
     61     -13.9448      1.00000
     62     -13.9022      1.00000
     63     -13.8481      1.00000
     64     -13.8134      1.00000
     65     -13.7236      1.00000
     66     -13.5262      1.00000
     67     -13.4544      1.00000
     68     -13.3963      1.00000
     69     -13.3591      1.00000
     70     -13.2612      1.00000
     71     -13.1603      1.00000
     72     -12.6851      1.00000
     73     -12.6450      1.00000
     74     -12.6083      1.00000
     75     -12.5923      1.00000
     76     -12.5044      1.00000
     77     -12.4119      1.00000
     78     -11.8600      1.00000
     79     -11.8419      1.00000
     80     -11.7819      1.00000
     81     -11.7489      1.00000
     82     -11.7348      1.00000
     83     -11.7238      1.00000
     84     -11.6737      1.00000
     85     -11.6552      1.00000
     86     -11.6094      1.00000
     87     -11.5588      1.00000
     88     -11.5335      1.00000
     89     -11.5010      1.00000
     90     -11.4432      1.00000
     91     -11.3949      1.00000
     92     -11.3686      1.00000
     93     -11.3156      1.00000
     94     -11.0473      1.00000
     95     -10.8717      1.00000
     96     -10.8580      1.00000
     97     -10.8439      1.00000
     98     -10.8329      1.00000
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    150      -8.9321      1.00000
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    275       1.4347      0.00000
    276       1.5082      0.00000
    277       1.5637      0.00000
    278       1.6060      0.00000
    279       1.6355      0.00000
    280       1.6864      0.00000
    281       1.7219      0.00000
    282       1.7762      0.00000
    283       1.8014      0.00000
    284       1.8263      0.00000
    285       1.8474      0.00000
    286       1.8873      0.00000
    287       1.9017      0.00000
    288       1.9292      0.00000
    289       1.9620      0.00000
    290       1.9891      0.00000
    291       2.0215      0.00000
    292       2.0479      0.00000
    293       2.0659      0.00000
    294       2.0995      0.00000
    295       2.1349      0.00000

 k-point     3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
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      2     -67.7413      1.00000
      3     -42.1223      1.00000
      4     -42.0578      1.00000
      5     -41.7625      1.00000
      6     -41.7479      1.00000
      7     -41.6109      1.00000
      8     -41.5662      1.00000
      9     -25.9860      1.00000
     10     -25.9706      1.00000
     11     -25.9618      1.00000
     12     -25.9430      1.00000
     13     -25.9167      1.00000
     14     -25.9007      1.00000
     15     -25.8944      1.00000
     16     -25.8899      1.00000
     17     -25.8348      1.00000
     18     -25.8139      1.00000
     19     -25.6789      1.00000
     20     -25.5592      1.00000
     21     -23.7636      1.00000
     22     -23.7414      1.00000
     23     -23.7406      1.00000
     24     -23.7193      1.00000
     25     -23.6876      1.00000
     26     -23.6841      1.00000
     27     -23.6739      1.00000
     28     -23.6443      1.00000
     29     -23.5805      1.00000
     30     -23.5474      1.00000
     31     -23.4133      1.00000
     32     -23.2699      1.00000
     33     -22.2365      1.00000
     34     -22.1255      1.00000
     35     -22.1212      1.00000
     36     -20.3736      1.00000
     37     -20.3654      1.00000
     38     -20.3258      1.00000
     39     -20.2624      1.00000
     40     -20.2330      1.00000
     41     -20.1426      1.00000
     42     -18.0628      1.00000
     43     -18.0522      1.00000
     44     -18.0085      1.00000
     45     -18.0040      1.00000
     46     -17.9550      1.00000
     47     -17.8633      1.00000
     48     -17.4528      1.00000
     49     -17.4451      1.00000
     50     -17.4093      1.00000
     51     -17.3565      1.00000
     52     -17.3392      1.00000
     53     -17.2407      1.00000
     54     -15.4030      1.00000
     55     -15.3771      1.00000
     56     -15.3540      1.00000
     57     -15.3163      1.00000
     58     -15.2876      1.00000
     59     -15.1914      1.00000
     60     -13.9550      1.00000
     61     -13.9442      1.00000
     62     -13.9033      1.00000
     63     -13.8481      1.00000
     64     -13.8127      1.00000
     65     -13.7231      1.00000
     66     -13.5156      1.00000
     67     -13.4662      1.00000
     68     -13.4068      1.00000
     69     -13.3619      1.00000
     70     -13.2528      1.00000
     71     -13.1525      1.00000
     72     -12.6804      1.00000
     73     -12.6546      1.00000
     74     -12.6076      1.00000
     75     -12.5921      1.00000
     76     -12.5031      1.00000
     77     -12.4114      1.00000
     78     -11.8692      1.00000
     79     -11.8224      1.00000
     80     -11.7950      1.00000
     81     -11.7411      1.00000
     82     -11.7345      1.00000
     83     -11.7124      1.00000
     84     -11.6909      1.00000
     85     -11.6775      1.00000
     86     -11.5962      1.00000
     87     -11.5526      1.00000
     88     -11.5228      1.00000
     89     -11.4750      1.00000
     90     -11.4646      1.00000
     91     -11.4229      1.00000
     92     -11.3553      1.00000
     93     -11.3108      1.00000
     94     -11.0508      1.00000
     95     -10.8740      1.00000
     96     -10.8547      1.00000
     97     -10.8429      1.00000
     98     -10.8327      1.00000
     99     -10.7762      1.00000
    100     -10.6842      1.00000
    101     -10.5985      1.00000
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    226      -5.4073      1.00000
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    238      -2.6678      1.00000
    239      -2.6056      1.00000
    240      -2.5436      1.00000
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    242      -1.7513      0.00000
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    244      -1.6741      0.00000
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    248      -1.3143      0.00000
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    250      -0.9998      0.00000
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    260       0.0268      0.00000
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    262       0.0987      0.00000
    263       0.1479      0.00000
    264       0.1818      0.00000
    265       0.3038      0.00000
    266       0.6151      0.00000
    267       0.7139      0.00000
    268       0.8215      0.00000
    269       0.8516      0.00000
    270       0.9457      0.00000
    271       1.0685      0.00000
    272       1.1579      0.00000
    273       1.2659      0.00000
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    275       1.3564      0.00000
    276       1.4970      0.00000
    277       1.5432      0.00000
    278       1.6073      0.00000
    279       1.6181      0.00000
    280       1.6886      0.00000
    281       1.7494      0.00000
    282       1.7732      0.00000
    283       1.8012      0.00000
    284       1.8190      0.00000
    285       1.8618      0.00000
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    288       1.9313      0.00000
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    290       1.9725      0.00000
    291       2.0106      0.00000
    292       2.0319      0.00000
    293       2.0577      0.00000
    294       2.0833      0.00000
    295       2.1363      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -68.1066      1.00000
      2     -67.7413      1.00000
      3     -42.1223      1.00000
      4     -42.0578      1.00000
      5     -41.7625      1.00000
      6     -41.7479      1.00000
      7     -41.6109      1.00000
      8     -41.5662      1.00000
      9     -25.9860      1.00000
     10     -25.9706      1.00000
     11     -25.9618      1.00000
     12     -25.9430      1.00000
     13     -25.9167      1.00000
     14     -25.9007      1.00000
     15     -25.8944      1.00000
     16     -25.8899      1.00000
     17     -25.8348      1.00000
     18     -25.8139      1.00000
     19     -25.6789      1.00000
     20     -25.5592      1.00000
     21     -23.7636      1.00000
     22     -23.7414      1.00000
     23     -23.7406      1.00000
     24     -23.7193      1.00000
     25     -23.6876      1.00000
     26     -23.6841      1.00000
     27     -23.6739      1.00000
     28     -23.6443      1.00000
     29     -23.5805      1.00000
     30     -23.5474      1.00000
     31     -23.4133      1.00000
     32     -23.2699      1.00000
     33     -22.2365      1.00000
     34     -22.1255      1.00000
     35     -22.1212      1.00000
     36     -20.3736      1.00000
     37     -20.3654      1.00000
     38     -20.3258      1.00000
     39     -20.2624      1.00000
     40     -20.2330      1.00000
     41     -20.1426      1.00000
     42     -18.0628      1.00000
     43     -18.0523      1.00000
     44     -18.0082      1.00000
     45     -18.0044      1.00000
     46     -17.9547      1.00000
     47     -17.8635      1.00000
     48     -17.4528      1.00000
     49     -17.4451      1.00000
     50     -17.4093      1.00000
     51     -17.3565      1.00000
     52     -17.3392      1.00000
     53     -17.2407      1.00000
     54     -15.4119      1.00000
     55     -15.3616      1.00000
     56     -15.3529      1.00000
     57     -15.3293      1.00000
     58     -15.2787      1.00000
     59     -15.1950      1.00000
     60     -13.9551      1.00000
     61     -13.9443      1.00000
     62     -13.9030      1.00000
     63     -13.8474      1.00000
     64     -13.8125      1.00000
     65     -13.7238      1.00000
     66     -13.5367      1.00000
     67     -13.4349      1.00000
     68     -13.4055      1.00000
     69     -13.3770      1.00000
     70     -13.2314      1.00000
     71     -13.1708      1.00000
     72     -12.6852      1.00000
     73     -12.6460      1.00000
     74     -12.6111      1.00000
     75     -12.5940      1.00000
     76     -12.5003      1.00000
     77     -12.4125      1.00000
     78     -11.8716      1.00000
     79     -11.8248      1.00000
     80     -11.7915      1.00000
     81     -11.7456      1.00000
     82     -11.7344      1.00000
     83     -11.7154      1.00000
     84     -11.6781      1.00000
     85     -11.6639      1.00000
     86     -11.6071      1.00000
     87     -11.5656      1.00000
     88     -11.5171      1.00000
     89     -11.4834      1.00000
     90     -11.4632      1.00000
     91     -11.4191      1.00000
     92     -11.3545      1.00000
     93     -11.3065      1.00000
     94     -11.0517      1.00000
     95     -10.8736      1.00000
     96     -10.8547      1.00000
     97     -10.8428      1.00000
     98     -10.8332      1.00000
     99     -10.7778      1.00000
    100     -10.6836      1.00000
    101     -10.5985      1.00000
    102     -10.3048      1.00000
    103     -10.2028      1.00000
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    106     -10.1300      1.00000
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    110     -10.0724      1.00000
    111     -10.0152      1.00000
    112      -9.9885      1.00000
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    114      -9.9192      1.00000
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    120      -9.7967      1.00000
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    126      -9.6796      1.00000
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    128      -9.6054      1.00000
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    130      -9.5480      1.00000
    131      -9.5066      1.00000
    132      -9.4709      1.00000
    133      -9.4426      1.00000
    134      -9.4000      1.00000
    135      -9.3556      1.00000
    136      -9.2926      1.00000
    137      -9.2776      1.00000
    138      -9.2710      1.00000
    139      -9.2257      1.00000
    140      -9.1909      1.00000
    141      -9.1678      1.00000
    142      -9.1499      1.00000
    143      -9.1405      1.00000
    144      -9.1202      1.00000
    145      -9.1125      1.00000
    146      -9.0799      1.00000
    147      -9.0550      1.00000
    148      -9.0342      1.00000
    149      -8.9669      1.00000
    150      -8.9336      1.00000
    151      -8.8790      1.00000
    152      -8.8601      1.00000
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    154      -8.8125      1.00000
    155      -8.7904      1.00000
    156      -8.6984      1.00000
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    158      -8.5451      1.00000
    159      -8.4727      1.00000
    160      -8.4316      1.00000
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    162      -8.3768      1.00000
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    172      -7.8554      1.00000
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    176      -7.7592      1.00000
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    194      -6.5563      1.00000
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    196      -6.4011      1.00000
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    198      -6.3335      1.00000
    199      -6.3021      1.00000
    200      -6.2359      1.00000
    201      -6.2285      1.00000
    202      -6.1929      1.00000
    203      -6.1789      1.00000
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    205      -5.9973      1.00000
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    224      -5.4408      1.00000
    225      -5.4246      1.00000
    226      -5.4116      1.00000
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    230      -5.3346      1.00000
    231      -5.3333      1.00000
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    236      -5.1204      1.00000
    237      -2.8104      1.00000
    238      -2.6677      1.00000
    239      -2.6054      1.00000
    240      -2.5437      1.00000
    241      -2.2433      1.00000
    242      -1.7480      0.00000
    243      -1.7121      0.00000
    244      -1.6781      0.00000
    245      -1.6634      0.00000
    246      -1.6014      0.00000
    247      -1.5894      0.00000
    248      -1.3174      0.00000
    249      -1.2494      0.00000
    250      -1.0001      0.00000
    251      -0.9645      0.00000
    252      -0.2335      0.00000
    253      -0.1932      0.00000
    254      -0.1910      0.00000
    255      -0.1809      0.00000
    256      -0.1213      0.00000
    257      -0.0900      0.00000
    258      -0.0815      0.00000
    259      -0.0420      0.00000
    260       0.0273      0.00000
    261       0.0419      0.00000
    262       0.0650      0.00000
    263       0.1709      0.00000
    264       0.2145      0.00000
    265       0.2859      0.00000
    266       0.6149      0.00000
    267       0.6989      0.00000
    268       0.8389      0.00000
    269       0.8521      0.00000
    270       0.9423      0.00000
    271       1.0912      0.00000
    272       1.1964      0.00000
    273       1.2118      0.00000
    274       1.3096      0.00000
    275       1.3511      0.00000
    276       1.4917      0.00000
    277       1.5542      0.00000
    278       1.5759      0.00000
    279       1.6203      0.00000
    280       1.6971      0.00000
    281       1.7374      0.00000
    282       1.7623      0.00000
    283       1.7938      0.00000
    284       1.8392      0.00000
    285       1.8583      0.00000
    286       1.8928      0.00000
    287       1.9183      0.00000
    288       1.9282      0.00000
    289       1.9637      0.00000
    290       1.9987      0.00000
    291       2.0060      0.00000
    292       2.0356      0.00000
    293       2.0846      0.00000
    294       2.1055      0.00000
    295       2.1292      0.00000

 spin component 2

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -66.3564      1.00000
      2     -65.5026      1.00000
      3     -40.6612      1.00000
      4     -40.5872      1.00000
      5     -39.7235      1.00000
      6     -39.5190      1.00000
      7     -39.4294      1.00000
      8     -39.1962      1.00000
      9     -25.9840      1.00000
     10     -25.9698      1.00000
     11     -25.9609      1.00000
     12     -25.9426      1.00000
     13     -25.8985      1.00000
     14     -25.8936      1.00000
     15     -25.8827      1.00000
     16     -25.8703      1.00000
     17     -25.7956      1.00000
     18     -25.7693      1.00000
     19     -25.6524      1.00000
     20     -25.5366      1.00000
     21     -23.7625      1.00000
     22     -23.7405      1.00000
     23     -23.7400      1.00000
     24     -23.7190      1.00000
     25     -23.6860      1.00000
     26     -23.6736      1.00000
     27     -23.6725      1.00000
     28     -23.6382      1.00000
     29     -23.5607      1.00000
     30     -23.5255      1.00000
     31     -23.3958      1.00000
     32     -23.2540      1.00000
     33     -22.2597      1.00000
     34     -22.1427      1.00000
     35     -22.0845      1.00000
     36     -20.3734      1.00000
     37     -20.3653      1.00000
     38     -20.3257      1.00000
     39     -20.2465      1.00000
     40     -20.2160      1.00000
     41     -20.1304      1.00000
     42     -18.0629      1.00000
     43     -18.0518      1.00000
     44     -18.0037      1.00000
     45     -17.9828      1.00000
     46     -17.9269      1.00000
     47     -17.8427      1.00000
     48     -17.4527      1.00000
     49     -17.4449      1.00000
     50     -17.4092      1.00000
     51     -17.3388      1.00000
     52     -17.3211      1.00000
     53     -17.2275      1.00000
     54     -15.4032      1.00000
     55     -15.3538      1.00000
     56     -15.3325      1.00000
     57     -15.3104      1.00000
     58     -15.2336      1.00000
     59     -15.1512      1.00000
     60     -13.9543      1.00000
     61     -13.9442      1.00000
     62     -13.9018      1.00000
     63     -13.8383      1.00000
     64     -13.8030      1.00000
     65     -13.7156      1.00000
     66     -13.5548      1.00000
     67     -13.4282      1.00000
     68     -13.3839      1.00000
     69     -13.3341      1.00000
     70     -13.1782      1.00000
     71     -13.1080      1.00000
     72     -12.6977      1.00000
     73     -12.6489      1.00000
     74     -12.6014      1.00000
     75     -12.5728      1.00000
     76     -12.4780      1.00000
     77     -12.3930      1.00000
     78     -11.8527      1.00000
     79     -11.8337      1.00000
     80     -11.7786      1.00000
     81     -11.7484      1.00000
     82     -11.7321      1.00000
     83     -11.6960      1.00000
     84     -11.6611      1.00000
     85     -11.6518      1.00000
     86     -11.5694      1.00000
     87     -11.5406      1.00000
     88     -11.5192      1.00000
     89     -11.4681      1.00000
     90     -11.4107      1.00000
     91     -11.3884      1.00000
     92     -11.3325      1.00000
     93     -11.2778      1.00000
     94     -10.9999      1.00000
     95     -10.8453      1.00000
     96     -10.8379      1.00000
     97     -10.8316      1.00000
     98     -10.8277      1.00000
     99     -10.7762      1.00000
    100     -10.6422      1.00000
    101     -10.5558      1.00000
    102     -10.2221      1.00000
    103     -10.2022      1.00000
    104     -10.1717      1.00000
    105     -10.1321      1.00000
    106     -10.0971      1.00000
    107     -10.0812      1.00000
    108     -10.0726      1.00000
    109     -10.0608      1.00000
    110     -10.0406      1.00000
    111      -9.9956      1.00000
    112      -9.9593      1.00000
    113      -9.9023      1.00000
    114      -9.8866      1.00000
    115      -9.8640      1.00000
    116      -9.8498      1.00000
    117      -9.8243      1.00000
    118      -9.8053      1.00000
    119      -9.7949      1.00000
    120      -9.7828      1.00000
    121      -9.7666      1.00000
    122      -9.7594      1.00000
    123      -9.7462      1.00000
    124      -9.7379      1.00000
    125      -9.6950      1.00000
    126      -9.6646      1.00000
    127      -9.6546      1.00000
    128      -9.5916      1.00000
    129      -9.5747      1.00000
    130      -9.5312      1.00000
    131      -9.4858      1.00000
    132      -9.4385      1.00000
    133      -9.4146      1.00000
    134      -9.3682      1.00000
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    137      -9.2744      1.00000
    138      -9.2256      1.00000
    139      -9.2132      1.00000
    140      -9.1908      1.00000
    141      -9.1580      1.00000
    142      -9.1464      1.00000
    143      -9.1428      1.00000
    144      -9.1334      1.00000
    145      -9.1082      1.00000
    146      -9.0763      1.00000
    147      -9.0499      1.00000
    148      -9.0288      1.00000
    149      -8.9515      1.00000
    150      -8.9112      1.00000
    151      -8.8897      1.00000
    152      -8.8652      1.00000
    153      -8.8302      1.00000
    154      -8.8050      1.00000
    155      -8.7669      1.00000
    156      -8.6873      1.00000
    157      -8.5938      1.00000
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    159      -8.4607      1.00000
    160      -8.4259      1.00000
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    169      -7.9442      1.00000
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    176      -7.7282      1.00000
    177      -7.6638      1.00000
    178      -7.6195      1.00000
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    180      -7.5811      1.00000
    181      -7.1012      1.00000
    182      -7.0875      1.00000
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    184      -6.9958      1.00000
    185      -6.9645      1.00000
    186      -6.8795      1.00000
    187      -6.8335      1.00000
    188      -6.7804      1.00000
    189      -6.7149      1.00000
    190      -6.6689      1.00000
    191      -6.6401      1.00000
    192      -6.6183      1.00000
    193      -6.5110      1.00000
    194      -6.4974      1.00000
    195      -6.4585      1.00000
    196      -6.3763      1.00000
    197      -6.3205      1.00000
    198      -6.3042      1.00000
    199      -6.2690      1.00000
    200      -6.2308      1.00000
    201      -6.2136      1.00000
    202      -6.1245      1.00000
    203      -6.1133      1.00000
    204      -6.0476      1.00000
    205      -5.9831      1.00000
    206      -5.8961      1.00000
    207      -5.8749      1.00000
    208      -5.8447      1.00000
    209      -5.8260      1.00000
    210      -5.8029      1.00000
    211      -5.7463      1.00000
    212      -5.7397      1.00000
    213      -5.7207      1.00000
    214      -5.7094      1.00000
    215      -5.6862      1.00000
    216      -5.6506      1.00000
    217      -5.6278      1.00000
    218      -5.6144      1.00000
    219      -5.5903      1.00000
    220      -5.5686      1.00000
    221      -5.5354      1.00000
    222      -5.4841      1.00000
    223      -5.4437      1.00000
    224      -5.4394      1.00000
    225      -5.4193      1.00000
    226      -5.3734      1.00000
    227      -5.3617      1.00000
    228      -5.3449      1.00000
    229      -5.3402      1.00000
    230      -5.3329      1.00000
    231      -5.2995      1.00000
    232      -5.2903      1.00000
    233      -5.2152      1.00000
    234      -5.1835      1.00000
    235      -5.1756      1.00000
    236      -5.0831      1.00000
    237      -1.8729      0.00000
    238      -1.7328      0.00000
    239      -1.6984      0.00000
    240      -1.6493      0.00000
    241      -1.6065      0.00000
    242      -1.5673      0.00000
    243      -0.7775      0.00000
    244      -0.7145      0.00000
    245      -0.5024      0.00000
    246      -0.4078      0.00000
    247      -0.3562      0.00000
    248      -0.2810      0.00000
    249      -0.2415      0.00000
    250      -0.1921      0.00000
    251      -0.1810      0.00000
    252      -0.1632      0.00000
    253      -0.1206      0.00000
    254      -0.0608      0.00000
    255      -0.0392      0.00000
    256      -0.0203      0.00000
    257       0.0216      0.00000
    258       0.0597      0.00000
    259       0.1278      0.00000
    260       0.1709      0.00000
    261       0.1994      0.00000
    262       0.2768      0.00000
    263       0.3962      0.00000
    264       0.5008      0.00000
    265       0.7401      0.00000
    266       0.7959      0.00000
    267       0.8688      0.00000
    268       0.9518      0.00000
    269       1.0113      0.00000
    270       1.0411      0.00000
    271       1.0987      0.00000
    272       1.1982      0.00000
    273       1.2418      0.00000
    274       1.3958      0.00000
    275       1.4120      0.00000
    276       1.4565      0.00000
    277       1.5100      0.00000
    278       1.5863      0.00000
    279       1.6375      0.00000
    280       1.6393      0.00000
    281       1.7303      0.00000
    282       1.7472      0.00000
    283       1.7887      0.00000
    284       1.8265      0.00000
    285       1.8980      0.00000
    286       1.9121      0.00000
    287       1.9555      0.00000
    288       1.9894      0.00000
    289       2.0139      0.00000
    290       2.0398      0.00000
    291       2.0951      0.00000
    292       2.1537      0.00000
    293       2.1743      0.00000
    294       2.2402      0.00000
    295       2.2720      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -66.3564      1.00000
      2     -65.5026      1.00000
      3     -40.6612      1.00000
      4     -40.5872      1.00000
      5     -39.7235      1.00000
      6     -39.5190      1.00000
      7     -39.4294      1.00000
      8     -39.1962      1.00000
      9     -25.9840      1.00000
     10     -25.9698      1.00000
     11     -25.9609      1.00000
     12     -25.9426      1.00000
     13     -25.8985      1.00000
     14     -25.8936      1.00000
     15     -25.8827      1.00000
     16     -25.8703      1.00000
     17     -25.7956      1.00000
     18     -25.7693      1.00000
     19     -25.6524      1.00000
     20     -25.5366      1.00000
     21     -23.7625      1.00000
     22     -23.7405      1.00000
     23     -23.7400      1.00000
     24     -23.7190      1.00000
     25     -23.6860      1.00000
     26     -23.6736      1.00000
     27     -23.6725      1.00000
     28     -23.6382      1.00000
     29     -23.5607      1.00000
     30     -23.5255      1.00000
     31     -23.3958      1.00000
     32     -23.2540      1.00000
     33     -22.2597      1.00000
     34     -22.1427      1.00000
     35     -22.0845      1.00000
     36     -20.3734      1.00000
     37     -20.3653      1.00000
     38     -20.3257      1.00000
     39     -20.2465      1.00000
     40     -20.2160      1.00000
     41     -20.1304      1.00000
     42     -18.0626      1.00000
     43     -18.0516      1.00000
     44     -18.0034      1.00000
     45     -17.9831      1.00000
     46     -17.9274      1.00000
     47     -17.8429      1.00000
     48     -17.4527      1.00000
     49     -17.4449      1.00000
     50     -17.4092      1.00000
     51     -17.3388      1.00000
     52     -17.3211      1.00000
     53     -17.2275      1.00000
     54     -15.3915      1.00000
     55     -15.3535      1.00000
     56     -15.3353      1.00000
     57     -15.3112      1.00000
     58     -15.2424      1.00000
     59     -15.1530      1.00000
     60     -13.9546      1.00000
     61     -13.9446      1.00000
     62     -13.9019      1.00000
     63     -13.8392      1.00000
     64     -13.8043      1.00000
     65     -13.7164      1.00000
     66     -13.5206      1.00000
     67     -13.4231      1.00000
     68     -13.3796      1.00000
     69     -13.3519      1.00000
     70     -13.2061      1.00000
     71     -13.1137      1.00000
     72     -12.6833      1.00000
     73     -12.6435      1.00000
     74     -12.5983      1.00000
     75     -12.5774      1.00000
     76     -12.4822      1.00000
     77     -12.3940      1.00000
     78     -11.8555      1.00000
     79     -11.8381      1.00000
     80     -11.7763      1.00000
     81     -11.7357      1.00000
     82     -11.7286      1.00000
     83     -11.7116      1.00000
     84     -11.6647      1.00000
     85     -11.6347      1.00000
     86     -11.5755      1.00000
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    293       2.1231      0.00000
    294       2.1530      0.00000
    295       2.1892      0.00000

 k-point     3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
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      2     -65.5026      1.00000
      3     -40.6612      1.00000
      4     -40.5872      1.00000
      5     -39.7235      1.00000
      6     -39.5190      1.00000
      7     -39.4294      1.00000
      8     -39.1962      1.00000
      9     -25.9840      1.00000
     10     -25.9698      1.00000
     11     -25.9609      1.00000
     12     -25.9426      1.00000
     13     -25.8985      1.00000
     14     -25.8937      1.00000
     15     -25.8827      1.00000
     16     -25.8703      1.00000
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     18     -25.7693      1.00000
     19     -25.6524      1.00000
     20     -25.5366      1.00000
     21     -23.7625      1.00000
     22     -23.7405      1.00000
     23     -23.7400      1.00000
     24     -23.7190      1.00000
     25     -23.6860      1.00000
     26     -23.6736      1.00000
     27     -23.6725      1.00000
     28     -23.6382      1.00000
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     31     -23.3958      1.00000
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     40     -20.2160      1.00000
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     44     -18.0037      1.00000
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     47     -17.8428      1.00000
     48     -17.4527      1.00000
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     60     -13.9548      1.00000
     61     -13.9440      1.00000
     62     -13.9030      1.00000
     63     -13.8391      1.00000
     64     -13.8036      1.00000
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     66     -13.5068      1.00000
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     70     -13.1988      1.00000
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     78     -11.8650      1.00000
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     81     -11.7323      1.00000
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     84     -11.6767      1.00000
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     87     -11.5400      1.00000
     88     -11.4907      1.00000
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    270       1.0706      0.00000
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    280       1.7035      0.00000
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    293       2.1495      0.00000
    294       2.1688      0.00000
    295       2.2216      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -66.3564      1.00000
      2     -65.5026      1.00000
      3     -40.6612      1.00000
      4     -40.5872      1.00000
      5     -39.7235      1.00000
      6     -39.5190      1.00000
      7     -39.4294      1.00000
      8     -39.1962      1.00000
      9     -25.9840      1.00000
     10     -25.9698      1.00000
     11     -25.9609      1.00000
     12     -25.9426      1.00000
     13     -25.8985      1.00000
     14     -25.8936      1.00000
     15     -25.8827      1.00000
     16     -25.8703      1.00000
     17     -25.7956      1.00000
     18     -25.7693      1.00000
     19     -25.6524      1.00000
     20     -25.5366      1.00000
     21     -23.7625      1.00000
     22     -23.7405      1.00000
     23     -23.7400      1.00000
     24     -23.7190      1.00000
     25     -23.6860      1.00000
     26     -23.6736      1.00000
     27     -23.6725      1.00000
     28     -23.6382      1.00000
     29     -23.5607      1.00000
     30     -23.5255      1.00000
     31     -23.3958      1.00000
     32     -23.2540      1.00000
     33     -22.2597      1.00000
     34     -22.1427      1.00000
     35     -22.0845      1.00000
     36     -20.3734      1.00000
     37     -20.3653      1.00000
     38     -20.3257      1.00000
     39     -20.2465      1.00000
     40     -20.2160      1.00000
     41     -20.1304      1.00000
     42     -18.0623      1.00000
     43     -18.0518      1.00000
     44     -18.0040      1.00000
     45     -17.9828      1.00000
     46     -17.9271      1.00000
     47     -17.8429      1.00000
     48     -17.4527      1.00000
     49     -17.4449      1.00000
     50     -17.4092      1.00000
     51     -17.3388      1.00000
     52     -17.3211      1.00000
     53     -17.2275      1.00000
     54     -15.3924      1.00000
     55     -15.3531      1.00000
     56     -15.3315      1.00000
     57     -15.3198      1.00000
     58     -15.2354      1.00000
     59     -15.1544      1.00000
     60     -13.9549      1.00000
     61     -13.9441      1.00000
     62     -13.9027      1.00000
     63     -13.8384      1.00000
     64     -13.8035      1.00000
     65     -13.7165      1.00000
     66     -13.5216      1.00000
     67     -13.4307      1.00000
     68     -13.3849      1.00000
     69     -13.3510      1.00000
     70     -13.1822      1.00000
     71     -13.1231      1.00000
     72     -12.6824      1.00000
     73     -12.6449      1.00000
     74     -12.6076      1.00000
     75     -12.5732      1.00000
     76     -12.4791      1.00000
     77     -12.3945      1.00000
     78     -11.8659      1.00000
     79     -11.8210      1.00000
     80     -11.7863      1.00000
     81     -11.7355      1.00000
     82     -11.7227      1.00000
     83     -11.7087      1.00000
     84     -11.6767      1.00000
     85     -11.6326      1.00000
     86     -11.5787      1.00000
     87     -11.5439      1.00000
     88     -11.4824      1.00000
     89     -11.4655      1.00000
     90     -11.4385      1.00000
     91     -11.4124      1.00000
     92     -11.3165      1.00000
     93     -11.2663      1.00000
     94     -11.0067      1.00000
     95     -10.8448      1.00000
     96     -10.8374      1.00000
     97     -10.8323      1.00000
     98     -10.8255      1.00000
     99     -10.7760      1.00000
    100     -10.6427      1.00000
    101     -10.5576      1.00000
    102     -10.2210      1.00000
    103     -10.1970      1.00000
    104     -10.1803      1.00000
    105     -10.1337      1.00000
    106     -10.1018      1.00000
    107     -10.0803      1.00000
    108     -10.0737      1.00000
    109     -10.0560      1.00000
    110     -10.0385      1.00000
    111      -9.9932      1.00000
    112      -9.9648      1.00000
    113      -9.8963      1.00000
    114      -9.8771      1.00000
    115      -9.8610      1.00000
    116      -9.8488      1.00000
    117      -9.8272      1.00000
    118      -9.8152      1.00000
    119      -9.7991      1.00000
    120      -9.7893      1.00000
    121      -9.7658      1.00000
    122      -9.7576      1.00000
    123      -9.7484      1.00000
    124      -9.7284      1.00000
    125      -9.6960      1.00000
    126      -9.6613      1.00000
    127      -9.6485      1.00000
    128      -9.5920      1.00000
    129      -9.5764      1.00000
    130      -9.5338      1.00000
    131      -9.4881      1.00000
    132      -9.4478      1.00000
    133      -9.4197      1.00000
    134      -9.3753      1.00000
    135      -9.3392      1.00000
    136      -9.2763      1.00000
    137      -9.2731      1.00000
    138      -9.2583      1.00000
    139      -9.2122      1.00000
    140      -9.1800      1.00000
    141      -9.1597      1.00000
    142      -9.1484      1.00000
    143      -9.1377      1.00000
    144      -9.1155      1.00000
    145      -9.1061      1.00000
    146      -9.0755      1.00000
    147      -9.0504      1.00000
    148      -9.0284      1.00000
    149      -8.9512      1.00000
    150      -8.9104      1.00000
    151      -8.8746      1.00000
    152      -8.8556      1.00000
    153      -8.8387      1.00000
    154      -8.7986      1.00000
    155      -8.7840      1.00000
    156      -8.6893      1.00000
    157      -8.5966      1.00000
    158      -8.5334      1.00000
    159      -8.4595      1.00000
    160      -8.4138      1.00000
    161      -8.3913      1.00000
    162      -8.3638      1.00000
    163      -8.3440      1.00000
    164      -8.3135      1.00000
    165      -8.2907      1.00000
    166      -8.2602      1.00000
    167      -8.2158      1.00000
    168      -8.1868      1.00000
    169      -7.9051      1.00000
    170      -7.8873      1.00000
    171      -7.8686      1.00000
    172      -7.8214      1.00000
    173      -7.8095      1.00000
    174      -7.7781      1.00000
    175      -7.7391      1.00000
    176      -7.7172      1.00000
    177      -7.6870      1.00000
    178      -7.6381      1.00000
    179      -7.6120      1.00000
    180      -7.5694      1.00000
    181      -7.1003      1.00000
    182      -7.0861      1.00000
    183      -7.0394      1.00000
    184      -6.9955      1.00000
    185      -6.9645      1.00000
    186      -6.8803      1.00000
    187      -6.8316      1.00000
    188      -6.7829      1.00000
    189      -6.7154      1.00000
    190      -6.6614      1.00000
    191      -6.6464      1.00000
    192      -6.6181      1.00000
    193      -6.5122      1.00000
    194      -6.4956      1.00000
    195      -6.4582      1.00000
    196      -6.3764      1.00000
    197      -6.3202      1.00000
    198      -6.3042      1.00000
    199      -6.2693      1.00000
    200      -6.2269      1.00000
    201      -6.2179      1.00000
    202      -6.1255      1.00000
    203      -6.1130      1.00000
    204      -6.0473      1.00000
    205      -5.9837      1.00000
    206      -5.8942      1.00000
    207      -5.8658      1.00000
    208      -5.8482      1.00000
    209      -5.8312      1.00000
    210      -5.7930      1.00000
    211      -5.7550      1.00000
    212      -5.7451      1.00000
    213      -5.7213      1.00000
    214      -5.6931      1.00000
    215      -5.6699      1.00000
    216      -5.6603      1.00000
    217      -5.6467      1.00000
    218      -5.6193      1.00000
    219      -5.5914      1.00000
    220      -5.5705      1.00000
    221      -5.5351      1.00000
    222      -5.4842      1.00000
    223      -5.4495      1.00000
    224      -5.4355      1.00000
    225      -5.4164      1.00000
    226      -5.3718      1.00000
    227      -5.3614      1.00000
    228      -5.3467      1.00000
    229      -5.3390      1.00000
    230      -5.3307      1.00000
    231      -5.2988      1.00000
    232      -5.2896      1.00000
    233      -5.2150      1.00000
    234      -5.1828      1.00000
    235      -5.1758      1.00000
    236      -5.0825      1.00000
    237      -1.8532      0.00000
    238      -1.7135      0.00000
    239      -1.7012      0.00000
    240      -1.6609      0.00000
    241      -1.6308      0.00000
    242      -1.5837      0.00000
    243      -0.7767      0.00000
    244      -0.6674      0.00000
    245      -0.5247      0.00000
    246      -0.4139      0.00000
    247      -0.3448      0.00000
    248      -0.2797      0.00000
    249      -0.2387      0.00000
    250      -0.1920      0.00000
    251      -0.1820      0.00000
    252      -0.1802      0.00000
    253      -0.1210      0.00000
    254      -0.0636      0.00000
    255      -0.0463      0.00000
    256       0.0028      0.00000
    257       0.0409      0.00000
    258       0.0566      0.00000
    259       0.1122      0.00000
    260       0.1683      0.00000
    261       0.1899      0.00000
    262       0.2539      0.00000
    263       0.3917      0.00000
    264       0.5434      0.00000
    265       0.7369      0.00000
    266       0.7761      0.00000
    267       0.8440      0.00000
    268       0.8952      0.00000
    269       0.9500      0.00000
    270       1.1120      0.00000
    271       1.1627      0.00000
    272       1.2124      0.00000
    273       1.2833      0.00000
    274       1.3364      0.00000
    275       1.3849      0.00000
    276       1.5239      0.00000
    277       1.5747      0.00000
    278       1.6029      0.00000
    279       1.6388      0.00000
    280       1.7125      0.00000
    281       1.7604      0.00000
    282       1.7747      0.00000
    283       1.8118      0.00000
    284       1.8604      0.00000
    285       1.8746      0.00000
    286       1.9168      0.00000
    287       1.9328      0.00000
    288       1.9453      0.00000
    289       2.0089      0.00000
    290       2.0423      0.00000
    291       2.0597      0.00000
    292       2.1094      0.00000
    293       2.1622      0.00000
    294       2.1896      0.00000
    295       2.2225      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
-18.501  13.801  -0.005   0.011   0.008   0.004   0.001  -0.006
 13.801   3.234   0.003   0.005  -0.005   0.001   0.006  -0.002
 -0.005   0.003 -34.471   0.028   0.010  11.993  -0.017  -0.006
  0.011   0.005   0.028 -34.497  -0.053  -0.017  12.005   0.031
  0.008  -0.005   0.010  -0.053 -34.478  -0.006   0.031  11.997
  0.004   0.001  11.993  -0.017  -0.006   3.866   0.008   0.002
  0.001   0.006  -0.017  12.005   0.031   0.008   3.862  -0.014
 -0.006  -0.002  -0.006   0.031  11.997   0.002  -0.014   3.865
  0.011  -0.003   0.008  -0.007  -0.004  -0.001   0.005  -0.000
  0.028  -0.008  -0.011  -0.008  -0.007   0.004   0.002   0.005
 -0.014   0.002   0.002   0.004  -0.002  -0.000  -0.007  -0.000
 -0.053   0.014  -0.007   0.013  -0.003   0.005  -0.004  -0.001
 -0.004   0.001   0.007   0.004   0.008  -0.002  -0.003  -0.001
  0.013  -0.004   0.009  -0.009  -0.004  -0.001   0.006  -0.000
  0.033  -0.009  -0.013  -0.009  -0.009   0.005   0.003   0.006
 -0.016   0.002   0.002   0.004  -0.003   0.000  -0.008  -0.001
 -0.061   0.016  -0.009   0.015  -0.003   0.006  -0.004  -0.001
 -0.005   0.001   0.007   0.005   0.010  -0.003  -0.003  -0.002
 pseudopotential strength for first ion, spin component:           2
-18.784  13.299  -0.008   0.030   0.012   0.007  -0.015  -0.010
 13.299   3.253   0.004  -0.004  -0.007   0.000   0.009  -0.001
 -0.008   0.004 -33.337   0.066   0.005  11.301  -0.041  -0.003
  0.030  -0.004   0.066 -33.366  -0.122  -0.041  11.315   0.076
  0.012  -0.007   0.005  -0.122 -33.333  -0.003   0.076  11.299
  0.007   0.000  11.301  -0.041  -0.003   4.216   0.017  -0.000
 -0.015   0.009  -0.041  11.315   0.076   0.017   4.209  -0.032
 -0.010  -0.001  -0.003   0.076  11.299  -0.000  -0.032   4.218
  0.006  -0.002   0.011   0.002  -0.007  -0.004  -0.002   0.003
  0.071  -0.020   0.023  -0.013   0.002  -0.017   0.005  -0.002
 -0.018   0.004   0.001  -0.000  -0.002  -0.000  -0.005   0.000
 -0.131   0.037   0.002   0.019   0.021  -0.002  -0.007  -0.015
  0.002  -0.000   0.007  -0.001   0.012  -0.003   0.001  -0.004
  0.007  -0.002   0.013   0.002  -0.008  -0.004  -0.002   0.003
  0.082  -0.023   0.027  -0.014   0.002  -0.020   0.006  -0.002
 -0.021   0.004   0.001   0.000  -0.003  -0.000  -0.006   0.000
 -0.152   0.042   0.002   0.022   0.025  -0.002  -0.008  -0.018
  0.002  -0.001   0.008  -0.001   0.013  -0.003   0.001  -0.004
 total augmentation occupancy for first ion, spin component:           1
  1.997  -0.045   0.000   0.001  -0.001   0.000   0.004  -0.001  -0.005   0.021  -0.000  -0.037   0.004   0.003  -0.021   0.002
 -0.045   0.996   0.004   0.015  -0.007  -0.021  -0.043   0.040   0.135  -0.146  -0.187   0.258  -0.090  -0.098   0.144   0.228
  0.000   0.004   1.992   0.000  -0.000  -0.042   0.001  -0.003  -0.011   0.001  -0.011  -0.030   0.009   0.005  -0.003   0.006
  0.001   0.015   0.000   1.992  -0.000   0.001  -0.037  -0.002  -0.030  -0.008   0.041   0.012   0.017   0.016   0.004  -0.029
 -0.001  -0.007  -0.000  -0.000   1.993  -0.003  -0.002  -0.038   0.020  -0.030   0.020   0.035  -0.010  -0.011   0.018  -0.010
  0.000  -0.021  -0.042   0.001  -0.003   0.106  -0.005   0.013   0.108   0.259   0.146   0.406  -0.122  -0.073  -0.239  -0.108
  0.004  -0.043   0.001  -0.037  -0.002  -0.005   0.083   0.007   0.394   0.135  -0.256  -0.230  -0.224  -0.294  -0.096   0.202
 -0.001   0.040  -0.003  -0.002  -0.038   0.013   0.007   0.090  -0.230   0.405  -0.262  -0.201   0.096   0.174  -0.325   0.195
 -0.005   0.135  -0.011  -0.030   0.020   0.108   0.394  -0.230   7.311  -0.232  -0.680  -0.043  -2.636  -5.344   0.179   0.509
  0.021  -0.146   0.001  -0.008  -0.030   0.259   0.135   0.405  -0.232   5.793  -1.272  -0.183  -0.357   0.180  -4.194   0.975
 -0.000  -0.187  -0.011   0.041   0.020   0.146  -0.256  -0.262  -0.680  -1.272   4.206   2.117   0.399   0.545   0.978  -2.880
 -0.037   0.258  -0.030   0.012   0.035   0.406  -0.230  -0.201  -0.043  -0.183   2.117   5.946  -0.258   0.114   0.144  -1.621
  0.004  -0.090   0.009   0.017  -0.010  -0.122  -0.224   0.096  -2.636  -0.357   0.399  -0.258   4.184   1.988   0.384  -0.301
  0.003  -0.098   0.005   0.016  -0.011  -0.073  -0.294   0.174  -5.344   0.180   0.545   0.114   1.988   4.146  -0.129  -0.319
 -0.021   0.144  -0.003   0.004   0.018  -0.239  -0.096  -0.325   0.179  -4.194   0.978   0.144   0.384  -0.129   3.445  -0.587
  0.002   0.228   0.006  -0.029  -0.010  -0.108   0.202   0.195   0.509   0.975  -2.880  -1.621  -0.301  -0.319  -0.587   2.443
  0.037  -0.248   0.018  -0.006  -0.023  -0.328   0.166   0.130   0.143   0.144  -1.623  -4.319   0.203  -0.229  -0.023   0.959
 -0.003   0.069  -0.006  -0.009   0.005   0.102   0.166  -0.065   1.988   0.357  -0.324   0.202  -2.988  -1.178  -0.402   0.197
 total augmentation occupancy for first ion, spin component:           2
 -0.001  -0.003   0.000  -0.000  -0.000   0.000  -0.001  -0.000   0.003  -0.006   0.006   0.011  -0.002  -0.002   0.007  -0.004
 -0.003   0.089   0.000  -0.002  -0.000  -0.003  -0.000   0.004  -0.002   0.013   0.027  -0.021   0.002   0.016   0.019   0.057
  0.000   0.000  -0.000   0.000   0.000  -0.002   0.000   0.000   0.001  -0.015   0.002  -0.000  -0.001  -0.000   0.016  -0.002
 -0.000  -0.002   0.000   0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.004  -0.001  -0.005   0.000   0.001  -0.004  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.002  -0.001  -0.000  -0.004  -0.014   0.000   0.001   0.002   0.003
  0.000  -0.003  -0.002   0.000   0.000   0.011  -0.000   0.004  -0.005  -0.007  -0.002  -0.004  -0.005   0.007  -0.036   0.001
 -0.001  -0.000   0.000  -0.001  -0.000  -0.000   0.005   0.000  -0.003   0.001   0.003  -0.001   0.002   0.008   0.007   0.009
 -0.000   0.004   0.000  -0.000  -0.002   0.004   0.000   0.006   0.000  -0.004   0.003  -0.002  -0.004   0.000  -0.015   0.000
  0.003  -0.002   0.001  -0.000  -0.001  -0.005  -0.003   0.000  -0.169   0.012   0.003  -0.030   0.122   0.226   0.001  -0.028
 -0.006   0.013  -0.015   0.004  -0.000  -0.007   0.001  -0.004   0.012  -0.076   0.060   0.006  -0.015   0.003   0.193  -0.020
  0.006   0.027   0.002  -0.001  -0.004  -0.002   0.003   0.003   0.003   0.060  -0.011  -0.100  -0.002   0.014  -0.014   0.194
  0.011  -0.021  -0.000  -0.005  -0.014  -0.004  -0.001  -0.002  -0.030   0.006  -0.100  -0.080   0.013   0.028   0.001   0.034
 -0.002   0.002  -0.001   0.000   0.000  -0.005   0.002  -0.004   0.122  -0.015  -0.002   0.013  -0.024  -0.084   0.061   0.015
 -0.002   0.016  -0.000   0.001   0.001   0.007   0.008   0.000   0.226   0.003   0.014   0.028  -0.084  -0.022   0.002   0.099
  0.007   0.019   0.016  -0.004   0.002  -0.036   0.007  -0.015   0.001   0.193  -0.014   0.001   0.061   0.002   0.154   0.159
 -0.004   0.057  -0.002  -0.000   0.003   0.001   0.009   0.000  -0.028  -0.020   0.194   0.034   0.015   0.099   0.159   0.193
 -0.013  -0.029   0.002   0.005   0.014  -0.017  -0.009  -0.019   0.061   0.001   0.026   0.189   0.003  -0.114   0.088  -0.280
  0.002  -0.007   0.001  -0.000   0.000   0.007  -0.005   0.006  -0.084   0.031  -0.011   0.002   0.126   0.388  -0.109  -0.050


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        2.198   6.165   3.087  11.450
  2        2.229   6.224   3.009  11.462
  3        0.426   0.463   9.897  10.786
  4        0.420   0.451   9.894  10.765
  5        0.426   0.464   9.897  10.787
  6        0.429   0.467   9.898  10.793
  7        0.428   0.467   9.898  10.793
  8        0.418   0.448   9.892  10.757
  9        0.644   0.047   0.000   0.690
 10        0.642   0.047   0.000   0.689
 11        0.641   0.047   0.000   0.688
 12        0.641   0.047   0.000   0.689
 13        0.641   0.047   0.000   0.689
 14        0.641   0.047   0.000   0.688
 15        0.643   0.047   0.000   0.690
 16        0.642   0.047   0.000   0.689
 17        0.642   0.047   0.000   0.689
 18        0.643   0.047   0.000   0.690
 19        0.641   0.047   0.000   0.689
 20        0.641   0.047   0.000   0.689
 21        0.641   0.047   0.000   0.688
 22        0.642   0.047   0.000   0.690
 23        0.641   0.047   0.000   0.689
 24        0.641   0.047   0.000   0.688
 25        0.641   0.047   0.000   0.689
 26        0.641   0.047   0.000   0.689
 27        0.642   0.047   0.000   0.688
 28        0.642   0.047   0.000   0.690
 29        0.642   0.047   0.000   0.689
 30        0.641   0.047   0.000   0.688
 31        0.641   0.047   0.000   0.689
 32        0.641   0.047   0.000   0.688
 33        0.621   0.118   0.000   0.739
 34        0.870   1.769   0.000   2.640
 35        0.869   1.765   0.000   2.634
 36        0.871   1.768   0.000   2.640
 37        0.871   1.767   0.000   2.638
 38        0.871   1.767   0.000   2.638
 39        0.871   1.768   0.000   2.640
 40        0.870   1.769   0.000   2.639
 41        0.870   1.766   0.000   2.635
 42        0.870   1.765   0.000   2.635
 43        0.870   1.769   0.000   2.640
 44        0.872   1.770   0.000   2.642
 45        0.872   1.770   0.000   2.642
 46        0.871   1.766   0.000   2.636
 47        0.871   1.769   0.000   2.640
 48        0.871   1.768   0.000   2.639
 49        0.871   1.767   0.000   2.638
 50        0.872   1.770   0.000   2.642
 51        0.872   1.770   0.000   2.642
 52        0.870   1.766   0.000   2.636
 53        0.871   1.768   0.000   2.640
 54        0.871   1.768   0.000   2.639
 55        0.870   1.767   0.000   2.638
 56        0.871   1.768   0.000   2.639
 57        0.871   1.768   0.000   2.638
 58        0.857   1.686   0.000   2.543
 59        0.864   1.772   0.000   2.636
 60        0.862   1.689   0.000   2.551
 61        0.866   1.767   0.000   2.633
 62        0.862   1.689   0.000   2.550
 63        0.866   1.767   0.000   2.633
 64        0.856   1.688   0.000   2.545
 65        0.864   1.772   0.000   2.636
 66        0.856   1.689   0.000   2.545
 67        0.864   1.771   0.000   2.635
 68        0.863   1.694   0.000   2.556
 69        0.867   1.773   0.000   2.641
 70        0.861   1.688   0.000   2.550
 71        0.866   1.770   0.000   2.635
 72        0.862   1.690   0.000   2.552
 73        0.866   1.767   0.000   2.633
 74        0.863   1.694   0.000   2.557
 75        0.867   1.773   0.000   2.640
 76        0.857   1.687   0.000   2.544
 77        0.864   1.771   0.000   2.635
 78        0.860   1.692   0.000   2.552
 79        0.865   1.771   0.000   2.636
 80        0.862   1.690   0.000   2.552
 81        0.866   1.767   0.000   2.633
 82        1.549   3.466   0.000   5.015
 83        1.552   3.469   0.000   5.021
 84        1.565   3.575   0.000   5.141
 85        1.567   3.568   0.000   5.136
 86        1.567   3.572   0.000   5.138
 87        1.567   3.574   0.000   5.141
 88        1.567   3.574   0.000   5.141
 89        1.567   3.572   0.000   5.138
 90        1.565   3.575   0.000   5.140
 91        1.567   3.568   0.000   5.135
 92        1.565   3.575   0.000   5.139
 93        1.566   3.575   0.000   5.141
 94        1.566   3.578   0.000   5.145
 95        1.567   3.578   0.000   5.145
 96        1.570   3.572   0.000   5.142
 97        1.569   3.567   0.000   5.136
 98        1.568   3.577   0.000   5.144
 99        1.567   3.569   0.000   5.136
100        1.566   3.579   0.000   5.145
101        1.566   3.578   0.000   5.144
102        1.567   3.583   0.000   5.150
103        1.564   3.581   0.000   5.145
104        1.568   3.567   0.000   5.136
105        1.569   3.573   0.000   5.142
106        1.567   3.577   0.000   5.145
107        1.567   3.569   0.000   5.136
108        1.573   3.519   0.000   5.092
------------------------------------------------
tot      106.881 196.574  65.470 368.925
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.018   0.017   2.185   2.220
  2        0.012   0.011   1.699   1.722
  3        0.002   0.002   0.002   0.005
  4        0.001   0.000   0.002   0.003
  5        0.002   0.002   0.002   0.005
  6        0.002   0.001   0.001   0.004
  7        0.002   0.001   0.001   0.004
  8       -0.000  -0.000   0.000  -0.000
  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        0.010  -0.001   0.000   0.009
 34        0.000   0.008   0.000   0.009
 35        0.001   0.010   0.000   0.011
 36        0.000   0.000   0.000   0.000
 37        0.000   0.000   0.000   0.000
 38        0.000   0.000   0.000   0.000
 39        0.000   0.000   0.000   0.000
 40        0.000   0.009   0.000   0.010
 41        0.001   0.012   0.000   0.012
 42        0.000   0.010   0.000   0.010
 43        0.000   0.008   0.000   0.008
 44        0.000   0.000   0.000   0.000
 45        0.000   0.000   0.000   0.000
 46       -0.000  -0.002   0.000  -0.002
 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   0.002   0.000   0.002
 53        0.000   0.004   0.000   0.004
 54       -0.000   0.002   0.000   0.002
 55       -0.000  -0.000   0.000  -0.000
 56       -0.000  -0.000   0.000  -0.000
 57       -0.000  -0.000   0.000  -0.000
 58        0.004   0.044   0.000   0.049
 59       -0.001  -0.001   0.000  -0.002
 60        0.000   0.000   0.000   0.000
 61        0.000   0.000   0.000   0.000
 62        0.000   0.000   0.000   0.000
 63        0.000   0.000   0.000   0.000
 64        0.005   0.051   0.000   0.056
 65       -0.001   0.002   0.000   0.002
 66        0.005   0.050   0.000   0.054
 67       -0.001   0.002   0.000   0.001
 68        0.000   0.000   0.000   0.000
 69        0.000   0.000   0.000   0.000
 70        0.002   0.016   0.000   0.018
 71        0.000   0.012   0.000   0.012
 72        0.000   0.000   0.000   0.000
 73        0.000   0.000   0.000   0.000
 74        0.000   0.000   0.000   0.000
 75       -0.000  -0.000   0.000  -0.000
 76        0.002   0.031   0.000   0.033
 77        0.000   0.010   0.000   0.010
 78        0.002   0.021   0.000   0.023
 79        0.000   0.014   0.000   0.015
 80        0.000   0.000   0.000   0.000
 81        0.000   0.000   0.000   0.000
 82       -0.001   0.007   0.000   0.005
 83       -0.001  -0.008   0.000  -0.009
 84        0.000  -0.020   0.000  -0.019
 85        0.001   0.025   0.000   0.026
 86        0.000   0.000   0.000   0.001
 87        0.000   0.000   0.000   0.000
 88        0.000   0.000   0.000   0.000
 89        0.000   0.000   0.000   0.001
 90        0.000  -0.021   0.000  -0.021
 91        0.001   0.030   0.000   0.031
 92        0.000   0.025   0.000   0.026
 93       -0.002  -0.030   0.000  -0.032
 94        0.000   0.001   0.000   0.001
 95        0.000   0.001   0.000   0.001
 96       -0.000  -0.002   0.000  -0.002
 97        0.000   0.013   0.000   0.013
 98        0.000   0.000   0.000   0.000
 99        0.000  -0.000   0.000  -0.000
100        0.000   0.000   0.000   0.000
101        0.000   0.000   0.000   0.000
102       -0.002  -0.023   0.000  -0.025
103        0.000   0.019   0.000   0.019
104        0.000   0.017   0.000   0.017
105       -0.000  -0.004   0.000  -0.004
106        0.000   0.000   0.000   0.000
107        0.000   0.000   0.000   0.000
108        0.000  -0.045   0.000  -0.044
------------------------------------------------
tot        0.067   0.339   3.892   4.298
 
    FORLOC:  cpu time    0.1198: real time    0.1200
    FORNL :  cpu time   21.5316: real time   21.5363
    STRESS:  cpu time   26.5176: real time   26.5234
    FORCOR:  cpu time    0.6750: real time    0.6770
    OFIELD:  cpu time    0.0017: real time    0.0017

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

         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)   -5.61308

 E6    (eV) :    -3.8024
 E8    (eV) :    -1.8107
 % E8        : 32.26
    FORVDW:  cpu time    0.4600: real time    0.4602

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   286.98061   286.98061   286.98061
  Ewald   11237.28330 11269.41092 11413.74354   104.28951  -288.34633   436.11000
  Hartree 21015.63454 21151.23438 20945.94853   195.08301  -161.36062   167.40822
  E(xc)   -2187.64088 -2188.17072 -2185.93424    -0.40102    -0.72187     1.49781
  Local  -37315.01917-37501.05537-37398.40271  -316.20250   438.38648  -563.85688
  n-local -1167.65452 -1166.26859 -1166.98165     1.04764     2.73916    -4.61738
  augment   547.18435   550.40694   544.51035     3.15797     0.74541    -2.95936
  Kinetic  7582.95046  7595.48739  7557.76806    11.17032     8.38535   -32.84501
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -3.20044    -3.23642    -3.21654    -0.03067    -0.00419     0.00210
  -------------------------------------------------------------------------------------
  Total      -3.48175    -5.21085    -5.58404    -1.88575    -0.17662     0.73950
  in kB      -1.26584    -1.89449    -2.03017    -0.68559    -0.06421     0.26886
  external pressure =       -1.73 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     4406.84
      direct lattice vectors                 reciprocal lattice vectors
    18.351000000  0.000000000  0.000000000     0.054492943 -0.031699100 -0.022478749
     9.279513328 15.952124480  0.000000000     0.000000000  0.062687575 -0.021974419
     9.279518728  5.276975263 15.053903691     0.000000000  0.000000000  0.066427953

  length of vectors
    18.351000000 18.454800000 18.454700000     0.066929873  0.066427458  0.066427953


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.691E+03 -.398E+03 -.339E+03   -.689E+03 0.397E+03 0.335E+03   -.263E+01 0.143E+01 0.416E+01
   -.636E+03 0.373E+03 0.277E+03   0.634E+03 -.372E+03 -.279E+03   0.161E+01 -.979E+00 0.194E+01
   0.454E+01 0.664E+03 -.217E+03   -.475E+01 -.663E+03 0.218E+03   0.216E+00 -.912E+00 -.382E+00
   -.256E+02 0.156E+02 0.699E+03   0.251E+02 -.153E+02 -.699E+03   0.541E+00 -.294E+00 -.811E+00
   -.576E+03 -.330E+03 -.216E+03   0.575E+03 0.330E+03 0.217E+03   0.880E+00 0.209E+00 -.442E+00
   0.829E+02 -.706E+03 0.227E+03   -.816E+02 0.706E+03 -.228E+03   -.130E+01 0.166E+00 0.746E+00
   0.646E+03 0.287E+03 0.224E+03   -.645E+03 -.288E+03 -.225E+03   -.752E+00 0.808E+00 0.599E+00
   0.215E+02 -.511E+01 -.750E+03   -.208E+02 0.480E+01 0.750E+03   -.677E+00 0.311E+00 0.821E-01
   0.504E+02 -.770E+02 0.104E+02   -.511E+02 0.823E+02 -.129E+02   0.646E+00 -.524E+01 0.253E+01
   -.513E+02 0.777E+02 -.657E+01   0.560E+02 -.810E+02 0.508E+01   -.469E+01 0.323E+01 0.150E+01
   0.456E+02 0.268E+02 0.748E+02   -.502E+02 -.295E+02 -.772E+02   0.468E+01 0.273E+01 0.235E+01
   -.474E+02 -.265E+02 -.749E+02   0.478E+02 0.266E+02 0.808E+02   -.344E+00 -.171E+00 -.589E+01
   -.313E+00 0.543E+02 -.749E+02   0.329E+00 -.546E+02 0.808E+02   -.169E-01 0.382E+00 -.589E+01
   -.745E+00 -.530E+02 0.748E+02   0.808E+00 0.584E+02 -.771E+02   -.646E-01 -.541E+01 0.235E+01
   0.919E+02 -.548E+01 0.938E+01   -.968E+02 0.342E+01 -.119E+02   0.489E+01 0.206E+01 0.249E+01
   -.928E+02 0.623E+01 -.724E+01   0.980E+02 -.876E+01 0.576E+01   -.512E+01 0.252E+01 0.148E+01
   -.480E+02 0.278E+02 0.736E+02   0.528E+02 -.306E+02 -.757E+02   -.477E+01 0.276E+01 0.209E+01
   0.480E+02 -.280E+02 -.749E+02   -.486E+02 0.284E+02 0.808E+02   0.625E+00 -.375E+00 -.583E+01
   0.449E+02 0.807E+02 -.168E+00   -.496E+02 -.838E+02 -.167E+01   0.469E+01 0.308E+01 0.184E+01
   -.479E+02 -.790E+02 -.190E+00   0.483E+02 0.846E+02 -.165E+01   -.360E+00 -.560E+01 0.184E+01
   -.598E+02 0.697E+02 -.115E+02   0.604E+02 -.750E+02 0.140E+02   -.522E+00 0.531E+01 -.248E+01
   0.464E+02 -.848E+02 0.584E+01   -.512E+02 0.879E+02 -.446E+01   0.481E+01 -.313E+01 -.139E+01
   0.493E+02 0.272E+02 0.724E+02   -.497E+02 -.273E+02 -.783E+02   0.359E+00 0.133E+00 0.590E+01
   -.460E+02 -.265E+02 -.767E+02   0.507E+02 0.292E+02 0.790E+02   -.469E+01 -.269E+01 -.235E+01
   -.441E+02 -.815E+02 0.237E+00   0.488E+02 0.846E+02 0.160E+01   -.469E+01 -.308E+01 -.184E+01
   0.489E+02 0.788E+02 0.141E+00   -.493E+02 -.844E+02 0.169E+01   0.362E+00 0.560E+01 -.184E+01
   -.505E+02 0.297E+02 0.739E+02   0.511E+02 -.300E+02 -.797E+02   -.617E+00 0.357E+00 0.582E+01
   0.437E+02 -.253E+02 -.778E+02   -.485E+02 0.281E+02 0.799E+02   0.479E+01 -.279E+01 -.208E+01
   0.961E+02 0.139E+01 0.496E+01   -.101E+03 0.123E+01 -.355E+01   0.510E+01 -.261E+01 -.143E+01
   -.898E+02 0.178E+02 -.127E+02   0.947E+02 -.157E+02 0.152E+02   -.486E+01 -.208E+01 -.253E+01
   0.919E+00 -.565E+02 0.723E+02   -.982E+00 0.569E+02 -.782E+02   0.609E-01 -.375E+00 0.590E+01
   0.524E+00 0.531E+02 -.769E+02   -.548E+00 -.585E+02 0.792E+02   0.242E-01 0.541E+01 -.235E+01
   0.491E+00 0.768E+02 0.134E+03   -.349E+01 -.831E+02 -.138E+03   0.300E+01 0.625E+01 0.420E+01
   0.115E+03 -.170E+03 0.101E+02   -.116E+03 0.172E+03 -.107E+02   0.560E+00 -.148E+01 0.525E+00
   -.109E+03 0.167E+03 -.288E+02   0.111E+03 -.169E+03 0.286E+02   -.138E+01 0.131E+01 0.165E+00
   0.881E+02 0.518E+02 0.172E+03   -.895E+02 -.526E+02 -.173E+03   0.139E+01 0.843E+00 0.107E+01
   -.117E+03 -.652E+02 -.156E+03   0.117E+03 0.654E+02 0.158E+03   -.379E+00 -.232E+00 -.192E+01
   -.609E+00 0.133E+03 -.156E+03   0.589E+00 -.134E+03 0.158E+03   0.169E-01 0.448E+00 -.192E+01
   -.126E+01 -.103E+03 0.172E+03   0.131E+01 0.104E+03 -.173E+03   -.475E-01 -.162E+01 0.107E+01
   0.205E+03 -.162E+02 0.716E+01   -.206E+03 0.159E+02 -.769E+01   0.158E+01 0.311E+00 0.521E+00
   -.199E+03 0.117E+02 -.306E+02   0.201E+03 -.124E+02 0.304E+02   -.181E+01 0.673E+00 0.203E+00
   -.946E+02 0.553E+02 0.169E+03   0.961E+02 -.562E+02 -.170E+03   -.143E+01 0.834E+00 0.995E+00
   0.113E+03 -.659E+02 -.156E+03   -.114E+03 0.662E+02 0.158E+03   0.520E+00 -.310E+00 -.165E+01
   0.871E+02 0.184E+03 -.112E+02   -.886E+02 -.186E+03 0.108E+02   0.146E+01 0.129E+01 0.434E+00
   -.117E+03 -.167E+03 -.113E+02   0.117E+03 0.169E+03 0.108E+02   -.407E+00 -.190E+01 0.431E+00
   -.154E+03 0.135E+03 -.186E+02   0.154E+03 -.137E+03 0.194E+02   -.434E+00 0.172E+01 -.732E+00
   0.791E+02 -.202E+03 0.218E+02   -.806E+02 0.203E+03 -.216E+02   0.158E+01 -.103E+01 -.194E+00
   0.121E+03 0.671E+02 0.144E+03   -.121E+03 -.672E+02 -.146E+03   0.406E+00 0.167E+00 0.195E+01
   -.877E+02 -.503E+02 -.183E+03   0.891E+02 0.510E+02 0.184E+03   -.142E+01 -.753E+00 -.107E+01
   -.831E+02 -.187E+03 0.106E+02   0.845E+02 0.188E+03 -.101E+02   -.146E+01 -.129E+01 -.449E+00
   0.121E+03 0.165E+03 0.105E+02   -.122E+03 -.167E+03 -.100E+02   0.398E+00 0.190E+01 -.441E+00
   -.127E+03 0.752E+02 0.149E+03   0.128E+03 -.755E+02 -.151E+03   -.496E+00 0.279E+00 0.168E+01
   0.783E+02 -.449E+02 -.181E+03   -.798E+02 0.457E+02 0.182E+03   0.151E+01 -.881E+00 -.942E+00
   0.213E+03 0.291E+02 0.189E+02   -.215E+03 -.283E+02 -.186E+02   0.175E+01 -.752E+00 -.241E+00
   -.192E+03 0.647E+02 -.205E+02   0.194E+03 -.644E+02 0.212E+02   -.158E+01 -.310E+00 -.672E+00
   0.186E+01 -.139E+03 0.143E+03   -.192E+01 0.139E+03 -.145E+03   0.557E-01 -.434E+00 0.196E+01
   0.105E+01 0.101E+03 -.183E+03   -.100E+01 -.102E+03 0.184E+03   -.497E-01 0.161E+01 -.106E+01
   0.194E+03 0.108E+03 -.149E+03   -.199E+03 -.111E+03 0.153E+03   0.416E+01 0.239E+01 -.402E+01
   0.569E+02 0.308E+02 -.510E+02   -.576E+02 -.312E+02 0.519E+02   0.725E+00 0.413E+00 -.845E+00
   -.195E+03 -.108E+03 0.159E+03   0.199E+03 0.111E+03 -.162E+03   -.403E+01 -.232E+01 0.335E+01
   -.635E+02 -.343E+02 0.489E+02   0.641E+02 0.347E+02 -.494E+02   -.608E+00 -.356E+00 0.500E+00
   -.170E+01 0.223E+03 0.159E+03   0.168E+01 -.227E+03 -.162E+03   0.259E-01 0.466E+01 0.336E+01
   -.126E+01 0.718E+02 0.487E+02   0.126E+01 -.725E+02 -.492E+02   0.107E-01 0.710E+00 0.503E+00
   0.163E+01 -.223E+03 -.149E+03   -.159E+01 0.228E+03 0.153E+03   -.535E-01 -.472E+01 -.397E+01
   0.183E+01 -.662E+02 -.532E+02   -.186E+01 0.669E+02 0.540E+02   0.212E-01 -.729E+00 -.773E+00
   0.190E+03 -.111E+03 0.158E+03   -.194E+03 0.113E+03 -.162E+03   0.415E+01 -.243E+01 0.403E+01
   0.620E+02 -.361E+02 0.504E+02   -.628E+02 0.365E+02 -.511E+02   0.788E+00 -.454E+00 0.694E+00
   -.195E+03 0.113E+03 -.150E+03   0.199E+03 -.115E+03 0.154E+03   -.395E+01 0.230E+01 -.347E+01
   -.656E+02 0.381E+02 -.505E+02   0.662E+02 -.384E+02 0.510E+02   -.585E+00 0.338E+00 -.497E+00
   -.230E+03 -.174E+03 0.114E+03   0.234E+03 0.176E+03 -.118E+03   -.428E+01 -.155E+01 0.335E+01
   -.973E+02 -.744E+02 0.306E+02   0.978E+02 0.746E+02 -.310E+02   -.549E+00 -.192E+00 0.335E+00
   0.198E+03 0.105E+03 -.178E+03   -.201E+03 -.108E+03 0.181E+03   0.388E+01 0.239E+01 -.343E+01
   0.648E+02 0.346E+02 -.636E+02   -.653E+02 -.350E+02 0.641E+02   0.587E+00 0.354E+00 -.512E+00
   0.205E+03 -.118E+03 0.152E+03   -.209E+03 0.121E+03 -.155E+03   0.403E+01 -.234E+01 0.333E+01
   0.715E+02 -.412E+02 0.497E+02   -.721E+02 0.415E+02 -.501E+02   0.591E+00 -.348E+00 0.476E+00
   -.209E+03 0.126E+03 -.168E+03   0.214E+03 -.128E+03 0.172E+03   -.436E+01 0.254E+01 -.379E+01
   -.796E+02 0.482E+02 -.560E+02   0.804E+02 -.486E+02 0.566E+02   -.731E+00 0.426E+00 -.557E+00
   0.348E+02 0.279E+03 0.115E+03   -.344E+02 -.283E+03 -.118E+03   -.344E+00 0.466E+01 0.310E+01
   0.169E+02 0.118E+03 0.297E+02   -.169E+02 -.118E+03 -.299E+02   0.340E-01 0.733E+00 0.235E+00
   0.818E+01 -.224E+03 -.179E+03   -.801E+01 0.229E+03 0.182E+03   -.174E+00 -.456E+01 -.343E+01
   0.288E+01 -.740E+02 -.644E+02   -.286E+01 0.747E+02 0.649E+02   -.197E-01 -.679E+00 -.505E+00
   -.677E+00 0.187E+01 -.216E+02   0.786E+00 -.198E+01 0.224E+02   -.107E+00 0.112E+00 -.796E+00
   0.437E+02 -.154E+02 0.281E+01   -.445E+02 0.157E+02 -.297E+01   0.761E+00 -.355E+00 0.170E+00
   0.478E+03 -.423E+02 -.120E+03   -.495E+03 0.724E+02 0.106E+03   0.167E+02 -.301E+02 0.145E+02
   0.835E+02 0.441E+03 -.252E+03   -.567E+02 -.474E+03 0.254E+03   -.268E+02 0.323E+02 -.167E+01
   -.123E+03 -.439E+02 0.482E+03   0.985E+02 0.279E+02 -.511E+03   0.243E+02 0.160E+02 0.297E+02
   -.430E+03 -.258E+03 -.384E+02   0.446E+03 0.269E+03 0.755E+02   -.156E+02 -.106E+02 -.371E+02
   0.138E+02 0.501E+03 -.382E+02   -.154E+02 -.520E+03 0.753E+02   0.163E+01 0.189E+02 -.371E+02
   -.233E+02 0.128E+03 0.481E+03   0.253E+02 -.992E+02 -.511E+03   -.201E+01 -.290E+02 0.297E+02
   0.272E+03 -.400E+03 -.117E+03   -.306E+03 0.400E+03 0.102E+03   0.343E+02 -.982E-01 0.149E+02
   -.342E+03 -.291E+03 -.254E+03   0.383E+03 0.284E+03 0.256E+03   -.412E+02 0.742E+01 -.181E+01
   0.100E+03 -.570E+02 0.485E+03   -.747E+02 0.420E+02 -.514E+03   -.255E+02 0.150E+02 0.285E+02
   0.446E+03 -.262E+03 -.382E+01   -.462E+03 0.271E+03 0.368E+02   0.155E+02 -.922E+01 -.329E+02
   -.126E+03 0.437E+03 -.201E+03   0.101E+03 -.470E+03 0.196E+03   0.245E+02 0.331E+02 0.432E+01
   -.442E+03 -.107E+03 -.202E+03   0.459E+03 0.145E+03 0.197E+03   -.167E+02 -.377E+02 0.426E+01
   -.541E+03 -.835E+02 -.838E+02   0.558E+03 0.539E+02 0.109E+03   -.170E+02 0.296E+02 -.248E+02
   -.574E+02 -.480E+03 0.304E+03   0.288E+02 0.509E+03 -.316E+03   0.286E+02 -.282E+02 0.115E+02
   0.470E+03 0.203E+03 0.129E+02   -.489E+03 -.209E+03 -.498E+02   0.185E+02 0.615E+01 0.369E+02
   0.998E+02 0.743E+02 -.509E+03   -.729E+02 -.619E+02 0.538E+03   -.269E+02 -.124E+02 -.293E+02
   0.141E+03 -.449E+03 0.208E+03   -.116E+03 0.482E+03 -.203E+03   -.246E+02 -.332E+02 -.417E+01
   0.458E+03 0.105E+03 0.212E+03   -.475E+03 -.143E+03 -.208E+03   0.166E+02 0.378E+02 -.372E+01
   -.471E+03 0.290E+03 0.444E+01   0.485E+03 -.298E+03 -.397E+02   -.136E+02 0.852E+01 0.353E+02
   -.125E+03 0.768E+02 -.499E+03   0.101E+03 -.628E+02 0.529E+03   0.238E+02 -.140E+02 -.294E+02
   0.386E+03 0.299E+03 0.281E+03   -.426E+03 -.290E+03 -.289E+03   0.399E+02 -.948E+01 0.812E+01
   -.216E+03 0.482E+03 -.203E+02   0.252E+03 -.480E+03 0.409E+02   -.358E+02 -.193E+01 -.207E+02
   0.622E+02 -.509E+03 0.106E+02   -.662E+02 0.528E+03 -.475E+02   0.401E+01 -.189E+02 0.369E+02
   -.127E+02 -.123E+03 -.512E+03   0.153E+02 0.931E+02 0.541E+03   -.260E+01 0.294E+02 -.294E+02
   -.237E+03 0.792E+02 0.668E+03   0.255E+03 -.481E+02 -.669E+03   -.175E+02 -.311E+02 0.531E+00
 -----------------------------------------------------------------------------------------------
   0.161E+02 0.234E+02 -.100E+02   0.824E-12 -.145E-11 -.227E-12   -.161E+02 -.234E+02 0.100E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.51505      6.30688      4.39130         0.000422     -0.006262     -0.007400
     29.35375     15.00900     10.36601         0.002211     -0.001178      0.012041
      9.17283      3.44523      4.39043         0.002493     -0.001119     -0.001235
      9.23495      5.30398      1.80431         0.002693     -0.001472     -0.004438
     10.81933      6.27291      4.38755         0.002259     -0.004189     -0.002514
     27.68080     17.81023     10.55434         0.000962      0.002582      0.003481
     26.04777     15.00218     10.56171         0.002431     -0.004921      0.002520
     27.74903     15.88747     13.09884        -0.004655      0.002580      0.001139
     22.77661      5.00855      6.67576         0.000321      0.005819     -0.009333
     15.97560     17.33296      7.13728         0.004719      0.005685      0.004482
     21.17361     12.12482     13.99364        -0.001215      0.001109      0.003240
     14.04271      8.07968      2.45163        -0.000875     -0.000399      0.002597
     18.47519     15.70560      2.45209        -0.000041      0.001161      0.002803
     18.48724      7.50649     13.99342        -0.001776      0.001679      0.004533
     25.46388      9.62272      6.67979        -0.003603      0.001129     -0.006742
     11.39096      9.44047      7.12852        -0.005597     -0.013668      0.004153
     15.97083     12.06593     13.92655        -0.001753     -0.001609     -0.003237
     22.75876      8.11881      2.26999         0.005734     -0.004008      0.003036
     21.09393     17.27016      6.76013         0.002287     -0.000915     -0.001148
     13.97487      5.03134      6.76162         0.001794     -0.002584     -0.001537
     14.28280     16.48300      8.77716         0.004619      0.011545      0.005442
     21.08311      4.14611      8.29715        -0.000382      0.006398     -0.009253
     22.93347     13.17516     12.55186         0.000171      0.001978      0.001372
     15.81261      9.11400      1.00889         0.001476      0.001188      0.000164
     15.72455      4.01298      8.25007         0.003964     -0.003602      0.000509
     22.84348     16.25169      8.24900         0.003482     -0.002632     -0.000265
     14.26654     13.05326     12.38874        -0.005620      0.002854      0.002188
     21.05884      9.10354      0.73178         0.000379     -0.001223      0.012150
     25.38120     11.52960      8.29197        -0.000575      0.005526     -0.014867
     11.29911     11.33434      8.76251         0.000810     -0.007713     -0.005448
     18.44274      5.45712     12.55208        -0.001563     -0.000232      0.001745
     18.45072     13.65556      1.00936        -0.000247     -0.001406      0.000456
     29.16478     14.28280      8.05705        -0.004185     -0.013493      0.020718
     22.90192      4.03165      7.14073        -0.001523      0.003019     -0.004827
     15.11136     17.93821      7.40766         0.001468      0.008494      0.004048
     22.03283     12.62526     14.43852        -0.001290      0.000926     -0.003587
     13.96761      8.04227      1.36574         0.000718      0.002318     -0.000293
     18.47135     15.78917      1.36619        -0.002823      0.000999      0.000815
     18.47595      6.51238     14.43862        -0.001400      0.003701     -0.001907
     26.37698     10.00199      7.13685        -0.002683      0.004343     -0.004354
     10.43934      9.89835      7.39493        -0.007215     -0.010247      0.000941
     15.09385     12.57414     14.32488        -0.006671      0.005073     -0.005634
     22.88183      8.04527      1.19021         0.002093     -0.002692      0.006924
     21.95455     17.84878      7.09265         0.006524     -0.001135     -0.000033
     13.89696      3.99701      7.09356         0.003311     -0.006400     -0.000568
     14.17415     17.46753      8.32272         0.008251      0.008371     -0.001372
     21.96280      3.55559      8.04589        -0.000507      0.007326     -0.005305
     23.01099     13.20743     13.63770        -0.003014      0.001651      0.000067
     14.95039      8.61839      0.56421        -0.003328      0.000614     -0.000083
     14.86428      3.43375      7.91788         0.002338      0.004333     -0.000608
     22.92202     17.28585      7.91696        -0.002824     -0.006586      0.000127
     14.14438     13.12416     13.46945        -0.005847      0.002492     -0.002083
     21.93499      8.59348      0.33554         0.005044     -0.003360      0.012123
     26.32934     11.05959      8.03490        -0.004270      0.005341     -0.009589
     10.38857     10.95160      8.30099         0.000388     -0.007464     -0.007997
     18.45270      5.37431     13.63797        -0.002857      0.000115      0.000772
     18.45598     14.65010      0.56480        -0.002040      0.003472      0.001816
      6.66049      3.73247      5.81169         0.003412      0.002704     -0.000323
      5.66993      3.24877      6.80142         0.006349      0.009827     -0.002730
     11.80162      6.78883      1.64861         0.003933      0.000426      0.000642
     12.86085      7.40321      0.78288         0.001572     -0.001243      0.001155
      9.21172      2.33930      1.64882         0.000946     -0.003541      0.002103
      9.20117      1.11490      0.78305         0.002419      0.000480      0.002592
      9.32737      8.31915      5.80204        -0.002336     -0.008519     -0.002214
      9.25881      9.41572      6.79172        -0.009044     -0.012452     -0.006099
      6.68102      6.79474      1.56514         0.003343     -0.003058     -0.004513
      5.66065      7.38770      0.66997        -0.000980      0.000933     -0.002771
     11.76598      3.83119      5.78000         0.002803     -0.001100     -0.002428
     12.80056      3.22938      6.67355        -0.002796      0.000956     -0.003299
     30.32612     17.71550      9.53215        -0.005801     -0.000127     -0.006161
     31.39992     18.24387      8.64418        -0.002637      0.005826     -0.002112
     25.15937     14.47452     13.34180         0.003945      0.002939      0.004797
     24.11706     13.84805     14.22012         0.005245      0.003898     -0.004703
     25.07465     17.43848      9.19708         0.000942     -0.000247     -0.001516
     24.02305     18.05045      8.33005         0.005738     -0.003770      0.001495
     30.32566     14.38291     13.11788        -0.007703      0.006831      0.015965
     31.36641     13.77931     13.99181        -0.000500      0.000644      0.005443
     27.45616     12.76917      9.48065         0.002694      0.001037      0.001144
     27.51080     11.55749      8.61773         0.001064      0.009002     -0.003240
     27.69111     18.83264     13.34322         0.000350     -0.003736      0.002629
     27.72111     20.04859     14.22082        -0.001107     -0.006848     -0.004208
      9.13828      5.35765      3.80859         0.002332     -0.002912     -0.005562
     27.77977     15.87112     11.07369         0.000756     -0.000118      0.003322
      6.44973      4.87001      5.22521         0.004145      0.004384     -0.005821
      7.68837      3.00197      5.58237         0.008947      0.002045     -0.001339
     10.83644      6.18841      1.06446         0.002942      0.000184      0.001223
     11.94360      6.91346      2.91142        -0.001299     -0.001537      0.003388
      9.17067      2.15432      2.91160         0.000079      0.001754      0.002868
      9.25942      3.47505      1.06461         0.001159     -0.003746      0.002178
      8.23485      7.94667      5.20852        -0.003305     -0.006521     -0.004822
     10.47060      7.78289      5.57636        -0.002578     -0.011901     -0.000865
      7.68278      6.20752      1.02658         0.005965     -0.002052     -0.007357
      6.50702      6.90000      2.84615         0.005717     -0.004974     -0.004624
     10.79417      3.08021      5.43279         0.001130     -0.000859     -0.003813
     11.93799      5.04749      5.43367         0.001957     -0.002792     -0.004826
     30.54318     16.68801     10.26292        -0.010642     -0.005641     -0.023796
     29.20523     18.34245      9.48274        -0.001611      0.014534      0.006180
     24.93810     14.44944     12.08651        -0.001703      0.004523      0.000184
     26.18651     14.98860     13.90439        -0.001122      0.000246      0.002412
     26.05167     18.18499      9.53604         0.003797     -0.000099      0.004191
     24.91327     16.21622      9.52778         0.009028     -0.004763      0.000772
     30.45059     14.30566     11.83887        -0.004759      0.012349      0.012221
     29.34596     14.95590     13.71109        -0.007181      0.003633      0.011307
     26.33412     13.39647      9.50697        -0.004695     -0.005469      0.006858
     28.51012     13.14610     10.10354         0.000330      0.009091     -0.003317
     27.59998     19.03634     12.08834        -0.001242      0.001875      0.001449
     27.75446     17.68642     13.90750        -0.001640      0.002494      0.000240
     29.53493     15.04236      8.54567        -0.011336     -0.007905      0.014961
 -----------------------------------------------------------------------------------
    total drift:                               -0.003676      0.002696     -0.001092


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -752.78390062 eV

  energy  without entropy=     -752.78390062  energy(sigma->0) =     -752.78390062
 


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


    POTLOK:  cpu time    0.6514: real time    0.6516


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


 stress matrix after NEB project (eV)
     -3.48175     -1.88575      0.73950
     -1.88575     -5.21085     -0.17662
      0.73950     -0.17662     -5.58404
  FORCES: max atom, RMS     0.026671    0.008905
  FORCE total and by dimension    0.092541    0.023796
  Stress total and by dimension    8.872730    5.584045
 writing wavefunctions
     LOOP+:  cpu time  184.8595: real time  184.9967
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        2.198   6.165   3.087  11.450
  2        2.229   6.224   3.009  11.462
  3        0.426   0.463   9.897  10.786
  4        0.420   0.451   9.894  10.765
  5        0.426   0.464   9.897  10.787
  6        0.429   0.467   9.898  10.793
  7        0.428   0.467   9.898  10.793
  8        0.418   0.448   9.892  10.757
  9        0.644   0.047   0.000   0.690
 10        0.642   0.047   0.000   0.689
 11        0.641   0.047   0.000   0.688
 12        0.641   0.047   0.000   0.689
 13        0.641   0.047   0.000   0.689
 14        0.641   0.047   0.000   0.688
 15        0.643   0.047   0.000   0.690
 16        0.642   0.047   0.000   0.689
 17        0.642   0.047   0.000   0.689
 18        0.643   0.047   0.000   0.690
 19        0.641   0.047   0.000   0.689
 20        0.641   0.047   0.000   0.689
 21        0.641   0.047   0.000   0.688
 22        0.642   0.047   0.000   0.690
 23        0.641   0.047   0.000   0.689
 24        0.641   0.047   0.000   0.688
 25        0.641   0.047   0.000   0.689
 26        0.641   0.047   0.000   0.689
 27        0.642   0.047   0.000   0.688
 28        0.642   0.047   0.000   0.690
 29        0.642   0.047   0.000   0.689
 30        0.641   0.047   0.000   0.688
 31        0.641   0.047   0.000   0.689
 32        0.641   0.047   0.000   0.688
 33        0.621   0.118   0.000   0.739
 34        0.870   1.769   0.000   2.640
 35        0.869   1.765   0.000   2.634
 36        0.871   1.768   0.000   2.640
 37        0.871   1.767   0.000   2.638
 38        0.871   1.767   0.000   2.638
 39        0.871   1.768   0.000   2.640
 40        0.870   1.769   0.000   2.639
 41        0.870   1.766   0.000   2.635
 42        0.870   1.765   0.000   2.635
 43        0.870   1.769   0.000   2.640
 44        0.872   1.770   0.000   2.642
 45        0.872   1.770   0.000   2.642
 46        0.871   1.766   0.000   2.636
 47        0.871   1.769   0.000   2.640
 48        0.871   1.768   0.000   2.639
 49        0.871   1.767   0.000   2.638
 50        0.872   1.770   0.000   2.642
 51        0.872   1.770   0.000   2.642
 52        0.870   1.766   0.000   2.636
 53        0.871   1.768   0.000   2.640
 54        0.871   1.768   0.000   2.639
 55        0.870   1.767   0.000   2.638
 56        0.871   1.768   0.000   2.639
 57        0.871   1.768   0.000   2.638
 58        0.857   1.686   0.000   2.543
 59        0.864   1.772   0.000   2.636
 60        0.862   1.689   0.000   2.551
 61        0.866   1.767   0.000   2.633
 62        0.862   1.689   0.000   2.550
 63        0.866   1.767   0.000   2.633
 64        0.856   1.688   0.000   2.545
 65        0.864   1.772   0.000   2.636
 66        0.856   1.689   0.000   2.545
 67        0.864   1.771   0.000   2.635
 68        0.863   1.694   0.000   2.556
 69        0.867   1.773   0.000   2.641
 70        0.861   1.688   0.000   2.550
 71        0.866   1.770   0.000   2.635
 72        0.862   1.690   0.000   2.552
 73        0.866   1.767   0.000   2.633
 74        0.863   1.694   0.000   2.557
 75        0.867   1.773   0.000   2.640
 76        0.857   1.687   0.000   2.544
 77        0.864   1.771   0.000   2.635
 78        0.860   1.692   0.000   2.552
 79        0.865   1.771   0.000   2.636
 80        0.862   1.690   0.000   2.552
 81        0.866   1.767   0.000   2.633
 82        1.549   3.466   0.000   5.015
 83        1.552   3.469   0.000   5.021
 84        1.565   3.575   0.000   5.141
 85        1.567   3.568   0.000   5.136
 86        1.567   3.572   0.000   5.138
 87        1.567   3.574   0.000   5.141
 88        1.567   3.574   0.000   5.141
 89        1.567   3.572   0.000   5.138
 90        1.565   3.575   0.000   5.140
 91        1.567   3.568   0.000   5.135
 92        1.565   3.575   0.000   5.139
 93        1.566   3.575   0.000   5.141
 94        1.566   3.578   0.000   5.145
 95        1.567   3.578   0.000   5.145
 96        1.570   3.572   0.000   5.142
 97        1.569   3.567   0.000   5.136
 98        1.568   3.577   0.000   5.144
 99        1.567   3.569   0.000   5.136
100        1.566   3.579   0.000   5.145
101        1.566   3.578   0.000   5.144
102        1.567   3.583   0.000   5.150
103        1.564   3.581   0.000   5.145
104        1.568   3.567   0.000   5.136
105        1.569   3.573   0.000   5.142
106        1.567   3.577   0.000   5.145
107        1.567   3.569   0.000   5.136
108        1.573   3.519   0.000   5.092
------------------------------------------------
tot      106.881 196.574  65.470 368.925
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.018   0.017   2.185   2.220
  2        0.012   0.011   1.699   1.722
  3        0.002   0.002   0.002   0.005
  4        0.001   0.000   0.002   0.003
  5        0.002   0.002   0.002   0.005
  6        0.002   0.001   0.001   0.004
  7        0.002   0.001   0.001   0.004
  8       -0.000  -0.000   0.000  -0.000
  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        0.010  -0.001   0.000   0.009
 34        0.000   0.008   0.000   0.009
 35        0.001   0.010   0.000   0.011
 36        0.000   0.000   0.000   0.000
 37        0.000   0.000   0.000   0.000
 38        0.000   0.000   0.000   0.000
 39        0.000   0.000   0.000   0.000
 40        0.000   0.009   0.000   0.010
 41        0.001   0.012   0.000   0.012
 42        0.000   0.010   0.000   0.010
 43        0.000   0.008   0.000   0.008
 44        0.000   0.000   0.000   0.000
 45        0.000   0.000   0.000   0.000
 46       -0.000  -0.002   0.000  -0.002
 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   0.002   0.000   0.002
 53        0.000   0.004   0.000   0.004
 54       -0.000   0.002   0.000   0.002
 55       -0.000  -0.000   0.000  -0.000
 56       -0.000  -0.000   0.000  -0.000
 57       -0.000  -0.000   0.000  -0.000
 58        0.004   0.044   0.000   0.049
 59       -0.001  -0.001   0.000  -0.002
 60        0.000   0.000   0.000   0.000
 61        0.000   0.000   0.000   0.000
 62        0.000   0.000   0.000   0.000
 63        0.000   0.000   0.000   0.000
 64        0.005   0.051   0.000   0.056
 65       -0.001   0.002   0.000   0.002
 66        0.005   0.050   0.000   0.054
 67       -0.001   0.002   0.000   0.001
 68        0.000   0.000   0.000   0.000
 69        0.000   0.000   0.000   0.000
 70        0.002   0.016   0.000   0.018
 71        0.000   0.012   0.000   0.012
 72        0.000   0.000   0.000   0.000
 73        0.000   0.000   0.000   0.000
 74        0.000   0.000   0.000   0.000
 75       -0.000  -0.000   0.000  -0.000
 76        0.002   0.031   0.000   0.033
 77        0.000   0.010   0.000   0.010
 78        0.002   0.021   0.000   0.023
 79        0.000   0.014   0.000   0.015
 80        0.000   0.000   0.000   0.000
 81        0.000   0.000   0.000   0.000
 82       -0.001   0.007   0.000   0.005
 83       -0.001  -0.008   0.000  -0.009
 84        0.000  -0.020   0.000  -0.019
 85        0.001   0.025   0.000   0.026
 86        0.000   0.000   0.000   0.001
 87        0.000   0.000   0.000   0.000
 88        0.000   0.000   0.000   0.000
 89        0.000   0.000   0.000   0.001
 90        0.000  -0.021   0.000  -0.021
 91        0.001   0.030   0.000   0.031
 92        0.000   0.025   0.000   0.026
 93       -0.002  -0.030   0.000  -0.032
 94        0.000   0.001   0.000   0.001
 95        0.000   0.001   0.000   0.001
 96       -0.000  -0.002   0.000  -0.002
 97        0.000   0.013   0.000   0.013
 98        0.000   0.000   0.000   0.000
 99        0.000  -0.000   0.000  -0.000
100        0.000   0.000   0.000   0.000
101        0.000   0.000   0.000   0.000
102       -0.002  -0.023   0.000  -0.025
103        0.000   0.019   0.000   0.019
104        0.000   0.017   0.000   0.017
105       -0.000  -0.004   0.000  -0.004
106        0.000   0.000   0.000   0.000
107        0.000   0.000   0.000   0.000
108        0.000  -0.045   0.000  -0.044
------------------------------------------------
tot        0.067   0.339   3.892   4.298
 

 total amount of memory used by VASP on root node   241339. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      27440. kBytes
   fftplans  :      11936. kBytes
   grid      :      35616. kBytes
   one-center:        186. kBytes
   wavefun   :     136161. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      305.232
                            User time (sec):      302.235
                          System time (sec):        2.997
                         Elapsed time (sec):      307.214
  
                   Maximum memory used (kb):      422748.
                   Average memory used (kb):           0.
  
                          Minor page faults:       116853
                          Major page faults:            8
                 Voluntary context switches:         7953
