 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.09.02  06:39:48
 running on  100 total cores
 distrk:  each k-point on  100 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  10 cores,   10 groups


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


 INCAR:
 POTCAR:    PAW_PBE 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  0.110  0.299  0.293-  97 1.94  86 1.97  88 1.98  94 1.98
   2  0.895  0.709  0.686- 112 1.60  87 1.96 106 1.98 100 2.10 109 2.10
   3  0.292  0.120  0.292-  89 1.96  98 1.96  92 1.96  86 2.00
   4  0.295  0.293  0.120-  96 1.96  93 1.97  90 1.97  86 2.01
   5  0.292  0.297  0.292-  95 1.96  99 1.96  91 1.96  86 2.00
   6  0.706  0.884  0.701- 101 1.94 104 1.95 110 1.97  87 2.00
   7  0.706  0.709  0.701- 108 1.94 105 1.95 102 1.97  87 2.00
   8  0.716  0.709  0.867- 107 1.95 111 1.98 103 1.98  87 2.03
   9  0.932  0.166  0.444-  37 1.09
  10  0.160  0.929  0.475-  38 1.09
  11  0.455  0.453  0.930-  39 1.09
  12  0.454  0.453  0.163-  40 1.09
  13  0.454  0.930  0.163-  41 1.09
  14  0.455  0.163  0.930-  42 1.09
  15  0.932  0.458  0.444-  43 1.09
  16  0.161  0.436  0.474-  44 1.09
  17  0.175  0.449  0.926-  45 1.09
  18  0.932  0.459  0.151-  46 1.09
  19  0.450  0.934  0.449-  47 1.09
  20  0.450  0.167  0.449-  48 1.09
  21  0.059  0.840  0.584-  49 1.09
  22  0.831  0.077  0.552-  50 1.09
  23  0.550  0.550  0.834-  51 1.09
  24  0.550  0.549  0.067-  52 1.09
  25  0.544  0.071  0.548-  53 1.09
  26  0.544  0.838  0.548-  54 1.09
  27  0.086  0.545  0.823-  55 1.09
  28  0.843  0.555  0.048-  56 1.09
  29  0.831  0.541  0.552-  57 1.09
  30  0.059  0.518  0.584-  58 1.09
  31  0.550  0.066  0.834-  59 1.09
  32  0.550  0.833  0.067-  60 1.09
  33  0.869  0.831  0.491-  85 1.10
  34  0.871  0.880  0.380-  85 1.10
  35  0.808  0.947  0.450-  85 1.10
  36  0.771  0.863  0.469-  85 1.10
  37  0.959  0.095  0.475-   9 1.09  50 1.39  62 1.41
  38  0.088  0.961  0.493-  10 1.09  49 1.39  62 1.41
  39  0.476  0.474  0.959-  11 1.09  51 1.39  64 1.40
  40  0.476  0.474  0.091-  12 1.09  52 1.39  64 1.40
  41  0.475  0.959  0.091-  13 1.09  60 1.39  66 1.40
  42  0.476  0.091  0.959-  14 1.09  59 1.39  66 1.40
  43  0.959  0.471  0.475-  15 1.09  57 1.39  68 1.41
  44  0.088  0.458  0.493-  16 1.09  58 1.39  68 1.41
  45  0.103  0.473  0.952-  17 1.09  55 1.39  70 1.41
  46  0.965  0.478  0.079-  18 1.09  56 1.39  70 1.41
  47  0.471  0.963  0.471-  19 1.09  54 1.39  72 1.40
  48  0.471  0.095  0.471-  20 1.09  53 1.39  72 1.40
  49  0.031  0.911  0.554-  21 1.09  38 1.39  74 1.40
  50  0.903  0.045  0.535-  22 1.09  37 1.39  74 1.41
  51  0.529  0.528  0.906-  23 1.09  39 1.39  76 1.41
  52  0.529  0.528  0.037-  24 1.09  40 1.39  76 1.40
  53  0.523  0.042  0.526-  25 1.09  48 1.39  78 1.40
  54  0.523  0.910  0.526-  26 1.09  47 1.39  78 1.40
  55  0.053  0.526  0.895-  27 1.09  45 1.39  80 1.41
  56  0.916  0.531  0.022-  28 1.09  46 1.39  80 1.41
  57  0.903  0.517  0.535-  29 1.09  43 1.39  82 1.41
  58  0.032  0.504  0.554-  30 1.09  44 1.39  82 1.40
  59  0.529  0.037  0.906-  31 1.09  42 1.39  84 1.41
  60  0.529  0.906  0.038-  32 1.09  41 1.39  84 1.40
  61  0.113  0.106  0.387-  89 1.28  88 1.30  62 1.48
  62  0.053  0.054  0.453-  37 1.41  38 1.41  61 1.48
  63  0.391  0.390  0.110-  91 1.28  90 1.28  64 1.50
  64  0.449  0.447  0.052-  39 1.40  40 1.40  63 1.50
  65  0.391  0.110  0.110-  92 1.28  93 1.28  66 1.50
  66  0.448  0.052  0.052-  42 1.40  41 1.40  65 1.50
  67  0.114  0.394  0.387-  95 1.28  94 1.30  68 1.48
  68  0.053  0.441  0.452-  43 1.41  44 1.41  67 1.48
  69  0.114  0.391  0.104-  96 1.28  97 1.30  70 1.48
  70  0.059  0.448  0.045-  46 1.41  45 1.41  69 1.48
  71  0.390  0.113  0.384-  99 1.28  98 1.28  72 1.49
  72  0.445  0.056  0.443-  47 1.40  48 1.40  71 1.49
  73  0.876  0.900  0.635- 100 1.28 101 1.28  74 1.50
  74  0.938  0.953  0.575-  49 1.40  50 1.41  73 1.50
  75  0.613  0.614  0.886- 102 1.28 103 1.28  76 1.50
  76  0.556  0.556  0.945-  52 1.40  51 1.41  75 1.50
  77  0.606  0.892  0.612- 104 1.28 105 1.28  78 1.49
  78  0.549  0.949  0.553-  53 1.40  54 1.40  77 1.49
  79  0.904  0.613  0.869- 107 1.28 106 1.29  80 1.49
  80  0.959  0.556  0.929-  55 1.41  56 1.41  79 1.49
  81  0.876  0.590  0.635- 109 1.28 108 1.28  82 1.50
  82  0.938  0.534  0.575-  58 1.40  57 1.41  81 1.50
  83  0.613  0.887  0.886- 110 1.27 111 1.28  84 1.50
  84  0.556  0.944  0.945-  60 1.40  59 1.41  83 1.50
  85  0.830  0.880  0.448-  33 1.10  35 1.10  34 1.10  36 1.10
  86  0.242  0.252  0.253-   1 1.97   5 2.00   3 2.00   4 2.01
  87  0.764  0.752  0.732-   2 1.96   7 2.00   6 2.00   8 2.03
  88  0.079  0.190  0.348-  61 1.30   1 1.98
  89  0.198  0.066  0.371-  61 1.28   3 1.96
  90  0.370  0.365  0.071-  63 1.28   4 1.97
  91  0.366  0.370  0.193-  63 1.28   5 1.96
  92  0.366  0.071  0.194-  65 1.28   3 1.96
  93  0.371  0.194  0.071-  65 1.28   4 1.97
  94  0.079  0.383  0.348-  67 1.30   1 1.98
  95  0.198  0.366  0.371-  67 1.28   5 1.96
  96  0.199  0.366  0.069-  69 1.28   4 1.96
  97  0.072  0.369  0.190-  69 1.30   1 1.94
  98  0.368  0.074  0.361-  71 1.28   3 1.96
  99  0.368  0.197  0.361-  71 1.28   5 1.96
 100  0.902  0.820  0.685-  73 1.28   2 2.10
 101  0.797  0.941  0.630-  73 1.28   6 1.94
 102  0.629  0.640  0.803-  75 1.28   7 1.97
 103  0.640  0.634  0.923-  75 1.28   8 1.98
 104  0.627  0.931  0.635-  77 1.28   6 1.95
 105  0.628  0.808  0.634-  77 1.28   7 1.95
 106  0.945  0.635  0.785-  79 1.29   2 1.98
 107  0.819  0.637  0.907-  79 1.28   8 1.95
 108  0.797  0.633  0.629-  81 1.28   7 1.94
 109  0.902  0.593  0.686-  81 1.28   2 2.10
 110  0.629  0.928  0.803-  83 1.27   6 1.97
 111  0.640  0.803  0.923-  83 1.28   8 1.98
 112  0.953  0.732  0.583-   2 1.60
 

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=    310
   number of dos      NEDOS =    301   number of ions     NIONS =    112
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  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  28  49  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 =     484.0000    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 =  0.81E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      39.35       265.53
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.783997  1.481539  8.362829  0.614651
  Thomas-Fermi vector in A             =   1.888039
 
 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           68
 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) 
   0.11038208  0.29865885  0.29250220
   0.89529732  0.70906908  0.68630637
   0.29156670  0.11958166  0.29177482
   0.29489854  0.29260322  0.11998483
   0.29163720  0.29717537  0.29172234
   0.70616652  0.88397597  0.70097831
   0.70628904  0.70898660  0.70089727
   0.71554411  0.70867335  0.86725146
   0.93166151  0.16637160  0.44425819
   0.16030612  0.92919584  0.47500171
   0.45495298  0.45288472  0.92958679
   0.45409492  0.45288347  0.16283883
   0.45385100  0.93024989  0.16296039
   0.45486272  0.16261265  0.92967514
   0.93187105  0.45760387  0.44446412
   0.16054806  0.43623860  0.47448158
   0.17545473  0.44947865  0.92578047
   0.93175585  0.45900695  0.15057755
   0.45039514  0.93412165  0.44860457
   0.45024678  0.16703978  0.44853549
   0.05865101  0.83967426  0.58424979
   0.83071543  0.07656230  0.55163964
   0.55002640  0.55022758  0.83385481
   0.55028694  0.54922040  0.06711947
   0.54405283  0.07056783  0.54780874
   0.54419363  0.83771491  0.54785125
   0.08635017  0.54538419  0.82304034
   0.84302975  0.55476188  0.04784739
   0.83091554  0.54091364  0.55189539
   0.05887502  0.51790670  0.58396481
   0.54990114  0.06586952  0.83398368
   0.55002986  0.83341169  0.06726827
   0.86942250  0.83146145  0.49147916
   0.87126592  0.87967429  0.37961449
   0.80800735  0.94663124  0.45013108
   0.77124976  0.86336679  0.46873357
   0.95924161  0.09493096  0.47509405
   0.08794667  0.96116255  0.49290271
   0.47593163  0.47442340  0.95917048
   0.47560014  0.47438177  0.09070405
   0.47537489  0.95937306  0.09082694
   0.47579663  0.09051364  0.95927211
   0.95946262  0.47071583  0.47522159
   0.08818514  0.45849424  0.49258386
   0.10261199  0.47284018  0.95192120
   0.96530814  0.47805340  0.07888851
   0.47138050  0.96316648  0.47070116
   0.47130314  0.09490751  0.47066994
   0.03135147  0.91130493  0.55392343
   0.90298486  0.04497362  0.53517879
   0.52886177  0.52846337  0.90597099
   0.52901626  0.52806201  0.03744743
   0.52307386  0.04157195  0.52565701
   0.52316962  0.90984538  0.52567295
   0.05305469  0.52618109  0.89478984
   0.91587860  0.53136284  0.02173855
   0.90319204  0.51678090  0.53536479
   0.03157774  0.50375018  0.55375936
   0.52869939  0.03671354  0.90610451
   0.52877676  0.90551081  0.03760088
   0.11348933  0.10604000  0.38669438
   0.05273005  0.05364102  0.45250389
   0.39080475  0.38951971  0.10958420
   0.44854637  0.44711127  0.05207819
   0.39065439  0.11016086  0.10966325
   0.44837614  0.05231553  0.05218447
   0.11368628  0.39401875  0.38659341
   0.05295409  0.44136634  0.45241621
   0.11356871  0.39110986  0.10442474
   0.05945330  0.44801942  0.04475450
   0.38970329  0.11328067  0.38373170
   0.44533664  0.05594306  0.44282932
   0.87577964  0.90014440  0.63460682
   0.93813104  0.95253746  0.57532652
   0.61279188  0.61435159  0.88587055
   0.55589487  0.55584589  0.94453109
   0.60553399  0.89151634  0.61177288
   0.54926332  0.94881734  0.55336012
   0.90438889  0.61326130  0.86927818
   0.95905834  0.55610183  0.92901219
   0.87591674  0.58955734  0.63465864
   0.93834149  0.53404799  0.57540158
   0.61259327  0.88699076  0.88604792
   0.55568797  0.94374402  0.94468852
   0.82979877  0.88041944  0.44764269
   0.24207975  0.25241789  0.25321671
   0.76446562  0.75176877  0.73214498
   0.07896245  0.19026921  0.34780945
   0.19785467  0.06551337  0.37132495
   0.37047489  0.36466325  0.07071787
   0.36607940  0.36953698  0.19349533
   0.36576765  0.07098689  0.19357836
   0.37050049  0.19419950  0.07077832
   0.07910082  0.38310429  0.34783802
   0.19806066  0.36566270  0.37108249
   0.19885105  0.36632673  0.06867388
   0.07183895  0.36942576  0.18950898
   0.36826678  0.07382312  0.36075294
   0.36806618  0.19715106  0.36092299
   0.90231591  0.81985678  0.68462375
   0.79665179  0.94099637  0.62983597
   0.62949579  0.64030377  0.80251742
   0.64028079  0.63433987  0.92273342
   0.62677787  0.93086111  0.63499211
   0.62798607  0.80764790  0.63376651
   0.94516129  0.63513177  0.78468418
   0.81940441  0.63692706  0.90692489
   0.79717250  0.63345800  0.62894915
   0.90199134  0.59259065  0.68550259
   0.62925871  0.92768228  0.80271870
   0.64015953  0.80264364  0.92290347
   0.95300100  0.73163052  0.58255322
 
 position of ions in cartesian coordinates  (Angst):
   7.51131000  6.30777000  4.40330000
  29.37801000 14.93278000 10.33159000
   9.16773000  3.44727000  4.39235000
   9.24030000  5.30080000  1.80624000
  10.81652000  6.27999000  4.39156000
  27.66647000 17.80034000 10.55246000
  26.04415000 15.00846000 10.55124000
  27.75477000 15.88131000 13.05552000
  22.76327000  4.99832000  6.68782000
  15.97205000 17.32922000  7.15063000
  21.17751000 12.12988000 13.99391000
  14.04670000  8.08375000  2.45136000
  18.47308000 15.69940000  2.45319000
  18.48309000  7.49989000 13.99524000
  25.47152000  9.64518000  6.69092000
  11.39726000  9.46276000  7.14280000
  15.98151000 12.05546000 13.93661000
  22.75530000  8.11673000  2.26678000
  21.09623000 17.26850000  6.75325000
  13.97472000  5.03155000  6.75221000
  14.28963000 16.47766000  8.79524000
  21.07387000  4.13232000  8.30433000
  22.93715000 13.17753000 12.55277000
  15.81765000  9.11542000  1.01041000
  15.72215000  4.01648000  8.24666000
  22.84388000 16.25433000  8.24730000
  14.28293000 13.04320000 12.38997000
  21.06236000  9.10212000  0.72029000
  25.38887000 11.54106000  8.30818000
  11.30525000 11.34328000  8.79095000
  18.44144000  5.45167000 12.55471000
  18.45147000 13.64966000  1.01265000
  28.23102000 15.85710000  7.39868000
  27.67419000 16.03589000  5.71468000
  27.78902000 17.47611000  6.77623000
  26.51445000 16.24603000  7.05627000
  22.89260000  4.02141000  7.15202000
  15.10693000 17.93362000  7.42011000
  22.03688000 12.62958000 14.43926000
  13.97146000  8.04604000  1.36545000
  18.46895000 15.78333000  1.36730000
  18.47285000  6.50594000 14.44079000
  26.38494000 10.01665000  7.15394000
  10.44383000  9.91331000  7.41531000
  15.10413000 12.56607000 14.33013000
  22.88252000  8.04226000  1.18758000
  21.95590000 17.84843000  7.08589000
  13.89717000  3.99769000  7.08542000
  14.17194000 17.46029000  8.33871000
  21.95421000  3.54155000  8.05653000
  23.01600000 13.21090000 13.63840000
  14.95563000  8.62132000  0.56373000
  14.86254000  3.43704000  7.91319000
  22.92160000 17.28793000  7.91343000
  14.15953000 13.11549000 13.47008000
  21.93980000  8.59108000  0.32725000
  26.33788000 11.06886000  8.05933000
  10.39266000 10.95806000  8.33624000
  18.45106000  5.36715000 13.64041000
  18.45520000 14.64324000  0.56604000
   6.65498000  3.73214000  5.82126000
   5.66443000  3.24354000  6.81195000
  11.80310000  6.79194000  1.64967000
  12.86351000  7.40719000  0.78398000
   9.20876000  2.33599000  1.65086000
   9.19786000  1.10992000  0.78558000
   9.32996000  8.32548000  5.81974000
   9.26563000  9.42812000  6.81063000
   6.68242000  6.79008000  1.57200000
   5.66373000  7.38303000  0.67373000
  11.76348000  3.83201000  5.77666000
  12.80074000  3.22921000  6.66631000
  30.31318000 17.70802000  9.55331000
  31.39348000 18.23098000  8.66091000
  25.16668000 14.47493000 13.33581000
  24.12400000 13.85119000 14.21888000
  25.06195000 17.44989000  9.20957000
  24.01901000 18.05572000  8.33023000
  30.35369000 14.36998000 13.08603000
  31.38082000 13.77338000 13.98526000
  27.43408000 12.75377000  9.55409000
  27.51466000 11.55558000  8.66204000
  27.69464000 18.82504000 13.33848000
  27.72117000 20.03982000 14.22125000
  27.55141000 16.40676000  6.73877000
   9.13445000  5.36282000  3.81190000
  27.79871000 15.85582000 11.02164000
   6.44215000  4.87058000  5.23589000
   7.68448000  3.00455000  5.58989000
  10.83871000  6.19033000  1.06458000
  11.94259000  6.91597000  2.91286000
   9.16724000  2.15390000  2.91411000
   9.25792000  3.47139000  1.06549000
   8.23437000  7.94686000  5.23632000
  10.47125000  7.79129000  5.58624000
   7.68571000  6.20608000  1.03381000
   6.50496000  6.89316000  2.85285000
  10.79072000  3.08132000  5.43074000
  11.93304000  5.04956000  5.43330000
  30.51925000 16.69120000 10.30626000
  29.19592000 18.33452000  9.48149000
  24.94056000 14.44907000 12.08102000
  26.19868000 14.98831000 13.89074000
  26.03236000 18.20005000  9.55911000
  24.89980000 16.22807000  9.54066000
  30.51986000 14.27246000 11.81256000
  29.36309000 14.94616000 13.65276000
  26.34344000 13.42395000  9.46814000
  28.41253000 13.07046000 10.31949000
  27.60481000 19.03443000 12.08405000
  27.75981000 17.67401000 13.89330000
  29.68351000 14.74518000  8.76970000
 


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


 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 :     11917    11834

 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   291239. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      55550. kBytes
   fftplans  :      15965. kBytes
   grid      :      46623. kBytes
   one-center:        373. kBytes
   wavefun   :     142728. kBytes
 
     INWAV:  cpu time   14.5948: real time   14.6048
 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          760 (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    0.0051: real time    0.0051


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


    POTLOK:  cpu time    0.5937: real time    0.5941
    SETDIJ:  cpu time    0.0258: real time    0.0258
    TRIAL :  cpu time   20.4683: real time   20.4759
    CORREC:  cpu time    6.8823: real time    6.8843
    CHARGE:  cpu time    1.8494: real time    1.8499
    --------------------------------------------
      LOOP:  cpu time   29.8592: real time   29.8698

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7677111E+03  (-0.4037901E-08)
 number of electron     484.0000036 magnetization       4.0000000
 augmentation part       80.7557397 magnetization       1.9172795

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       294.25028321
  Ewald energy   TEWEN  =     34153.51572959
  -Hartree energ DENC   =    -63505.70698221
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1998.35645077
  PAW double counting   =     47634.14432919   -48829.91327678
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -6143.16060654
  atomic energy  EATOM  =     33630.80301002
  ---------------------------------------------------
  free energy    TOTEN  =      -767.71106275 eV

  energy without entropy =     -767.71106275  energy(sigma->0) =     -767.71106275


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




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


    POTLOK:  cpu time    0.5842: real time    0.5845
    SETDIJ:  cpu time    0.0230: real time    0.0230
    TRIAL :  cpu time   20.4679: real time   20.4733
    CORREC:  cpu time    6.7909: real time    6.7929
    CHARGE:  cpu time    1.8436: real time    1.8442
    --------------------------------------------
      LOOP:  cpu time   29.7104: real time   29.7188

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2910383E-10  (-0.2335858E-08)
 number of electron     484.0000036 magnetization       4.0000000
 augmentation part       80.7557416 magnetization       1.9172808

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       294.25028321
  Ewald energy   TEWEN  =     34153.51572959
  -Hartree energ DENC   =    -63505.70645777
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1998.35644881
  PAW double counting   =     47634.14507146   -48829.91415880
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -6143.16098927
  atomic energy  EATOM  =     33630.80301002
  ---------------------------------------------------
  free energy    TOTEN  =      -767.71106275 eV

  energy without entropy =     -767.71106275  energy(sigma->0) =     -767.71106275


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


  average scaling for gradient   1.0127


 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 -82.9305       2 -84.2951       3 -41.8312       4 -41.9374       5 -41.8325
       6 -41.7417       7 -41.7443       8 -42.0110       9 -40.8722      10 -40.7602
      11 -40.9322      12 -40.9213      13 -40.9190      14 -40.9304      15 -40.8701
      16 -40.7611      17 -40.8407      18 -40.9225      19 -40.8580      20 -40.8571
      21 -40.7454      22 -40.7560      23 -40.9086      24 -40.9431      25 -40.8484
      26 -40.8512      27 -40.8699      28 -40.8364      29 -40.7527      30 -40.7444
      31 -40.9039      32 -40.9410      33 -39.5524      34 -39.6812      35 -39.6741
      36 -39.7446      37 -57.6855      38 -57.6564      39 -57.8266      40 -57.8312
      41 -57.8285      42 -57.8241      43 -57.6841      44 -57.6566      45 -57.7274
      46 -57.7592      47 -57.7417      48 -57.7408      49 -57.6641      50 -57.6384
      51 -57.8166      52 -57.8402      53 -57.7363      54 -57.7375      55 -57.7511
      56 -57.7256      57 -57.6366      58 -57.6642      59 -57.8130      60 -57.8370
      61 -60.6133      62 -58.0226      63 -60.8059      64 -58.1619      65 -60.8046
      66 -58.1593      67 -60.6157      68 -58.0223      69 -60.6880      70 -58.0977
      71 -60.7091      72 -58.0533      73 -60.4960      74 -57.9414      75 -60.7803
      76 -58.1653      77 -60.6803      78 -58.0441      79 -60.7521      80 -58.0490
      81 -60.4942      82 -57.9416      83 -60.7737      84 -58.1612      85 -56.0335
      86 -79.1992      87 -79.2215      88 -79.6488      89 -79.4196      90 -79.5436
      91 -79.5440      92 -79.5424      93 -79.5434      94 -79.6482      95 -79.4222
      96 -79.4854      97 -79.8250      98 -79.4490      99 -79.4501     100 -79.0938
     101 -79.2973     102 -79.5016     103 -79.5339     104 -79.4322     105 -79.4334
     106 -79.5979     107 -79.4796     108 -79.2952     109 -79.0892     110 -79.4924
     111 -79.5291     112 -78.6353
 
 
 
 E-fermi :  -2.2323     XC(G=0):  -3.1134     alpha+bet : -2.0170


 spin component 1

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -68.4714      1.00000
      2     -67.7808      1.00000
      3     -42.6260      1.00000
      4     -42.2754      1.00000
      5     -42.2302      1.00000
      6     -41.8017      1.00000
      7     -41.6496      1.00000
      8     -41.6023      1.00000
      9     -25.9903      1.00000
     10     -25.9707      1.00000
     11     -25.9659      1.00000
     12     -25.9448      1.00000
     13     -25.9366      1.00000
     14     -25.9073      1.00000
     15     -25.8984      1.00000
     16     -25.8857      1.00000
     17     -25.8551      1.00000
     18     -25.8379      1.00000
     19     -25.6663      1.00000
     20     -25.6449      1.00000
     21     -23.7666      1.00000
     22     -23.7428      1.00000
     23     -23.7357      1.00000
     24     -23.7124      1.00000
     25     -23.7065      1.00000
     26     -23.6852      1.00000
     27     -23.6821      1.00000
     28     -23.6649      1.00000
     29     -23.5988      1.00000
     30     -23.5660      1.00000
     31     -23.3731      1.00000
     32     -23.3351      1.00000
     33     -22.1502      1.00000
     34     -22.1273      1.00000
     35     -20.4355      1.00000
     36     -20.3641      1.00000
     37     -20.3616      1.00000
     38     -20.3103      1.00000
     39     -20.2826      1.00000
     40     -20.1835      1.00000
     41     -20.1821      1.00000
     42     -18.0585      1.00000
     43     -18.0509      1.00000
     44     -18.0223      1.00000
     45     -17.9906      1.00000
     46     -17.9094      1.00000
     47     -17.9046      1.00000
     48     -17.4427      1.00000
     49     -17.4403      1.00000
     50     -17.3942      1.00000
     51     -17.3761      1.00000
     52     -17.2795      1.00000
     53     -17.2782      1.00000
     54     -15.4208      1.00000
     55     -15.3706      1.00000
     56     -15.3469      1.00000
     57     -15.3068      1.00000
     58     -15.2354      1.00000
     59     -15.2203      1.00000
     60     -15.0342      1.00000
     61     -13.9475      1.00000
     62     -13.9410      1.00000
     63     -13.8870      1.00000
     64     -13.8655      1.00000
     65     -13.7672      1.00000
     66     -13.7605      1.00000
     67     -13.5704      1.00000
     68     -13.4464      1.00000
     69     -13.4079      1.00000
     70     -13.3491      1.00000
     71     -13.2152      1.00000
     72     -13.1824      1.00000
     73     -12.7004      1.00000
     74     -12.6489      1.00000
     75     -12.6123      1.00000
     76     -12.5856      1.00000
     77     -12.4644      1.00000
     78     -12.4504      1.00000
     79     -11.8583      1.00000
     80     -11.8403      1.00000
     81     -11.7939      1.00000
     82     -11.7612      1.00000
     83     -11.7311      1.00000
     84     -11.7146      1.00000
     85     -11.6681      1.00000
     86     -11.6569      1.00000
     87     -11.5907      1.00000
     88     -11.5649      1.00000
     89     -11.5303      1.00000
     90     -11.5030      1.00000
     91     -11.4427      1.00000
     92     -11.3948      1.00000
     93     -11.3720      1.00000
     94     -11.3241      1.00000
     95     -11.0151      1.00000
     96     -10.8842      1.00000
     97     -10.8607      1.00000
     98     -10.8464      1.00000
     99     -10.8349      1.00000
    100     -10.7712      1.00000
    101     -10.6529      1.00000
    102     -10.6439      1.00000
    103     -10.2128      1.00000
    104     -10.1887      1.00000
    105     -10.1777      1.00000
    106     -10.1419      1.00000
    107     -10.1136      1.00000
    108     -10.1099      1.00000
    109     -10.0966      1.00000
    110     -10.0649      1.00000
    111     -10.0306      1.00000
    112     -10.0058      1.00000
    113      -9.9731      1.00000
    114      -9.9476      1.00000
    115      -9.9296      1.00000
    116      -9.8894      1.00000
    117      -9.8702      1.00000
    118      -9.8560      1.00000
    119      -9.8440      1.00000
    120      -9.8099      1.00000
    121      -9.7874      1.00000
    122      -9.7809      1.00000
    123      -9.7734      1.00000
    124      -9.7669      1.00000
    125      -9.7572      1.00000
    126      -9.7274      1.00000
    127      -9.6839      1.00000
    128      -9.6175      1.00000
    129      -9.6019      1.00000
    130      -9.5967      1.00000
    131      -9.5158      1.00000
    132      -9.5025      1.00000
    133      -9.4702      1.00000
    134      -9.4209      1.00000
    135      -9.3766      1.00000
    136      -9.3104      1.00000
    137      -9.2978      1.00000
    138      -9.2516      1.00000
    139      -9.2402      1.00000
    140      -9.2200      1.00000
    141      -9.1830      1.00000
    142      -9.1589      1.00000
    143      -9.1382      1.00000
    144      -9.1311      1.00000
    145      -9.1046      1.00000
    146      -9.0791      1.00000
    147      -9.0669      1.00000
    148      -9.0408      1.00000
    149      -8.9729      1.00000
    150      -8.9679      1.00000
    151      -8.9166      1.00000
    152      -8.8924      1.00000
    153      -8.8527      1.00000
    154      -8.8270      1.00000
    155      -8.7939      1.00000
    156      -8.6916      1.00000
    157      -8.6404      1.00000
    158      -8.5742      1.00000
    159      -8.4933      1.00000
    160      -8.4699      1.00000
    161      -8.4332      1.00000
    162      -8.4200      1.00000
    163      -8.3863      1.00000
    164      -8.3299      1.00000
    165      -8.2670      1.00000
    166      -8.2433      1.00000
    167      -8.2369      1.00000
    168      -8.1981      1.00000
    169      -8.0171      1.00000
    170      -7.9448      1.00000
    171      -7.9026      1.00000
    172      -7.8711      1.00000
    173      -7.8552      1.00000
    174      -7.7980      1.00000
    175      -7.7823      1.00000
    176      -7.7701      1.00000
    177      -7.7336      1.00000
    178      -7.6990      1.00000
    179      -7.6754      1.00000
    180      -7.6337      1.00000
    181      -7.5048      1.00000
    182      -7.4712      1.00000
    183      -7.4317      1.00000
    184      -7.1139      1.00000
    185      -7.0954      1.00000
    186      -7.0875      1.00000
    187      -7.0237      1.00000
    188      -7.0134      1.00000
    189      -6.9977      1.00000
    190      -6.9357      1.00000
    191      -6.9168      1.00000
    192      -6.9019      1.00000
    193      -6.8333      1.00000
    194      -6.7227      1.00000
    195      -6.6854      1.00000
    196      -6.6001      1.00000
    197      -6.5755      1.00000
    198      -6.5723      1.00000
    199      -6.5526      1.00000
    200      -6.4699      1.00000
    201      -6.4139      1.00000
    202      -6.3419      1.00000
    203      -6.3116      1.00000
    204      -6.2575      1.00000
    205      -6.2410      1.00000
    206      -6.2167      1.00000
    207      -6.2067      1.00000
    208      -6.0995      1.00000
    209      -5.9329      1.00000
    210      -5.9179      1.00000
    211      -5.8910      1.00000
    212      -5.8780      1.00000
    213      -5.8533      1.00000
    214      -5.8190      1.00000
    215      -5.8139      1.00000
    216      -5.7517      1.00000
    217      -5.7433      1.00000
    218      -5.7382      1.00000
    219      -5.6922      1.00000
    220      -5.6790      1.00000
    221      -5.6438      1.00000
    222      -5.6304      1.00000
    223      -5.6201      1.00000
    224      -5.6060      1.00000
    225      -5.5658      1.00000
    226      -5.4681      1.00000
    227      -5.4480      1.00000
    228      -5.4347      1.00000
    229      -5.4122      1.00000
    230      -5.3857      1.00000
    231      -5.3560      1.00000
    232      -5.3356      1.00000
    233      -5.3340      1.00000
    234      -5.3304      1.00000
    235      -5.2823      1.00000
    236      -5.2772      1.00000
    237      -5.2595      1.00000
    238      -5.2549      1.00000
    239      -5.1608      1.00000
    240      -5.1525      1.00000
    241      -3.0247      1.00000
    242      -2.6924      1.00000
    243      -2.6503      1.00000
    244      -2.2825      1.00000
    245      -1.8077      0.00000
    246      -1.7201      0.00000
    247      -1.7101      0.00000
    248      -1.6583      0.00000
    249      -1.5878      0.00000
    250      -1.5334      0.00000
    251      -1.4124      0.00000
    252      -1.2866      0.00000
    253      -1.2226      0.00000
    254      -1.0062      0.00000
    255      -0.5423      0.00000
    256      -0.2679      0.00000
    257      -0.2239      0.00000
    258      -0.1894      0.00000
    259      -0.1823      0.00000
    260      -0.1049      0.00000
    261      -0.1030      0.00000
    262      -0.0216      0.00000
    263      -0.0091      0.00000
    264       0.0100      0.00000
    265       0.0348      0.00000
    266       0.0561      0.00000
    267       0.1421      0.00000
    268       0.2133      0.00000
    269       0.3003      0.00000
    270       0.7113      0.00000
    271       0.7587      0.00000
    272       0.8818      0.00000
    273       0.9307      0.00000
    274       0.9616      0.00000
    275       1.0680      0.00000
    276       1.1728      0.00000
    277       1.2443      0.00000
    278       1.3876      0.00000
    279       1.4173      0.00000
    280       1.4399      0.00000
    281       1.5235      0.00000
    282       1.5914      0.00000
    283       1.6313      0.00000
    284       1.6767      0.00000
    285       1.7083      0.00000
    286       1.7282      0.00000
    287       1.7873      0.00000
    288       1.8263      0.00000
    289       1.8608      0.00000
    290       1.8864      0.00000
    291       1.9072      0.00000
    292       1.9448      0.00000
    293       1.9891      0.00000
    294       2.0116      0.00000
    295       2.0347      0.00000
    296       2.0650      0.00000
    297       2.0797      0.00000
    298       2.2028      0.00000
    299       2.2255      0.00000
    300       2.2485      0.00000
    301       2.2891      0.00000
    302       2.3652      0.00000
    303       2.3897      0.00000
    304       2.4358      0.00000
    305       2.4712      0.00000
    306       2.5090      0.00000
    307       2.5749      0.00000
    308       2.6091      0.00000
    309       2.6455      0.00000
    310       2.6667      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -68.4714      1.00000
      2     -67.7808      1.00000
      3     -42.6260      1.00000
      4     -42.2754      1.00000
      5     -42.2302      1.00000
      6     -41.8017      1.00000
      7     -41.6496      1.00000
      8     -41.6023      1.00000
      9     -25.9903      1.00000
     10     -25.9707      1.00000
     11     -25.9659      1.00000
     12     -25.9448      1.00000
     13     -25.9366      1.00000
     14     -25.9074      1.00000
     15     -25.8984      1.00000
     16     -25.8857      1.00000
     17     -25.8551      1.00000
     18     -25.8379      1.00000
     19     -25.6663      1.00000
     20     -25.6449      1.00000
     21     -23.7666      1.00000
     22     -23.7428      1.00000
     23     -23.7357      1.00000
     24     -23.7124      1.00000
     25     -23.7065      1.00000
     26     -23.6852      1.00000
     27     -23.6821      1.00000
     28     -23.6649      1.00000
     29     -23.5988      1.00000
     30     -23.5660      1.00000
     31     -23.3731      1.00000
     32     -23.3351      1.00000
     33     -22.1502      1.00000
     34     -22.1273      1.00000
     35     -20.4355      1.00000
     36     -20.3641      1.00000
     37     -20.3616      1.00000
     38     -20.3103      1.00000
     39     -20.2826      1.00000
     40     -20.1835      1.00000
     41     -20.1821      1.00000
     42     -18.0578      1.00000
     43     -18.0507      1.00000
     44     -18.0229      1.00000
     45     -17.9904      1.00000
     46     -17.9098      1.00000
     47     -17.9048      1.00000
     48     -17.4427      1.00000
     49     -17.4403      1.00000
     50     -17.3942      1.00000
     51     -17.3761      1.00000
     52     -17.2795      1.00000
     53     -17.2783      1.00000
     54     -15.4070      1.00000
     55     -15.3796      1.00000
     56     -15.3425      1.00000
     57     -15.3066      1.00000
     58     -15.2434      1.00000
     59     -15.2239      1.00000
     60     -15.0342      1.00000
     61     -13.9479      1.00000
     62     -13.9413      1.00000
     63     -13.8872      1.00000
     64     -13.8664      1.00000
     65     -13.7685      1.00000
     66     -13.7612      1.00000
     67     -13.5280      1.00000
     68     -13.4616      1.00000
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     70     -13.3574      1.00000
     71     -13.2394      1.00000
     72     -13.1942      1.00000
     73     -12.6830      1.00000
     74     -12.6453      1.00000
     75     -12.6175      1.00000
     76     -12.5838      1.00000
     77     -12.4674      1.00000
     78     -12.4527      1.00000
     79     -11.8607      1.00000
     80     -11.8436      1.00000
     81     -11.7884      1.00000
     82     -11.7593      1.00000
     83     -11.7310      1.00000
     84     -11.7182      1.00000
     85     -11.6648      1.00000
     86     -11.6498      1.00000
     87     -11.6033      1.00000
     88     -11.5606      1.00000
     89     -11.5242      1.00000
     90     -11.5061      1.00000
     91     -11.4437      1.00000
     92     -11.3959      1.00000
     93     -11.3724      1.00000
     94     -11.3217      1.00000
     95     -11.0164      1.00000
     96     -10.8837      1.00000
     97     -10.8609      1.00000
     98     -10.8458      1.00000
     99     -10.8358      1.00000
    100     -10.7696      1.00000
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    166      -8.2683      1.00000
    167      -8.2399      1.00000
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    169      -7.9936      1.00000
    170      -7.9042      1.00000
    171      -7.8766      1.00000
    172      -7.8558      1.00000
    173      -7.8481      1.00000
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    180      -7.6522      1.00000
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    206      -6.2192      1.00000
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    209      -5.9262      1.00000
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    225      -5.5579      1.00000
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    227      -5.4478      1.00000
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    231      -5.3556      1.00000
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    235      -5.2818      1.00000
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    238      -5.2536      1.00000
    239      -5.1599      1.00000
    240      -5.1512      1.00000
    241      -3.0248      1.00000
    242      -2.6924      1.00000
    243      -2.6501      1.00000
    244      -2.2814      1.00000
    245      -1.7998      0.00000
    246      -1.7223      0.00000
    247      -1.7110      0.00000
    248      -1.6615      0.00000
    249      -1.5960      0.00000
    250      -1.5327      0.00000
    251      -1.4107      0.00000
    252      -1.2884      0.00000
    253      -1.2244      0.00000
    254      -1.0051      0.00000
    255      -0.5420      0.00000
    256      -0.2633      0.00000
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    263      -0.0098      0.00000
    264       0.0088      0.00000
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    266       0.0885      0.00000
    267       0.1437      0.00000
    268       0.2113      0.00000
    269       0.2676      0.00000
    270       0.7125      0.00000
    271       0.7439      0.00000
    272       0.8665      0.00000
    273       0.8820      0.00000
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    275       1.1117      0.00000
    276       1.1442      0.00000
    277       1.2785      0.00000
    278       1.3260      0.00000
    279       1.4570      0.00000
    280       1.5284      0.00000
    281       1.5981      0.00000
    282       1.6249      0.00000
    283       1.6653      0.00000
    284       1.6972      0.00000
    285       1.7452      0.00000
    286       1.7807      0.00000
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    288       1.8431      0.00000
    289       1.8646      0.00000
    290       1.8996      0.00000
    291       1.9150      0.00000
    292       1.9413      0.00000
    293       1.9584      0.00000
    294       1.9878      0.00000
    295       2.0191      0.00000
    296       2.0651      0.00000
    297       2.0838      0.00000
    298       2.1068      0.00000
    299       2.1389      0.00000
    300       2.1655      0.00000
    301       2.2102      0.00000
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    303       2.3551      0.00000
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    305       2.4049      0.00000
    306       2.4501      0.00000
    307       2.4900      0.00000
    308       2.5321      0.00000
    309       2.5498      0.00000
    310       2.6075      0.00000

 k-point     3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -68.4714      1.00000
      2     -67.7808      1.00000
      3     -42.6260      1.00000
      4     -42.2754      1.00000
      5     -42.2302      1.00000
      6     -41.8017      1.00000
      7     -41.6496      1.00000
      8     -41.6023      1.00000
      9     -25.9903      1.00000
     10     -25.9707      1.00000
     11     -25.9659      1.00000
     12     -25.9448      1.00000
     13     -25.9366      1.00000
     14     -25.9074      1.00000
     15     -25.8984      1.00000
     16     -25.8857      1.00000
     17     -25.8551      1.00000
     18     -25.8379      1.00000
     19     -25.6663      1.00000
     20     -25.6449      1.00000
     21     -23.7666      1.00000
     22     -23.7428      1.00000
     23     -23.7357      1.00000
     24     -23.7124      1.00000
     25     -23.7065      1.00000
     26     -23.6852      1.00000
     27     -23.6821      1.00000
     28     -23.6649      1.00000
     29     -23.5988      1.00000
     30     -23.5660      1.00000
     31     -23.3731      1.00000
     32     -23.3351      1.00000
     33     -22.1502      1.00000
     34     -22.1273      1.00000
     35     -20.4355      1.00000
     36     -20.3640      1.00000
     37     -20.3616      1.00000
     38     -20.3104      1.00000
     39     -20.2826      1.00000
     40     -20.1835      1.00000
     41     -20.1821      1.00000
     42     -18.0575      1.00000
     43     -18.0510      1.00000
     44     -18.0227      1.00000
     45     -17.9907      1.00000
     46     -17.9098      1.00000
     47     -17.9046      1.00000
     48     -17.4427      1.00000
     49     -17.4403      1.00000
     50     -17.3942      1.00000
     51     -17.3761      1.00000
     52     -17.2795      1.00000
     53     -17.2782      1.00000
     54     -15.4060      1.00000
     55     -15.3762      1.00000
     56     -15.3492      1.00000
     57     -15.3093      1.00000
     58     -15.2420      1.00000
     59     -15.2198      1.00000
     60     -15.0342      1.00000
     61     -13.9483      1.00000
     62     -13.9405      1.00000
     63     -13.8883      1.00000
     64     -13.8664      1.00000
     65     -13.7680      1.00000
     66     -13.7606      1.00000
     67     -13.5179      1.00000
     68     -13.4716      1.00000
     69     -13.4101      1.00000
     70     -13.3580      1.00000
     71     -13.2385      1.00000
     72     -13.1806      1.00000
     73     -12.6792      1.00000
     74     -12.6543      1.00000
     75     -12.6150      1.00000
     76     -12.5853      1.00000
     77     -12.4678      1.00000
     78     -12.4509      1.00000
     79     -11.8701      1.00000
     80     -11.8231      1.00000
     81     -11.8006      1.00000
     82     -11.7576      1.00000
     83     -11.7291      1.00000
     84     -11.7097      1.00000
     85     -11.6780      1.00000
     86     -11.6708      1.00000
     87     -11.5821      1.00000
     88     -11.5512      1.00000
     89     -11.5345      1.00000
     90     -11.4737      1.00000
     91     -11.4665      1.00000
     92     -11.4201      1.00000
     93     -11.3545      1.00000
     94     -11.3199      1.00000
     95     -11.0221      1.00000
     96     -10.8837      1.00000
     97     -10.8575      1.00000
     98     -10.8452      1.00000
     99     -10.8351      1.00000
    100     -10.7694      1.00000
    101     -10.6571      1.00000
    102     -10.6429      1.00000
    103     -10.2107      1.00000
    104     -10.1924      1.00000
    105     -10.1803      1.00000
    106     -10.1395      1.00000
    107     -10.1143      1.00000
    108     -10.1130      1.00000
    109     -10.0928      1.00000
    110     -10.0639      1.00000
    111     -10.0364      1.00000
    112     -10.0136      1.00000
    113      -9.9690      1.00000
    114      -9.9400      1.00000
    115      -9.9192      1.00000
    116      -9.8884      1.00000
    117      -9.8676      1.00000
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    125      -9.7537      1.00000
    126      -9.7106      1.00000
    127      -9.6815      1.00000
    128      -9.6278      1.00000
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    140      -9.2198      1.00000
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    143      -9.1323      1.00000
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    150      -8.9670      1.00000
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    160      -8.4734      1.00000
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    168      -8.2004      1.00000
    169      -7.9862      1.00000
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    180      -7.6261      1.00000
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    184      -7.1138      1.00000
    185      -7.0953      1.00000
    186      -7.0855      1.00000
    187      -7.0246      1.00000
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    189      -6.9977      1.00000
    190      -6.9379      1.00000
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    192      -6.8999      1.00000
    193      -6.8337      1.00000
    194      -6.7223      1.00000
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    200      -6.4699      1.00000
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    202      -6.3417      1.00000
    203      -6.3119      1.00000
    204      -6.2576      1.00000
    205      -6.2392      1.00000
    206      -6.2189      1.00000
    207      -6.2065      1.00000
    208      -6.0998      1.00000
    209      -5.9242      1.00000
    210      -5.9099      1.00000
    211      -5.8935      1.00000
    212      -5.8785      1.00000
    213      -5.8617      1.00000
    214      -5.8243      1.00000
    215      -5.8135      1.00000
    216      -5.7524      1.00000
    217      -5.7400      1.00000
    218      -5.7333      1.00000
    219      -5.6907      1.00000
    220      -5.6812      1.00000
    221      -5.6510      1.00000
    222      -5.6295      1.00000
    223      -5.6229      1.00000
    224      -5.6108      1.00000
    225      -5.5654      1.00000
    226      -5.4710      1.00000
    227      -5.4458      1.00000
    228      -5.4334      1.00000
    229      -5.4120      1.00000
    230      -5.3851      1.00000
    231      -5.3542      1.00000
    232      -5.3353      1.00000
    233      -5.3331      1.00000
    234      -5.3284      1.00000
    235      -5.2809      1.00000
    236      -5.2777      1.00000
    237      -5.2613      1.00000
    238      -5.2546      1.00000
    239      -5.1607      1.00000
    240      -5.1518      1.00000
    241      -3.0243      1.00000
    242      -2.6922      1.00000
    243      -2.6494      1.00000
    244      -2.2803      1.00000
    245      -1.7986      0.00000
    246      -1.7647      0.00000
    247      -1.7049      0.00000
    248      -1.6633      0.00000
    249      -1.6028      0.00000
    250      -1.4644      0.00000
    251      -1.3995      0.00000
    252      -1.2872      0.00000
    253      -1.2629      0.00000
    254      -1.0061      0.00000
    255      -0.5419      0.00000
    256      -0.2665      0.00000
    257      -0.2163      0.00000
    258      -0.1896      0.00000
    259      -0.1815      0.00000
    260      -0.1056      0.00000
    261      -0.1032      0.00000
    262      -0.0214      0.00000
    263      -0.0107      0.00000
    264       0.0193      0.00000
    265       0.0382      0.00000
    266       0.0930      0.00000
    267       0.1385      0.00000
    268       0.1801      0.00000
    269       0.2871      0.00000
    270       0.7124      0.00000
    271       0.7534      0.00000
    272       0.8387      0.00000
    273       0.8725      0.00000
    274       0.9599      0.00000
    275       1.1082      0.00000
    276       1.2311      0.00000
    277       1.2867      0.00000
    278       1.3500      0.00000
    279       1.3671      0.00000
    280       1.5198      0.00000
    281       1.5688      0.00000
    282       1.6158      0.00000
    283       1.6311      0.00000
    284       1.7115      0.00000
    285       1.7695      0.00000
    286       1.7814      0.00000
    287       1.8149      0.00000
    288       1.8431      0.00000
    289       1.8714      0.00000
    290       1.8786      0.00000
    291       1.9135      0.00000
    292       1.9294      0.00000
    293       1.9764      0.00000
    294       1.9918      0.00000
    295       2.0063      0.00000
    296       2.0345      0.00000
    297       2.0649      0.00000
    298       2.0924      0.00000
    299       2.1455      0.00000
    300       2.2190      0.00000
    301       2.2547      0.00000
    302       2.2752      0.00000
    303       2.3640      0.00000
    304       2.3762      0.00000
    305       2.4124      0.00000
    306       2.4687      0.00000
    307       2.5062      0.00000
    308       2.5414      0.00000
    309       2.6005      0.00000
    310       2.6888      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -68.4714      1.00000
      2     -67.7808      1.00000
      3     -42.6260      1.00000
      4     -42.2754      1.00000
      5     -42.2302      1.00000
      6     -41.8017      1.00000
      7     -41.6496      1.00000
      8     -41.6023      1.00000
      9     -25.9903      1.00000
     10     -25.9707      1.00000
     11     -25.9659      1.00000
     12     -25.9448      1.00000
     13     -25.9366      1.00000
     14     -25.9073      1.00000
     15     -25.8984      1.00000
     16     -25.8857      1.00000
     17     -25.8551      1.00000
     18     -25.8379      1.00000
     19     -25.6663      1.00000
     20     -25.6449      1.00000
     21     -23.7666      1.00000
     22     -23.7428      1.00000
     23     -23.7357      1.00000
     24     -23.7124      1.00000
     25     -23.7065      1.00000
     26     -23.6852      1.00000
     27     -23.6821      1.00000
     28     -23.6649      1.00000
     29     -23.5988      1.00000
     30     -23.5660      1.00000
     31     -23.3731      1.00000
     32     -23.3351      1.00000
     33     -22.1502      1.00000
     34     -22.1273      1.00000
     35     -20.4355      1.00000
     36     -20.3641      1.00000
     37     -20.3616      1.00000
     38     -20.3104      1.00000
     39     -20.2826      1.00000
     40     -20.1835      1.00000
     41     -20.1821      1.00000
     42     -18.0579      1.00000
     43     -18.0508      1.00000
     44     -18.0222      1.00000
     45     -17.9909      1.00000
     46     -17.9097      1.00000
     47     -17.9048      1.00000
     48     -17.4427      1.00000
     49     -17.4403      1.00000
     50     -17.3942      1.00000
     51     -17.3761      1.00000
     52     -17.2795      1.00000
     53     -17.2782      1.00000
     54     -15.4152      1.00000
     55     -15.3602      1.00000
     56     -15.3481      1.00000
     57     -15.3172      1.00000
     58     -15.2377      1.00000
     59     -15.2241      1.00000
     60     -15.0342      1.00000
     61     -13.9483      1.00000
     62     -13.9408      1.00000
     63     -13.8879      1.00000
     64     -13.8656      1.00000
     65     -13.7682      1.00000
     66     -13.7610      1.00000
     67     -13.5417      1.00000
     68     -13.4322      1.00000
     69     -13.4097      1.00000
     70     -13.3749      1.00000
     71     -13.2224      1.00000
     72     -13.1959      1.00000
     73     -12.6864      1.00000
     74     -12.6443      1.00000
     75     -12.6119      1.00000
     76     -12.5922      1.00000
     77     -12.4661      1.00000
     78     -12.4517      1.00000
     79     -11.8709      1.00000
     80     -11.8292      1.00000
     81     -11.7963      1.00000
     82     -11.7578      1.00000
     83     -11.7300      1.00000
     84     -11.7089      1.00000
     85     -11.6729      1.00000
     86     -11.6559      1.00000
     87     -11.6018      1.00000
     88     -11.5519      1.00000
     89     -11.5322      1.00000
     90     -11.4826      1.00000
     91     -11.4630      1.00000
     92     -11.4177      1.00000
     93     -11.3540      1.00000
     94     -11.3148      1.00000
     95     -11.0229      1.00000
     96     -10.8830      1.00000
     97     -10.8577      1.00000
     98     -10.8447      1.00000
     99     -10.8360      1.00000
    100     -10.7710      1.00000
    101     -10.6571      1.00000
    102     -10.6427      1.00000
    103     -10.2077      1.00000
    104     -10.1933      1.00000
    105     -10.1800      1.00000
    106     -10.1415      1.00000
    107     -10.1175      1.00000
    108     -10.1120      1.00000
    109     -10.0942      1.00000
    110     -10.0659      1.00000
    111     -10.0358      1.00000
    112     -10.0014      1.00000
    113      -9.9716      1.00000
    114      -9.9453      1.00000
    115      -9.9164      1.00000
    116      -9.8867      1.00000
    117      -9.8735      1.00000
    118      -9.8638      1.00000
    119      -9.8405      1.00000
    120      -9.8161      1.00000
    121      -9.7903      1.00000
    122      -9.7796      1.00000
    123      -9.7701      1.00000
    124      -9.7647      1.00000
    125      -9.7577      1.00000
    126      -9.7209      1.00000
    127      -9.6806      1.00000
    128      -9.6295      1.00000
    129      -9.6023      1.00000
    130      -9.5956      1.00000
    131      -9.5271      1.00000
    132      -9.4933      1.00000
    133      -9.4752      1.00000
    134      -9.4294      1.00000
    135      -9.3719      1.00000
    136      -9.3049      1.00000
    137      -9.2946      1.00000
    138      -9.2794      1.00000
    139      -9.2375      1.00000
    140      -9.2177      1.00000
    141      -9.1780      1.00000
    142      -9.1409      1.00000
    143      -9.1380      1.00000
    144      -9.1265      1.00000
    145      -9.1029      1.00000
    146      -9.0825      1.00000
    147      -9.0696      1.00000
    148      -9.0377      1.00000
    149      -8.9749      1.00000
    150      -8.9685      1.00000
    151      -8.8999      1.00000
    152      -8.8786      1.00000
    153      -8.8627      1.00000
    154      -8.8254      1.00000
    155      -8.8078      1.00000
    156      -8.6918      1.00000
    157      -8.6455      1.00000
    158      -8.5700      1.00000
    159      -8.4900      1.00000
    160      -8.4517      1.00000
    161      -8.4350      1.00000
    162      -8.3991      1.00000
    163      -8.3880      1.00000
    164      -8.3443      1.00000
    165      -8.3113      1.00000
    166      -8.2899      1.00000
    167      -8.2279      1.00000
    168      -8.1987      1.00000
    169      -7.9800      1.00000
    170      -7.9111      1.00000
    171      -7.8782      1.00000
    172      -7.8709      1.00000
    173      -7.8425      1.00000
    174      -7.8225      1.00000
    175      -7.7892      1.00000
    176      -7.7689      1.00000
    177      -7.7505      1.00000
    178      -7.7009      1.00000
    179      -7.6830      1.00000
    180      -7.6359      1.00000
    181      -7.5040      1.00000
    182      -7.4710      1.00000
    183      -7.4320      1.00000
    184      -7.1143      1.00000
    185      -7.0953      1.00000
    186      -7.0863      1.00000
    187      -7.0255      1.00000
    188      -7.0108      1.00000
    189      -6.9976      1.00000
    190      -6.9375      1.00000
    191      -6.9164      1.00000
    192      -6.9003      1.00000
    193      -6.8331      1.00000
    194      -6.7244      1.00000
    195      -6.6867      1.00000
    196      -6.5991      1.00000
    197      -6.5756      1.00000
    198      -6.5723      1.00000
    199      -6.5512      1.00000
    200      -6.4699      1.00000
    201      -6.4141      1.00000
    202      -6.3418      1.00000
    203      -6.3116      1.00000
    204      -6.2573      1.00000
    205      -6.2389      1.00000
    206      -6.2196      1.00000
    207      -6.2069      1.00000
    208      -6.0993      1.00000
    209      -5.9294      1.00000
    210      -5.9108      1.00000
    211      -5.8902      1.00000
    212      -5.8818      1.00000
    213      -5.8643      1.00000
    214      -5.8210      1.00000
    215      -5.8026      1.00000
    216      -5.7553      1.00000
    217      -5.7392      1.00000
    218      -5.7236      1.00000
    219      -5.6912      1.00000
    220      -5.6782      1.00000
    221      -5.6613      1.00000
    222      -5.6429      1.00000
    223      -5.6221      1.00000
    224      -5.6051      1.00000
    225      -5.5656      1.00000
    226      -5.4678      1.00000
    227      -5.4463      1.00000
    228      -5.4334      1.00000
    229      -5.4139      1.00000
    230      -5.3843      1.00000
    231      -5.3540      1.00000
    232      -5.3364      1.00000
    233      -5.3341      1.00000
    234      -5.3290      1.00000
    235      -5.2807      1.00000
    236      -5.2776      1.00000
    237      -5.2601      1.00000
    238      -5.2542      1.00000
    239      -5.1601      1.00000
    240      -5.1518      1.00000
    241      -3.0242      1.00000
    242      -2.6923      1.00000
    243      -2.6495      1.00000
    244      -2.2794      1.00000
    245      -1.7966      0.00000
    246      -1.7679      0.00000
    247      -1.7114      0.00000
    248      -1.6599      0.00000
    249      -1.5941      0.00000
    250      -1.4691      0.00000
    251      -1.3986      0.00000
    252      -1.2886      0.00000
    253      -1.2646      0.00000
    254      -1.0052      0.00000
    255      -0.5417      0.00000
    256      -0.2640      0.00000
    257      -0.2198      0.00000
    258      -0.1892      0.00000
    259      -0.1818      0.00000
    260      -0.1053      0.00000
    261      -0.1034      0.00000
    262      -0.0203      0.00000
    263      -0.0117      0.00000
    264       0.0219      0.00000
    265       0.0392      0.00000
    266       0.0597      0.00000
    267       0.1685      0.00000
    268       0.2098      0.00000
    269       0.2611      0.00000
    270       0.7052      0.00000
    271       0.7386      0.00000
    272       0.8505      0.00000
    273       0.8976      0.00000
    274       0.9479      0.00000
    275       1.1365      0.00000
    276       1.2051      0.00000
    277       1.2792      0.00000
    278       1.3182      0.00000
    279       1.3836      0.00000
    280       1.5229      0.00000
    281       1.5735      0.00000
    282       1.6087      0.00000
    283       1.6294      0.00000
    284       1.7217      0.00000
    285       1.7482      0.00000
    286       1.7775      0.00000
    287       1.8070      0.00000
    288       1.8507      0.00000
    289       1.8784      0.00000
    290       1.8998      0.00000
    291       1.9280      0.00000
    292       1.9513      0.00000
    293       1.9584      0.00000
    294       1.9717      0.00000
    295       2.0210      0.00000
    296       2.0399      0.00000
    297       2.0942      0.00000
    298       2.1032      0.00000
    299       2.1419      0.00000
    300       2.2208      0.00000
    301       2.2297      0.00000
    302       2.2674      0.00000
    303       2.3348      0.00000
    304       2.3985      0.00000
    305       2.4318      0.00000
    306       2.4501      0.00000
    307       2.4952      0.00000
    308       2.5464      0.00000
    309       2.5991      0.00000
    310       2.6293      0.00000

 spin component 2

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -67.4754      1.00000
      2     -65.5405      1.00000
      3     -42.1846      1.00000
      4     -41.0306      1.00000
      5     -40.9747      1.00000
      6     -39.7620      1.00000
      7     -39.4672      1.00000
      8     -39.2287      1.00000
      9     -25.9877      1.00000
     10     -25.9696      1.00000
     11     -25.9650      1.00000
     12     -25.9443      1.00000
     13     -25.9045      1.00000
     14     -25.8951      1.00000
     15     -25.8899      1.00000
     16     -25.8854      1.00000
     17     -25.8188      1.00000
     18     -25.7971      1.00000
     19     -25.6524      1.00000
     20     -25.6304      1.00000
     21     -23.7652      1.00000
     22     -23.7418      1.00000
     23     -23.7342      1.00000
     24     -23.7119      1.00000
     25     -23.6965      1.00000
     26     -23.6836      1.00000
     27     -23.6731      1.00000
     28     -23.6648      1.00000
     29     -23.5811      1.00000
     30     -23.5466      1.00000
     31     -23.3595      1.00000
     32     -23.3205      1.00000
     33     -22.1417      1.00000
     34     -22.0908      1.00000
     35     -20.5603      1.00000
     36     -20.3639      1.00000
     37     -20.3614      1.00000
     38     -20.3102      1.00000
     39     -20.2693      1.00000
     40     -20.1723      1.00000
     41     -20.1711      1.00000
     42     -18.0578      1.00000
     43     -18.0504      1.00000
     44     -18.0006      1.00000
     45     -17.9902      1.00000
     46     -17.8905      1.00000
     47     -17.8859      1.00000
     48     -17.4426      1.00000
     49     -17.4402      1.00000
     50     -17.3941      1.00000
     51     -17.3610      1.00000
     52     -17.2675      1.00000
     53     -17.2664      1.00000
     54     -15.4017      1.00000
     55     -15.3522      1.00000
     56     -15.3392      1.00000
     57     -15.3040      1.00000
     58     -15.2003      1.00000
     59     -15.1849      1.00000
     60     -15.0347      1.00000
     61     -13.9473      1.00000
     62     -13.9408      1.00000
     63     -13.8868      1.00000
     64     -13.8581      1.00000
     65     -13.7608      1.00000
     66     -13.7546      1.00000
     67     -13.5582      1.00000
     68     -13.4313      1.00000
     69     -13.3898      1.00000
     70     -13.3373      1.00000
     71     -13.1760      1.00000
     72     -13.1432      1.00000
     73     -12.6972      1.00000
     74     -12.6478      1.00000
     75     -12.5976      1.00000
     76     -12.5807      1.00000
     77     -12.4487      1.00000
     78     -12.4359      1.00000
     79     -11.8520      1.00000
     80     -11.8340      1.00000
     81     -11.7836      1.00000
     82     -11.7553      1.00000
     83     -11.7290      1.00000
     84     -11.7034      1.00000
     85     -11.6566      1.00000
     86     -11.6426      1.00000
     87     -11.5587      1.00000
     88     -11.5536      1.00000
     89     -11.5115      1.00000
     90     -11.4759      1.00000
     91     -11.4157      1.00000
     92     -11.3851      1.00000
     93     -11.3415      1.00000
     94     -11.2853      1.00000
     95     -10.9835      1.00000
     96     -10.8607      1.00000
     97     -10.8456      1.00000
     98     -10.8367      1.00000
     99     -10.8325      1.00000
    100     -10.7698      1.00000
    101     -10.6248      1.00000
    102     -10.6066      1.00000
    103     -10.2092      1.00000
    104     -10.1819      1.00000
    105     -10.1399      1.00000
    106     -10.1042      1.00000
    107     -10.0941      1.00000
    108     -10.0778      1.00000
    109     -10.0683      1.00000
    110     -10.0446      1.00000
    111     -10.0107      1.00000
    112      -9.9829      1.00000
    113      -9.9311      1.00000
    114      -9.9179      1.00000
    115      -9.8922      1.00000
    116      -9.8640      1.00000
    117      -9.8447      1.00000
    118      -9.8298      1.00000
    119      -9.8161      1.00000
    120      -9.7890      1.00000
    121      -9.7756      1.00000
    122      -9.7704      1.00000
    123      -9.7673      1.00000
    124      -9.7563      1.00000
    125      -9.7463      1.00000
    126      -9.7155      1.00000
    127      -9.6711      1.00000
    128      -9.6082      1.00000
    129      -9.5913      1.00000
    130      -9.5825      1.00000
    131      -9.5029      1.00000
    132      -9.4881      1.00000
    133      -9.4525      1.00000
    134      -9.4046      1.00000
    135      -9.3638      1.00000
    136      -9.3037      1.00000
    137      -9.2898      1.00000
    138      -9.2367      1.00000
    139      -9.2333      1.00000
    140      -9.2154      1.00000
    141      -9.1704      1.00000
    142      -9.1538      1.00000
    143      -9.1373      1.00000
    144      -9.1300      1.00000
    145      -9.1026      1.00000
    146      -9.0755      1.00000
    147      -9.0634      1.00000
    148      -9.0329      1.00000
    149      -8.9686      1.00000
    150      -8.9636      1.00000
    151      -8.9124      1.00000
    152      -8.8838      1.00000
    153      -8.8475      1.00000
    154      -8.8189      1.00000
    155      -8.7859      1.00000
    156      -8.6850      1.00000
    157      -8.6342      1.00000
    158      -8.5625      1.00000
    159      -8.4813      1.00000
    160      -8.4467      1.00000
    161      -8.4224      1.00000
    162      -8.4009      1.00000
    163      -8.3730      1.00000
    164      -8.3256      1.00000
    165      -8.2561      1.00000
    166      -8.2351      1.00000
    167      -8.2212      1.00000
    168      -8.1940      1.00000
    169      -7.9890      1.00000
    170      -7.9219      1.00000
    171      -7.8789      1.00000
    172      -7.8615      1.00000
    173      -7.8283      1.00000
    174      -7.7682      1.00000
    175      -7.7609      1.00000
    176      -7.7379      1.00000
    177      -7.7007      1.00000
    178      -7.6724      1.00000
    179      -7.6411      1.00000
    180      -7.6027      1.00000
    181      -7.5059      1.00000
    182      -7.4712      1.00000
    183      -7.4307      1.00000
    184      -7.0952      1.00000
    185      -7.0858      1.00000
    186      -7.0728      1.00000
    187      -7.0221      1.00000
    188      -6.9824      1.00000
    189      -6.9800      1.00000
    190      -6.9236      1.00000
    191      -6.9007      1.00000
    192      -6.8452      1.00000
    193      -6.7317      1.00000
    194      -6.6900      1.00000
    195      -6.6567      1.00000
    196      -6.5609      1.00000
    197      -6.5405      1.00000
    198      -6.5228      1.00000
    199      -6.4805      1.00000
    200      -6.4567      1.00000
    201      -6.3914      1.00000
    202      -6.3101      1.00000
    203      -6.2805      1.00000
    204      -6.2370      1.00000
    205      -6.2299      1.00000
    206      -6.2120      1.00000
    207      -6.1308      1.00000
    208      -6.0632      1.00000
    209      -5.9217      1.00000
    210      -5.8983      1.00000
    211      -5.8885      1.00000
    212      -5.8523      1.00000
    213      -5.8390      1.00000
    214      -5.8064      1.00000
    215      -5.7917      1.00000
    216      -5.7426      1.00000
    217      -5.7288      1.00000
    218      -5.7164      1.00000
    219      -5.6685      1.00000
    220      -5.6456      1.00000
    221      -5.6324      1.00000
    222      -5.6193      1.00000
    223      -5.5982      1.00000
    224      -5.5769      1.00000
    225      -5.5477      1.00000
    226      -5.4506      1.00000
    227      -5.4384      1.00000
    228      -5.4308      1.00000
    229      -5.3780      1.00000
    230      -5.3651      1.00000
    231      -5.3550      1.00000
    232      -5.3347      1.00000
    233      -5.3322      1.00000
    234      -5.3173      1.00000
    235      -5.2759      1.00000
    236      -5.2417      1.00000
    237      -5.2318      1.00000
    238      -5.2194      1.00000
    239      -5.1259      1.00000
    240      -5.1208      1.00000
    241      -1.9015      0.00000
    242      -1.7390      0.00000
    243      -1.7032      0.00000
    244      -1.6663      0.00000
    245      -1.6244      0.00000
    246      -1.5725      0.00000
    247      -1.1292      0.00000
    248      -1.0073      0.00000
    249      -0.9742      0.00000
    250      -0.4893      0.00000
    251      -0.3885      0.00000
    252      -0.3073      0.00000
    253      -0.2609      0.00000
    254      -0.2393      0.00000
    255      -0.1889      0.00000
    256      -0.1819      0.00000
    257      -0.1032      0.00000
    258      -0.0919      0.00000
    259      -0.0680      0.00000
    260      -0.0106      0.00000
    261      -0.0059      0.00000
    262       0.0095      0.00000
    263       0.0977      0.00000
    264       0.1743      0.00000
    265       0.2232      0.00000
    266       0.2434      0.00000
    267       0.2906      0.00000
    268       0.4028      0.00000
    269       0.6747      0.00000
    270       0.7597      0.00000
    271       0.9015      0.00000
    272       0.9507      0.00000
    273       0.9978      0.00000
    274       1.0694      0.00000
    275       1.1080      0.00000
    276       1.1874      0.00000
    277       1.2597      0.00000
    278       1.4061      0.00000
    279       1.4281      0.00000
    280       1.4562      0.00000
    281       1.5409      0.00000
    282       1.6046      0.00000
    283       1.6418      0.00000
    284       1.6904      0.00000
    285       1.7202      0.00000
    286       1.7407      0.00000
    287       1.8027      0.00000
    288       1.8376      0.00000
    289       1.8910      0.00000
    290       1.9067      0.00000
    291       1.9467      0.00000
    292       1.9985      0.00000
    293       2.0186      0.00000
    294       2.0494      0.00000
    295       2.0823      0.00000
    296       2.1243      0.00000
    297       2.1651      0.00000
    298       2.2358      0.00000
    299       2.2514      0.00000
    300       2.2664      0.00000
    301       2.3298      0.00000
    302       2.3862      0.00000
    303       2.4042      0.00000
    304       2.4525      0.00000
    305       2.4821      0.00000
    306       2.5262      0.00000
    307       2.5893      0.00000
    308       2.6324      0.00000
    309       2.6618      0.00000
    310       2.6894      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -67.4754      1.00000
      2     -65.5405      1.00000
      3     -42.1846      1.00000
      4     -41.0306      1.00000
      5     -40.9747      1.00000
      6     -39.7620      1.00000
      7     -39.4672      1.00000
      8     -39.2287      1.00000
      9     -25.9877      1.00000
     10     -25.9696      1.00000
     11     -25.9650      1.00000
     12     -25.9443      1.00000
     13     -25.9045      1.00000
     14     -25.8951      1.00000
     15     -25.8899      1.00000
     16     -25.8854      1.00000
     17     -25.8188      1.00000
     18     -25.7971      1.00000
     19     -25.6524      1.00000
     20     -25.6304      1.00000
     21     -23.7652      1.00000
     22     -23.7418      1.00000
     23     -23.7342      1.00000
     24     -23.7119      1.00000
     25     -23.6965      1.00000
     26     -23.6836      1.00000
     27     -23.6731      1.00000
     28     -23.6648      1.00000
     29     -23.5811      1.00000
     30     -23.5466      1.00000
     31     -23.3595      1.00000
     32     -23.3205      1.00000
     33     -22.1417      1.00000
     34     -22.0908      1.00000
     35     -20.5603      1.00000
     36     -20.3639      1.00000
     37     -20.3614      1.00000
     38     -20.3102      1.00000
     39     -20.2694      1.00000
     40     -20.1723      1.00000
     41     -20.1711      1.00000
     42     -18.0573      1.00000
     43     -18.0503      1.00000
     44     -18.0009      1.00000
     45     -17.9901      1.00000
     46     -17.8909      1.00000
     47     -17.8861      1.00000
     48     -17.4426      1.00000
     49     -17.4402      1.00000
     50     -17.3941      1.00000
     51     -17.3610      1.00000
     52     -17.2675      1.00000
     53     -17.2664      1.00000
     54     -15.3877      1.00000
     55     -15.3593      1.00000
     56     -15.3383      1.00000
     57     -15.3046      1.00000
     58     -15.2067      1.00000
     59     -15.1879      1.00000
     60     -15.0347      1.00000
     61     -13.9477      1.00000
     62     -13.9411      1.00000
     63     -13.8870      1.00000
     64     -13.8589      1.00000
     65     -13.7621      1.00000
     66     -13.7553      1.00000
     67     -13.5219      1.00000
     68     -13.4320      1.00000
     69     -13.3858      1.00000
     70     -13.3518      1.00000
     71     -13.1983      1.00000
     72     -13.1542      1.00000
     73     -12.6813      1.00000
     74     -12.6433      1.00000
     75     -12.5995      1.00000
     76     -12.5812      1.00000
     77     -12.4514      1.00000
     78     -12.4381      1.00000
     79     -11.8553      1.00000
     80     -11.8393      1.00000
     81     -11.7761      1.00000
     82     -11.7478      1.00000
     83     -11.7275      1.00000
     84     -11.7132      1.00000
     85     -11.6586      1.00000
     86     -11.6309      1.00000
     87     -11.5703      1.00000
     88     -11.5434      1.00000
     89     -11.5024      1.00000
     90     -11.4917      1.00000
     91     -11.4143      1.00000
     92     -11.3855      1.00000
     93     -11.3419      1.00000
     94     -11.2827      1.00000
     95     -10.9847      1.00000
     96     -10.8597      1.00000
     97     -10.8452      1.00000
     98     -10.8366      1.00000
     99     -10.8341      1.00000
    100     -10.7684      1.00000
    101     -10.6256      1.00000
    102     -10.6063      1.00000
    103     -10.2112      1.00000
    104     -10.1806      1.00000
    105     -10.1410      1.00000
    106     -10.0973      1.00000
    107     -10.0950      1.00000
    108     -10.0856      1.00000
    109     -10.0602      1.00000
    110     -10.0465      1.00000
    111     -10.0144      1.00000
    112      -9.9997      1.00000
    113      -9.9316      1.00000
    114      -9.8993      1.00000
    115      -9.8818      1.00000
    116      -9.8620      1.00000
    117      -9.8502      1.00000
    118      -9.8270      1.00000
    119      -9.8176      1.00000
    120      -9.8091      1.00000
    121      -9.7823      1.00000
    122      -9.7745      1.00000
    123      -9.7676      1.00000
    124      -9.7431      1.00000
    125      -9.7354      1.00000
    126      -9.7021      1.00000
    127      -9.6753      1.00000
    128      -9.6133      1.00000
    129      -9.5883      1.00000
    130      -9.5799      1.00000
    131      -9.5229      1.00000
    132      -9.4813      1.00000
    133      -9.4748      1.00000
    134      -9.4001      1.00000
    135      -9.3666      1.00000
    136      -9.3041      1.00000
    137      -9.2788      1.00000
    138      -9.2525      1.00000
    139      -9.2164      1.00000
    140      -9.2011      1.00000
    141      -9.1853      1.00000
    142      -9.1469      1.00000
    143      -9.1388      1.00000
    144      -9.1291      1.00000
    145      -9.1013      1.00000
    146      -9.0748      1.00000
    147      -9.0629      1.00000
    148      -9.0299      1.00000
    149      -8.9694      1.00000
    150      -8.9655      1.00000
    151      -8.9018      1.00000
    152      -8.8706      1.00000
    153      -8.8619      1.00000
    154      -8.8277      1.00000
    155      -8.7776      1.00000
    156      -8.6827      1.00000
    157      -8.6241      1.00000
    158      -8.5672      1.00000
    159      -8.4708      1.00000
    160      -8.4378      1.00000
    161      -8.4122      1.00000
    162      -8.3954      1.00000
    163      -8.3722      1.00000
    164      -8.3417      1.00000
    165      -8.3170      1.00000
    166      -8.2522      1.00000
    167      -8.2317      1.00000
    168      -8.1941      1.00000
    169      -7.9730      1.00000
    170      -7.8847      1.00000
    171      -7.8643      1.00000
    172      -7.8386      1.00000
    173      -7.8211      1.00000
    174      -7.7853      1.00000
    175      -7.7558      1.00000
    176      -7.7313      1.00000
    177      -7.7059      1.00000
    178      -7.6822      1.00000
    179      -7.6499      1.00000
    180      -7.6186      1.00000
    181      -7.5050      1.00000
    182      -7.4715      1.00000
    183      -7.4305      1.00000
    184      -7.0955      1.00000
    185      -7.0857      1.00000
    186      -7.0722      1.00000
    187      -7.0223      1.00000
    188      -6.9822      1.00000
    189      -6.9802      1.00000
    190      -6.9231      1.00000
    191      -6.9020      1.00000
    192      -6.8463      1.00000
    193      -6.7322      1.00000
    194      -6.6860      1.00000
    195      -6.6597      1.00000
    196      -6.5604      1.00000
    197      -6.5403      1.00000
    198      -6.5225      1.00000
    199      -6.4803      1.00000
    200      -6.4565      1.00000
    201      -6.3916      1.00000
    202      -6.3101      1.00000
    203      -6.2810      1.00000
    204      -6.2342      1.00000
    205      -6.2294      1.00000
    206      -6.2158      1.00000
    207      -6.1315      1.00000
    208      -6.0637      1.00000
    209      -5.9162      1.00000
    210      -5.8964      1.00000
    211      -5.8820      1.00000
    212      -5.8607      1.00000
    213      -5.8424      1.00000
    214      -5.7979      1.00000
    215      -5.7954      1.00000
    216      -5.7496      1.00000
    217      -5.7072      1.00000
    218      -5.6870      1.00000
    219      -5.6825      1.00000
    220      -5.6747      1.00000
    221      -5.6401      1.00000
    222      -5.6343      1.00000
    223      -5.5942      1.00000
    224      -5.5814      1.00000
    225      -5.5368      1.00000
    226      -5.4501      1.00000
    227      -5.4405      1.00000
    228      -5.4304      1.00000
    229      -5.3770      1.00000
    230      -5.3641      1.00000
    231      -5.3534      1.00000
    232      -5.3348      1.00000
    233      -5.3323      1.00000
    234      -5.3178      1.00000
    235      -5.2758      1.00000
    236      -5.2412      1.00000
    237      -5.2307      1.00000
    238      -5.2186      1.00000
    239      -5.1251      1.00000
    240      -5.1197      1.00000
    241      -1.8951      0.00000
    242      -1.7244      0.00000
    243      -1.7058      0.00000
    244      -1.6631      0.00000
    245      -1.6408      0.00000
    246      -1.5858      0.00000
    247      -1.1280      0.00000
    248      -1.0072      0.00000
    249      -0.9742      0.00000
    250      -0.4824      0.00000
    251      -0.3847      0.00000
    252      -0.3044      0.00000
    253      -0.2623      0.00000
    254      -0.2402      0.00000
    255      -0.1889      0.00000
    256      -0.1814      0.00000
    257      -0.1032      0.00000
    258      -0.0901      0.00000
    259      -0.0680      0.00000
    260      -0.0124      0.00000
    261       0.0071      0.00000
    262       0.0155      0.00000
    263       0.1195      0.00000
    264       0.1628      0.00000
    265       0.2048      0.00000
    266       0.2349      0.00000
    267       0.2921      0.00000
    268       0.3965      0.00000
    269       0.6661      0.00000
    270       0.7908      0.00000
    271       0.8670      0.00000
    272       0.8992      0.00000
    273       0.9518      0.00000
    274       1.0664      0.00000
    275       1.1268      0.00000
    276       1.1850      0.00000
    277       1.3131      0.00000
    278       1.3459      0.00000
    279       1.4755      0.00000
    280       1.5441      0.00000
    281       1.6133      0.00000
    282       1.6378      0.00000
    283       1.6803      0.00000
    284       1.7139      0.00000
    285       1.7625      0.00000
    286       1.7929      0.00000
    287       1.8359      0.00000
    288       1.8617      0.00000
    289       1.8785      0.00000
    290       1.9166      0.00000
    291       1.9505      0.00000
    292       1.9772      0.00000
    293       1.9991      0.00000
    294       2.0517      0.00000
    295       2.0605      0.00000
    296       2.0938      0.00000
    297       2.1211      0.00000
    298       2.1456      0.00000
    299       2.1746      0.00000
    300       2.2222      0.00000
    301       2.2302      0.00000
    302       2.2740      0.00000
    303       2.3689      0.00000
    304       2.4066      0.00000
    305       2.4275      0.00000
    306       2.4678      0.00000
    307       2.5076      0.00000
    308       2.5439      0.00000
    309       2.5985      0.00000
    310       2.6163      0.00000

 k-point     3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -67.4754      1.00000
      2     -65.5405      1.00000
      3     -42.1846      1.00000
      4     -41.0306      1.00000
      5     -40.9747      1.00000
      6     -39.7620      1.00000
      7     -39.4672      1.00000
      8     -39.2287      1.00000
      9     -25.9877      1.00000
     10     -25.9696      1.00000
     11     -25.9650      1.00000
     12     -25.9443      1.00000
     13     -25.9045      1.00000
     14     -25.8951      1.00000
     15     -25.8899      1.00000
     16     -25.8854      1.00000
     17     -25.8188      1.00000
     18     -25.7971      1.00000
     19     -25.6525      1.00000
     20     -25.6304      1.00000
     21     -23.7652      1.00000
     22     -23.7418      1.00000
     23     -23.7342      1.00000
     24     -23.7119      1.00000
     25     -23.6965      1.00000
     26     -23.6836      1.00000
     27     -23.6731      1.00000
     28     -23.6648      1.00000
     29     -23.5811      1.00000
     30     -23.5466      1.00000
     31     -23.3595      1.00000
     32     -23.3205      1.00000
     33     -22.1417      1.00000
     34     -22.0908      1.00000
     35     -20.5603      1.00000
     36     -20.3639      1.00000
     37     -20.3614      1.00000
     38     -20.3103      1.00000
     39     -20.2693      1.00000
     40     -20.1723      1.00000
     41     -20.1711      1.00000
     42     -18.0570      1.00000
     43     -18.0505      1.00000
     44     -18.0008      1.00000
     45     -17.9904      1.00000
     46     -17.8909      1.00000
     47     -17.8859      1.00000
     48     -17.4426      1.00000
     49     -17.4402      1.00000
     50     -17.3941      1.00000
     51     -17.3610      1.00000
     52     -17.2675      1.00000
     53     -17.2664      1.00000
     54     -15.3834      1.00000
     55     -15.3621      1.00000
     56     -15.3403      1.00000
     57     -15.3084      1.00000
     58     -15.2054      1.00000
     59     -15.1844      1.00000
     60     -15.0347      1.00000
     61     -13.9481      1.00000
     62     -13.9404      1.00000
     63     -13.8881      1.00000
     64     -13.8589      1.00000
     65     -13.7615      1.00000
     66     -13.7546      1.00000
     67     -13.5094      1.00000
     68     -13.4545      1.00000
     69     -13.3848      1.00000
     70     -13.3552      1.00000
     71     -13.1964      1.00000
     72     -13.1412      1.00000
     73     -12.6773      1.00000
     74     -12.6526      1.00000
     75     -12.5985      1.00000
     76     -12.5818      1.00000
     77     -12.4515      1.00000
     78     -12.4364      1.00000
     79     -11.8654      1.00000
     80     -11.8154      1.00000
     81     -11.7931      1.00000
     82     -11.7439      1.00000
     83     -11.7268      1.00000
     84     -11.7011      1.00000
     85     -11.6715      1.00000
     86     -11.6570      1.00000
     87     -11.5457      1.00000
     88     -11.5366      1.00000
     89     -11.5033      1.00000
     90     -11.4598      1.00000
     91     -11.4440      1.00000
     92     -11.4140      1.00000
     93     -11.3190      1.00000
     94     -11.2814      1.00000
     95     -10.9918      1.00000
     96     -10.8596      1.00000
     97     -10.8450      1.00000
     98     -10.8334      1.00000
     99     -10.8323      1.00000
    100     -10.7682      1.00000
    101     -10.6287      1.00000
    102     -10.6059      1.00000
    103     -10.2062      1.00000
    104     -10.1881      1.00000
    105     -10.1403      1.00000
    106     -10.1033      1.00000
    107     -10.0960      1.00000
    108     -10.0768      1.00000
    109     -10.0646      1.00000
    110     -10.0380      1.00000
    111     -10.0182      1.00000
    112      -9.9989      1.00000
    113      -9.9242      1.00000
    114      -9.9039      1.00000
    115      -9.8879      1.00000
    116      -9.8573      1.00000
    117      -9.8451      1.00000
    118      -9.8380      1.00000
    119      -9.8227      1.00000
    120      -9.7925      1.00000
    121      -9.7849      1.00000
    122      -9.7715      1.00000
    123      -9.7678      1.00000
    124      -9.7526      1.00000
    125      -9.7401      1.00000
    126      -9.6982      1.00000
    127      -9.6660      1.00000
    128      -9.6163      1.00000
    129      -9.5927      1.00000
    130      -9.5848      1.00000
    131      -9.5018      1.00000
    132      -9.4974      1.00000
    133      -9.4631      1.00000
    134      -9.4113      1.00000
    135      -9.3609      1.00000
    136      -9.3061      1.00000
    137      -9.2833      1.00000
    138      -9.2446      1.00000
    139      -9.2320      1.00000
    140      -9.2140      1.00000
    141      -9.1731      1.00000
    142      -9.1409      1.00000
    143      -9.1289      1.00000
    144      -9.1250      1.00000
    145      -9.1020      1.00000
    146      -9.0752      1.00000
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    148      -9.0348      1.00000
    149      -8.9705      1.00000
    150      -8.9628      1.00000
    151      -8.9138      1.00000
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    155      -8.7973      1.00000
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    160      -8.4502      1.00000
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    169      -7.9553      1.00000
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    178      -7.6905      1.00000
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    180      -7.5954      1.00000
    181      -7.5028      1.00000
    182      -7.4710      1.00000
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    184      -7.0954      1.00000
    185      -7.0840      1.00000
    186      -7.0725      1.00000
    187      -7.0231      1.00000
    188      -6.9822      1.00000
    189      -6.9797      1.00000
    190      -6.9242      1.00000
    191      -6.9009      1.00000
    192      -6.8439      1.00000
    193      -6.7319      1.00000
    194      -6.6880      1.00000
    195      -6.6584      1.00000
    196      -6.5609      1.00000
    197      -6.5402      1.00000
    198      -6.5235      1.00000
    199      -6.4803      1.00000
    200      -6.4566      1.00000
    201      -6.3916      1.00000
    202      -6.3102      1.00000
    203      -6.2807      1.00000
    204      -6.2359      1.00000
    205      -6.2283      1.00000
    206      -6.2151      1.00000
    207      -6.1308      1.00000
    208      -6.0636      1.00000
    209      -5.9137      1.00000
    210      -5.8969      1.00000
    211      -5.8755      1.00000
    212      -5.8639      1.00000
    213      -5.8465      1.00000
    214      -5.8053      1.00000
    215      -5.7961      1.00000
    216      -5.7439      1.00000
    217      -5.7202      1.00000
    218      -5.7119      1.00000
    219      -5.6697      1.00000
    220      -5.6528      1.00000
    221      -5.6364      1.00000
    222      -5.6193      1.00000
    223      -5.6013      1.00000
    224      -5.5868      1.00000
    225      -5.5398      1.00000
    226      -5.4494      1.00000
    227      -5.4391      1.00000
    228      -5.4311      1.00000
    229      -5.3772      1.00000
    230      -5.3655      1.00000
    231      -5.3525      1.00000
    232      -5.3343      1.00000
    233      -5.3321      1.00000
    234      -5.3155      1.00000
    235      -5.2758      1.00000
    236      -5.2407      1.00000
    237      -5.2318      1.00000
    238      -5.2203      1.00000
    239      -5.1259      1.00000
    240      -5.1202      1.00000
    241      -1.8895      0.00000
    242      -1.7349      0.00000
    243      -1.6977      0.00000
    244      -1.6767      0.00000
    245      -1.6352      0.00000
    246      -1.5835      0.00000
    247      -1.1403      0.00000
    248      -0.9870      0.00000
    249      -0.9694      0.00000
    250      -0.4814      0.00000
    251      -0.3971      0.00000
    252      -0.3043      0.00000
    253      -0.2594      0.00000
    254      -0.2449      0.00000
    255      -0.1889      0.00000
    256      -0.1813      0.00000
    257      -0.1036      0.00000
    258      -0.0932      0.00000
    259      -0.0668      0.00000
    260      -0.0104      0.00000
    261       0.0058      0.00000
    262       0.0146      0.00000
    263       0.1010      0.00000
    264       0.1756      0.00000
    265       0.2084      0.00000
    266       0.2340      0.00000
    267       0.2888      0.00000
    268       0.4117      0.00000
    269       0.6711      0.00000
    270       0.7556      0.00000
    271       0.8644      0.00000
    272       0.9132      0.00000
    273       0.9541      0.00000
    274       1.0781      0.00000
    275       1.1447      0.00000
    276       1.2544      0.00000
    277       1.3033      0.00000
    278       1.3670      0.00000
    279       1.3858      0.00000
    280       1.5338      0.00000
    281       1.5873      0.00000
    282       1.6283      0.00000
    283       1.6433      0.00000
    284       1.7286      0.00000
    285       1.7818      0.00000
    286       1.7938      0.00000
    287       1.8297      0.00000
    288       1.8586      0.00000
    289       1.8851      0.00000
    290       1.8924      0.00000
    291       1.9451      0.00000
    292       1.9863      0.00000
    293       1.9960      0.00000
    294       2.0221      0.00000
    295       2.0570      0.00000
    296       2.0918      0.00000
    297       2.1039      0.00000
    298       2.1703      0.00000
    299       2.2079      0.00000
    300       2.2378      0.00000
    301       2.2728      0.00000
    302       2.3032      0.00000
    303       2.3752      0.00000
    304       2.3886      0.00000
    305       2.4229      0.00000
    306       2.4814      0.00000
    307       2.5233      0.00000
    308       2.5486      0.00000
    309       2.6201      0.00000
    310       2.6404      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -67.4754      1.00000
      2     -65.5405      1.00000
      3     -42.1846      1.00000
      4     -41.0306      1.00000
      5     -40.9747      1.00000
      6     -39.7620      1.00000
      7     -39.4672      1.00000
      8     -39.2287      1.00000
      9     -25.9877      1.00000
     10     -25.9696      1.00000
     11     -25.9650      1.00000
     12     -25.9443      1.00000
     13     -25.9045      1.00000
     14     -25.8951      1.00000
     15     -25.8899      1.00000
     16     -25.8854      1.00000
     17     -25.8188      1.00000
     18     -25.7971      1.00000
     19     -25.6524      1.00000
     20     -25.6304      1.00000
     21     -23.7652      1.00000
     22     -23.7418      1.00000
     23     -23.7342      1.00000
     24     -23.7119      1.00000
     25     -23.6965      1.00000
     26     -23.6836      1.00000
     27     -23.6731      1.00000
     28     -23.6648      1.00000
     29     -23.5811      1.00000
     30     -23.5466      1.00000
     31     -23.3595      1.00000
     32     -23.3205      1.00000
     33     -22.1417      1.00000
     34     -22.0908      1.00000
     35     -20.5603      1.00000
     36     -20.3639      1.00000
     37     -20.3614      1.00000
     38     -20.3103      1.00000
     39     -20.2693      1.00000
     40     -20.1723      1.00000
     41     -20.1711      1.00000
     42     -18.0572      1.00000
     43     -18.0504      1.00000
     44     -18.0005      1.00000
     45     -17.9906      1.00000
     46     -17.8907      1.00000
     47     -17.8861      1.00000
     48     -17.4426      1.00000
     49     -17.4402      1.00000
     50     -17.3941      1.00000
     51     -17.3610      1.00000
     52     -17.2675      1.00000
     53     -17.2664      1.00000
     54     -15.3927      1.00000
     55     -15.3477      1.00000
     56     -15.3395      1.00000
     57     -15.3133      1.00000
     58     -15.2027      1.00000
     59     -15.1882      1.00000
     60     -15.0347      1.00000
     61     -13.9481      1.00000
     62     -13.9406      1.00000
     63     -13.8877      1.00000
     64     -13.8581      1.00000
     65     -13.7617      1.00000
     66     -13.7550      1.00000
     67     -13.5271      1.00000
     68     -13.4286      1.00000
     69     -13.3876      1.00000
     70     -13.3592      1.00000
     71     -13.1831      1.00000
     72     -13.1562      1.00000
     73     -12.6831      1.00000
     74     -12.6433      1.00000
     75     -12.5997      1.00000
     76     -12.5846      1.00000
     77     -12.4503      1.00000
     78     -12.4371      1.00000
     79     -11.8643      1.00000
     80     -11.8238      1.00000
     81     -11.7892      1.00000
     82     -11.7431      1.00000
     83     -11.7269      1.00000
     84     -11.7052      1.00000
     85     -11.6714      1.00000
     86     -11.6294      1.00000
     87     -11.5773      1.00000
     88     -11.5276      1.00000
     89     -11.5045      1.00000
     90     -11.4628      1.00000
     91     -11.4444      1.00000
     92     -11.4108      1.00000
     93     -11.3184      1.00000
     94     -11.2772      1.00000
     95     -10.9926      1.00000
     96     -10.8585      1.00000
     97     -10.8444      1.00000
     98     -10.8353      1.00000
     99     -10.8318      1.00000
    100     -10.7696      1.00000
    101     -10.6289      1.00000
    102     -10.6057      1.00000
    103     -10.2049      1.00000
    104     -10.1883      1.00000
    105     -10.1407      1.00000
    106     -10.1033      1.00000
    107     -10.0971      1.00000
    108     -10.0774      1.00000
    109     -10.0577      1.00000
    110     -10.0520      1.00000
    111     -10.0169      1.00000
    112      -9.9845      1.00000
    113      -9.9296      1.00000
    114      -9.9038      1.00000
    115      -9.8872      1.00000
    116      -9.8633      1.00000
    117      -9.8506      1.00000
    118      -9.8242      1.00000
    119      -9.8203      1.00000
    120      -9.8031      1.00000
    121      -9.7779      1.00000
    122      -9.7757      1.00000
    123      -9.7581      1.00000
    124      -9.7508      1.00000
    125      -9.7431      1.00000
    126      -9.7093      1.00000
    127      -9.6662      1.00000
    128      -9.6198      1.00000
    129      -9.5895      1.00000
    130      -9.5856      1.00000
    131      -9.5162      1.00000
    132      -9.4815      1.00000
    133      -9.4556      1.00000
    134      -9.4127      1.00000
    135      -9.3580      1.00000
    136      -9.2964      1.00000
    137      -9.2900      1.00000
    138      -9.2692      1.00000
    139      -9.2252      1.00000
    140      -9.2093      1.00000
    141      -9.1683      1.00000
    142      -9.1398      1.00000
    143      -9.1357      1.00000
    144      -9.1222      1.00000
    145      -9.1008      1.00000
    146      -9.0789      1.00000
    147      -9.0657      1.00000
    148      -9.0302      1.00000
    149      -8.9705      1.00000
    150      -8.9641      1.00000
    151      -8.8966      1.00000
    152      -8.8742      1.00000
    153      -8.8546      1.00000
    154      -8.8131      1.00000
    155      -8.8027      1.00000
    156      -8.6859      1.00000
    157      -8.6385      1.00000
    158      -8.5582      1.00000
    159      -8.4780      1.00000
    160      -8.4373      1.00000
    161      -8.4183      1.00000
    162      -8.3834      1.00000
    163      -8.3687      1.00000
    164      -8.3304      1.00000
    165      -8.3066      1.00000
    166      -8.2751      1.00000
    167      -8.2195      1.00000
    168      -8.1936      1.00000
    169      -7.9530      1.00000
    170      -7.8887      1.00000
    171      -7.8688      1.00000
    172      -7.8505      1.00000
    173      -7.8189      1.00000
    174      -7.7988      1.00000
    175      -7.7558      1.00000
    176      -7.7334      1.00000
    177      -7.7237      1.00000
    178      -7.6742      1.00000
    179      -7.6489      1.00000
    180      -7.6035      1.00000
    181      -7.5045      1.00000
    182      -7.4710      1.00000
    183      -7.4309      1.00000
    184      -7.0949      1.00000
    185      -7.0847      1.00000
    186      -7.0731      1.00000
    187      -7.0234      1.00000
    188      -6.9809      1.00000
    189      -6.9800      1.00000
    190      -6.9238      1.00000
    191      -6.9014      1.00000
    192      -6.8447      1.00000
    193      -6.7326      1.00000
    194      -6.6886      1.00000
    195      -6.6583      1.00000
    196      -6.5604      1.00000
    197      -6.5414      1.00000
    198      -6.5215      1.00000
    199      -6.4802      1.00000
    200      -6.4566      1.00000
    201      -6.3916      1.00000
    202      -6.3101      1.00000
    203      -6.2807      1.00000
    204      -6.2341      1.00000
    205      -6.2292      1.00000
    206      -6.2161      1.00000
    207      -6.1310      1.00000
    208      -6.0632      1.00000
    209      -5.9187      1.00000
    210      -5.8968      1.00000
    211      -5.8826      1.00000
    212      -5.8604      1.00000
    213      -5.8440      1.00000
    214      -5.7966      1.00000
    215      -5.7930      1.00000
    216      -5.7507      1.00000
    217      -5.7093      1.00000
    218      -5.6884      1.00000
    219      -5.6809      1.00000
    220      -5.6741      1.00000
    221      -5.6380      1.00000
    222      -5.6329      1.00000
    223      -5.5907      1.00000
    224      -5.5790      1.00000
    225      -5.5465      1.00000
    226      -5.4464      1.00000
    227      -5.4388      1.00000
    228      -5.4302      1.00000
    229      -5.3789      1.00000
    230      -5.3648      1.00000
    231      -5.3526      1.00000
    232      -5.3346      1.00000
    233      -5.3325      1.00000
    234      -5.3170      1.00000
    235      -5.2759      1.00000
    236      -5.2409      1.00000
    237      -5.2315      1.00000
    238      -5.2193      1.00000
    239      -5.1252      1.00000
    240      -5.1203      1.00000
    241      -1.8904      0.00000
    242      -1.7230      0.00000
    243      -1.7083      0.00000
    244      -1.6664      0.00000
    245      -1.6436      0.00000
    246      -1.5854      0.00000
    247      -1.1409      0.00000
    248      -0.9878      0.00000
    249      -0.9694      0.00000
    250      -0.4844      0.00000
    251      -0.3955      0.00000
    252      -0.3059      0.00000
    253      -0.2625      0.00000
    254      -0.2417      0.00000
    255      -0.1888      0.00000
    256      -0.1815      0.00000
    257      -0.1035      0.00000
    258      -0.0904      0.00000
    259      -0.0664      0.00000
    260      -0.0103      0.00000
    261       0.0075      0.00000
    262       0.0306      0.00000
    263       0.1040      0.00000
    264       0.1472      0.00000
    265       0.2072      0.00000
    266       0.2357      0.00000
    267       0.2985      0.00000
    268       0.4105      0.00000
    269       0.6674      0.00000
    270       0.7593      0.00000
    271       0.8521      0.00000
    272       0.9340      0.00000
    273       0.9539      0.00000
    274       1.0633      0.00000
    275       1.1847      0.00000
    276       1.2339      0.00000
    277       1.2951      0.00000
    278       1.3336      0.00000
    279       1.4010      0.00000
    280       1.5362      0.00000
    281       1.5910      0.00000
    282       1.6215      0.00000
    283       1.6505      0.00000
    284       1.7342      0.00000
    285       1.7622      0.00000
    286       1.7890      0.00000
    287       1.8183      0.00000
    288       1.8704      0.00000
    289       1.8900      0.00000
    290       1.9235      0.00000
    291       1.9397      0.00000
    292       1.9709      0.00000
    293       2.0088      0.00000
    294       2.0360      0.00000
    295       2.0589      0.00000
    296       2.0919      0.00000
    297       2.1359      0.00000
    298       2.1800      0.00000
    299       2.1869      0.00000
    300       2.2357      0.00000
    301       2.2531      0.00000
    302       2.2970      0.00000
    303       2.3536      0.00000
    304       2.4151      0.00000
    305       2.4407      0.00000
    306       2.4612      0.00000
    307       2.5138      0.00000
    308       2.5582      0.00000
    309       2.5941      0.00000
    310       2.6503      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
-18.503  13.810  -0.005   0.011   0.008   0.004   0.001  -0.006
 13.810   3.234   0.003   0.005  -0.005   0.001   0.006  -0.002
 -0.005   0.003 -34.492   0.031   0.008  12.006  -0.018  -0.005
  0.011   0.005   0.031 -34.518  -0.052  -0.018  12.018   0.031
  0.008  -0.005   0.008  -0.052 -34.501  -0.005   0.031  12.012
  0.004   0.001  12.006  -0.018  -0.005   3.860   0.008   0.001
  0.001   0.006  -0.018  12.018   0.031   0.008   3.856  -0.014
 -0.006  -0.002  -0.005   0.031  12.012   0.001  -0.014   3.859
  0.009  -0.003   0.009  -0.007  -0.004  -0.002   0.005  -0.000
  0.031  -0.008  -0.011  -0.008  -0.007   0.004   0.002   0.005
 -0.013   0.002   0.001   0.003  -0.003   0.000  -0.007  -0.000
 -0.053   0.014  -0.007   0.013  -0.003   0.005  -0.004  -0.001
 -0.005   0.002   0.006   0.004   0.009  -0.002  -0.003  -0.002
  0.011  -0.003   0.010  -0.008  -0.004  -0.002   0.006  -0.000
  0.036  -0.009  -0.013  -0.009  -0.008   0.005   0.002   0.006
 -0.015   0.002   0.002   0.004  -0.003   0.000  -0.008  -0.001
 -0.061   0.016  -0.008   0.015  -0.003   0.006  -0.004  -0.001
 -0.006   0.002   0.007   0.005   0.010  -0.002  -0.003  -0.002
 pseudopotential strength for first ion, spin component:           2
-18.786  13.308  -0.007   0.029   0.013   0.006  -0.015  -0.011
 13.308   3.253   0.004  -0.004  -0.007   0.000   0.009  -0.001
 -0.007   0.004 -33.355   0.071   0.001  11.313  -0.044  -0.001
  0.029  -0.004   0.071 -33.385  -0.122  -0.044  11.328   0.076
  0.013  -0.007   0.001  -0.122 -33.357  -0.001   0.076  11.314
  0.006   0.000  11.313  -0.044  -0.001   4.211   0.019  -0.001
 -0.015   0.009  -0.044  11.328   0.076   0.019   4.203  -0.032
 -0.011  -0.001  -0.001   0.076  11.314  -0.001  -0.032   4.212
  0.002  -0.001   0.012   0.002  -0.007  -0.004  -0.002   0.002
  0.077  -0.021   0.023  -0.012   0.002  -0.017   0.004  -0.002
 -0.017   0.003   0.001  -0.001  -0.002  -0.000  -0.005   0.000
 -0.131   0.036   0.002   0.020   0.021  -0.002  -0.007  -0.015
 -0.002   0.000   0.007  -0.001   0.012  -0.002   0.001  -0.004
  0.003  -0.001   0.014   0.002  -0.008  -0.005  -0.002   0.003
  0.089  -0.024   0.027  -0.013   0.002  -0.020   0.005  -0.002
 -0.020   0.004   0.002  -0.001  -0.003  -0.000  -0.006   0.000
 -0.152   0.042   0.002   0.023   0.024  -0.002  -0.009  -0.018
 -0.002   0.000   0.008  -0.001   0.014  -0.003   0.001  -0.005
 total augmentation occupancy for first ion, spin component:           1
  1.997  -0.045   0.000   0.001  -0.001   0.001   0.004  -0.001  -0.007   0.022   0.000  -0.037   0.004   0.005  -0.022   0.002
 -0.045   0.989   0.004   0.015  -0.007  -0.023  -0.044   0.040   0.131  -0.145  -0.171   0.248  -0.073  -0.096   0.140   0.212
  0.000   0.004   1.992   0.000  -0.000  -0.042   0.001  -0.003  -0.010   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  -0.007   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   0.019   0.035  -0.010  -0.011   0.018  -0.010
  0.001  -0.023  -0.042   0.001  -0.003   0.104  -0.004   0.013   0.102   0.254   0.150   0.403  -0.116  -0.069  -0.235  -0.112
  0.004  -0.044   0.001  -0.037  -0.002  -0.004   0.082   0.007   0.392   0.132  -0.257  -0.228  -0.222  -0.291  -0.095   0.203
 -0.001   0.040  -0.003  -0.002  -0.038   0.013   0.007   0.090  -0.233   0.403  -0.258  -0.203   0.099   0.176  -0.324   0.191
 -0.007   0.131  -0.010  -0.030   0.020   0.102   0.392  -0.233   7.206  -0.264  -0.656  -0.024  -2.587  -5.263   0.204   0.492
  0.022  -0.145   0.001  -0.007  -0.030   0.254   0.132   0.403  -0.264   5.724  -1.242  -0.186  -0.329   0.204  -4.144   0.951
  0.000  -0.171  -0.011   0.041   0.019   0.150  -0.257  -0.258  -0.656  -1.242   4.181   2.137   0.371   0.528   0.953  -2.862
 -0.037   0.248  -0.030   0.012   0.035   0.403  -0.228  -0.203  -0.024  -0.186   2.137   5.942  -0.265   0.100   0.146  -1.636
  0.004  -0.073   0.009   0.017  -0.010  -0.116  -0.222   0.099  -2.587  -0.329   0.371  -0.265   4.113   1.950   0.365  -0.278
  0.005  -0.096   0.005   0.016  -0.011  -0.069  -0.291   0.176  -5.263   0.204   0.528   0.100   1.950   4.084  -0.148  -0.306
 -0.022   0.140  -0.003   0.004   0.018  -0.235  -0.095  -0.324   0.204  -4.144   0.953   0.146   0.365  -0.148   3.418  -0.564
  0.002   0.212   0.006  -0.029  -0.010  -0.112   0.203   0.191   0.492   0.951  -2.862  -1.636  -0.278  -0.306  -0.564   2.433
  0.037  -0.240   0.018  -0.006  -0.023  -0.324   0.163   0.132   0.128   0.146  -1.639  -4.314   0.207  -0.218  -0.028   0.971
 -0.003   0.053  -0.006  -0.009   0.004   0.097   0.165  -0.066   1.950   0.337  -0.298   0.207  -2.932  -1.148  -0.392   0.173
 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  -0.007   0.006   0.011  -0.002  -0.003   0.008  -0.004
 -0.003   0.088   0.000  -0.002  -0.000  -0.003  -0.001   0.004  -0.002   0.012   0.025  -0.021   0.001   0.014   0.016   0.055
  0.000   0.000  -0.000   0.000   0.000  -0.002   0.000   0.000   0.000  -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   0.003  -0.001  -0.006   0.000   0.001  -0.003  -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  -0.006  -0.002  -0.004  -0.005   0.006  -0.036   0.000
 -0.001  -0.001   0.000  -0.001  -0.000  -0.000   0.005   0.000  -0.003   0.001   0.003  -0.001   0.002   0.008   0.006   0.010
 -0.000   0.004   0.000  -0.000  -0.002   0.004   0.000   0.006   0.000  -0.003   0.003  -0.002  -0.005   0.000  -0.016  -0.000
  0.003  -0.002   0.000  -0.000  -0.001  -0.005  -0.003   0.000  -0.165   0.014   0.002  -0.032   0.120   0.223   0.001  -0.027
 -0.007   0.012  -0.015   0.003  -0.000  -0.006   0.001  -0.003   0.014  -0.077   0.058   0.005  -0.016   0.002   0.190  -0.021
  0.006   0.025   0.002  -0.001  -0.004  -0.002   0.003   0.003   0.002   0.058  -0.014  -0.100  -0.001   0.016  -0.015   0.193
  0.011  -0.021  -0.000  -0.006  -0.014  -0.004  -0.001  -0.002  -0.032   0.005  -0.100  -0.083   0.013   0.030   0.001   0.035
 -0.002   0.001  -0.001   0.000   0.000  -0.005   0.002  -0.005   0.120  -0.016  -0.001   0.013  -0.022  -0.083   0.064   0.015
 -0.003   0.014   0.000   0.001   0.001   0.006   0.008   0.000   0.223   0.002   0.016   0.030  -0.083  -0.019   0.002   0.097
  0.008   0.016   0.016  -0.003   0.002  -0.036   0.006  -0.016   0.001   0.190  -0.015   0.001   0.064   0.002   0.167   0.163
 -0.004   0.055  -0.002  -0.000   0.003   0.000   0.010  -0.000  -0.027  -0.021   0.193   0.035   0.015   0.097   0.163   0.197
 -0.013  -0.028   0.002   0.006   0.014  -0.016  -0.011  -0.018   0.062   0.001   0.026   0.190   0.002  -0.115   0.084  -0.280
  0.001  -0.008   0.001  -0.000   0.000   0.008  -0.005   0.007  -0.083   0.033  -0.009   0.003   0.124   0.386  -0.116  -0.056


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        2.197   6.163   3.083  11.443
  2        2.267   6.292   3.161  11.720
  3        0.425   0.461   9.896  10.783
  4        0.419   0.450   9.894  10.762
  5        0.425   0.461   9.896  10.783
  6        0.429   0.468   9.898  10.795
  7        0.429   0.468   9.898  10.795
  8        0.416   0.440   9.889  10.745
  9        0.643   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   0.688
 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        0.642   0.047   0.000   0.689
 21        0.641   0.047   0.000   0.688
 22        0.643   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   0.689
 29        0.642   0.047   0.000   0.690
 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        0.636   0.046   0.000   0.683
 34        0.640   0.043   0.000   0.684
 35        0.640   0.044   0.000   0.684
 36        0.642   0.043   0.000   0.686
 37        0.870   1.769   0.000   2.639
 38        0.869   1.763   0.000   2.633
 39        0.871   1.768   0.000   2.639
 40        0.871   1.766   0.000   2.637
 41        0.871   1.766   0.000   2.637
 42        0.871   1.768   0.000   2.639
 43        0.870   1.769   0.000   2.639
 44        0.869   1.763   0.000   2.632
 45        0.870   1.766   0.000   2.636
 46        0.870   1.768   0.000   2.638
 47        0.872   1.770   0.000   2.642
 48        0.872   1.770   0.000   2.642
 49        0.870   1.764   0.000   2.634
 50        0.871   1.767   0.000   2.638
 51        0.871   1.767   0.000   2.638
 52        0.870   1.766   0.000   2.637
 53        0.872   1.771   0.000   2.643
 54        0.872   1.771   0.000   2.643
 55        0.871   1.767   0.000   2.638
 56        0.871   1.767   0.000   2.638
 57        0.871   1.767   0.000   2.638
 58        0.870   1.763   0.000   2.633
 59        0.871   1.767   0.000   2.638
 60        0.871   1.766   0.000   2.637
 61        0.857   1.685   0.000   2.541
 62        0.863   1.769   0.000   2.633
 63        0.861   1.688   0.000   2.549
 64        0.865   1.766   0.000   2.632
 65        0.861   1.688   0.000   2.549
 66        0.865   1.767   0.000   2.632
 67        0.857   1.685   0.000   2.541
 68        0.863   1.769   0.000   2.633
 69        0.856   1.688   0.000   2.544
 70        0.864   1.770   0.000   2.634
 71        0.863   1.693   0.000   2.556
 72        0.867   1.773   0.000   2.640
 73        0.862   1.683   0.000   2.545
 74        0.864   1.766   0.000   2.630
 75        0.862   1.688   0.000   2.550
 76        0.865   1.765   0.000   2.630
 77        0.863   1.695   0.000   2.558
 78        0.868   1.774   0.000   2.641
 79        0.858   1.684   0.000   2.542
 80        0.864   1.770   0.000   2.635
 81        0.862   1.683   0.000   2.545
 82        0.864   1.766   0.000   2.630
 83        0.862   1.689   0.000   2.550
 84        0.865   1.765   0.000   2.630
 85        0.841   1.810   0.000   2.651
 86        1.549   3.465   0.000   5.014
 87        1.552   3.465   0.000   5.017
 88        1.565   3.574   0.000   5.139
 89        1.567   3.568   0.000   5.135
 90        1.567   3.571   0.000   5.137
 91        1.567   3.574   0.000   5.141
 92        1.567   3.574   0.000   5.141
 93        1.567   3.571   0.000   5.137
 94        1.565   3.574   0.000   5.139
 95        1.567   3.568   0.000   5.135
 96        1.565   3.575   0.000   5.140
 97        1.566   3.574   0.000   5.141
 98        1.566   3.578   0.000   5.144
 99        1.566   3.578   0.000   5.145
100        1.569   3.566   0.000   5.135
101        1.570   3.567   0.000   5.137
102        1.568   3.575   0.000   5.143
103        1.567   3.567   0.000   5.134
104        1.567   3.579   0.000   5.146
105        1.567   3.579   0.000   5.145
106        1.568   3.579   0.000   5.147
107        1.564   3.582   0.000   5.146
108        1.570   3.567   0.000   5.137
109        1.569   3.565   0.000   5.135
110        1.568   3.576   0.000   5.143
111        1.567   3.566   0.000   5.134
112        1.609   3.357   0.000   4.966
------------------------------------------------
tot      109.728 198.233  65.615 373.576
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.018   0.017   2.186   2.221
  2        0.005   0.004   0.970   0.979
  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        0.001   0.001   0.001   0.002
  7        0.001   0.001   0.001   0.002
  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       -0.000  -0.000   0.000  -0.000
 34        0.000  -0.000   0.000   0.000
 35       -0.000  -0.000   0.000  -0.000
 36       -0.000  -0.000   0.000  -0.000
 37        0.001   0.009   0.000   0.010
 38        0.001   0.011   0.000   0.012
 39        0.000   0.000   0.000   0.000
 40        0.000   0.000   0.000   0.000
 41        0.000   0.000   0.000   0.000
 42        0.000   0.000   0.000   0.000
 43        0.001   0.009   0.000   0.010
 44        0.001   0.011   0.000   0.012
 45        0.001   0.011   0.000   0.011
 46        0.000   0.009   0.000   0.010
 47        0.000   0.000   0.000   0.000
 48        0.000   0.000   0.000   0.000
 49       -0.000  -0.004   0.000  -0.004
 50       -0.000  -0.002   0.000  -0.002
 51       -0.000  -0.000   0.000  -0.000
 52       -0.000  -0.000   0.000  -0.000
 53        0.000  -0.000   0.000  -0.000
 54        0.000  -0.000   0.000  -0.000
 55       -0.000  -0.001   0.000  -0.001
 56       -0.000   0.001   0.000   0.001
 57       -0.000  -0.002   0.000  -0.002
 58       -0.000  -0.004   0.000  -0.004
 59       -0.000  -0.000   0.000  -0.000
 60       -0.000  -0.000   0.000  -0.000
 61        0.005   0.046   0.000   0.050
 62       -0.001  -0.003   0.000  -0.004
 63        0.000   0.000   0.000   0.000
 64        0.000   0.000   0.000   0.000
 65        0.000   0.000   0.000   0.000
 66        0.000   0.000   0.000   0.000
 67        0.005   0.045   0.000   0.050
 68       -0.001  -0.003   0.000  -0.004
 69        0.005   0.049   0.000   0.054
 70       -0.001  -0.001   0.000  -0.002
 71        0.000   0.000   0.000   0.000
 72        0.000   0.000   0.000   0.000
 73        0.001   0.005   0.000   0.006
 74        0.001   0.014   0.000   0.015
 75       -0.000   0.000   0.000   0.000
 76        0.000   0.000   0.000   0.000
 77        0.000   0.000   0.000   0.000
 78       -0.000   0.000   0.000   0.000
 79        0.001   0.018   0.000   0.020
 80        0.000   0.012   0.000   0.013
 81        0.001   0.005   0.000   0.006
 82        0.001   0.014   0.000   0.014
 83       -0.000   0.000   0.000   0.000
 84        0.000   0.000   0.000   0.000
 85       -0.000  -0.000   0.000  -0.000
 86       -0.001   0.006   0.000   0.005
 87       -0.000  -0.000   0.000  -0.001
 88        0.000  -0.021   0.000  -0.021
 89        0.001   0.026   0.000   0.027
 90        0.000   0.000   0.000   0.001
 91        0.000   0.000   0.000   0.000
 92        0.000   0.000   0.000   0.000
 93        0.000   0.000   0.000   0.001
 94        0.000  -0.021   0.000  -0.021
 95        0.001   0.026   0.000   0.027
 96        0.000   0.025   0.000   0.025
 97       -0.002  -0.031   0.000  -0.033
 98        0.000   0.001   0.000   0.001
 99        0.000   0.001   0.000   0.001
100        0.000   0.008   0.000   0.009
101        0.000   0.006   0.000   0.006
102        0.000   0.000   0.000   0.001
103        0.000   0.000   0.000   0.000
104        0.000  -0.000   0.000  -0.000
105        0.000  -0.000   0.000  -0.000
106       -0.001  -0.009   0.000  -0.010
107        0.000   0.014   0.000   0.014
108        0.000   0.006   0.000   0.006
109        0.000   0.008   0.000   0.009
110        0.000   0.000   0.000   0.001
111        0.000   0.000   0.000   0.000
112       -0.001  -0.090   0.000  -0.092
------------------------------------------------
tot        0.044   0.238   3.163   3.445
 
    FORLOC:  cpu time    0.1113: real time    0.1113
    FORNL :  cpu time   21.1553: real time   21.1599
    STRESS:  cpu time   30.2554: real time   30.2620
    FORCOR:  cpu time    0.6037: real time    0.6039
    OFIELD:  cpu time    0.0016: real time    0.0016

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -5.77633

 E6    (eV) :    -3.9247
 E8    (eV) :    -1.8516
 % E8        : 32.05
    FORVDW:  cpu time    0.4690: real time    0.4691

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   294.25028   294.25028   294.25028
  Ewald   11305.45759 10895.50649 11952.44970  -188.56710  -538.36142   680.74300
  Hartree 21149.38983 20917.14141 21439.17497   -38.20077  -383.92910   417.35549
  E(xc)   -2210.94293 -2211.76991 -2208.73825    -0.77099    -0.80351     1.41256
  Local  -37583.59916-36960.56309-38488.63232   209.30753   903.00465 -1064.20948
  n-local -1178.14162 -1175.25165 -1177.76328     2.69439     3.46287    -6.02608
  augment   548.42688   548.71582   543.57615     0.27725     0.63850    -1.13546
  Kinetic  7674.22747  7687.82020  7641.83215    12.38164    14.98769   -26.41455
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -3.40303    -3.36650    -3.52691    -0.00386     0.00869    -0.00953
  -------------------------------------------------------------------------------------
  Total      -4.33468    -7.51695    -7.37750    -2.88191    -0.99164     1.71595
  in kB      -1.57594    -2.73291    -2.68221    -1.04776    -0.36053     0.62386
  external pressure =       -2.33 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
 -----------------------------------------------------------------------------------------------
   0.687E+03 -.402E+03 -.338E+03   -.684E+03 0.400E+03 0.334E+03   -.261E+01 0.153E+01 0.421E+01
   -.621E+03 0.367E+03 0.188E+03   0.621E+03 -.366E+03 -.186E+03   0.931E+00 -.555E+00 -.119E+01
   0.886E+01 0.660E+03 -.213E+03   -.895E+01 -.659E+03 0.214E+03   0.928E-01 -.884E+00 -.413E+00
   -.287E+02 0.164E+02 0.699E+03   0.281E+02 -.161E+02 -.699E+03   0.569E+00 -.332E+00 -.803E+00
   -.569E+03 -.335E+03 -.213E+03   0.568E+03 0.334E+03 0.213E+03   0.822E+00 0.360E+00 -.413E+00
   0.764E+02 -.722E+03 0.168E+03   -.753E+02 0.721E+03 -.169E+03   -.110E+01 0.246E+00 0.751E+00
   0.669E+03 0.297E+03 0.178E+03   -.668E+03 -.298E+03 -.179E+03   -.828E+00 0.817E+00 0.828E+00
   0.158E+02 -.807E+01 -.768E+03   -.153E+02 0.778E+01 0.768E+03   -.524E+00 0.293E+00 0.113E+00
   0.491E+02 -.782E+02 0.106E+02   -.497E+02 0.834E+02 -.132E+02   0.666E+00 -.524E+01 0.253E+01
   -.527E+02 0.772E+02 -.648E+01   0.575E+02 -.805E+02 0.499E+01   -.470E+01 0.323E+01 0.150E+01
   0.459E+02 0.268E+02 0.745E+02   -.506E+02 -.295E+02 -.769E+02   0.468E+01 0.272E+01 0.235E+01
   -.471E+02 -.266E+02 -.747E+02   0.474E+02 0.267E+02 0.806E+02   -.345E+00 -.173E+00 -.589E+01
   -.244E+00 0.541E+02 -.748E+02   0.261E+00 -.545E+02 0.807E+02   -.185E-01 0.385E+00 -.589E+01
   -.660E+00 -.532E+02 0.745E+02   0.717E+00 0.586E+02 -.768E+02   -.588E-01 -.541E+01 0.235E+01
   0.921E+02 -.449E+01 0.105E+02   -.970E+02 0.248E+01 -.130E+02   0.489E+01 0.202E+01 0.252E+01
   -.930E+02 0.718E+01 -.605E+01   0.982E+02 -.966E+01 0.454E+01   -.513E+01 0.248E+01 0.151E+01
   -.483E+02 0.281E+02 0.733E+02   0.531E+02 -.308E+02 -.754E+02   -.478E+01 0.278E+01 0.207E+01
   0.480E+02 -.281E+02 -.748E+02   -.486E+02 0.285E+02 0.806E+02   0.647E+00 -.379E+00 -.583E+01
   0.466E+02 0.806E+02 0.106E+00   -.513E+02 -.837E+02 -.195E+01   0.469E+01 0.309E+01 0.184E+01
   -.467E+02 -.803E+02 0.104E+00   0.471E+02 0.859E+02 -.195E+01   -.358E+00 -.560E+01 0.184E+01
   -.621E+02 0.688E+02 -.125E+02   0.627E+02 -.742E+02 0.150E+02   -.581E+00 0.530E+01 -.249E+01
   0.439E+02 -.873E+02 0.497E+01   -.488E+02 0.905E+02 -.361E+01   0.481E+01 -.313E+01 -.137E+01
   0.502E+02 0.276E+02 0.716E+02   -.505E+02 -.277E+02 -.775E+02   0.368E+00 0.138E+00 0.590E+01
   -.461E+02 -.267E+02 -.768E+02   0.508E+02 0.294E+02 0.791E+02   -.469E+01 -.268E+01 -.236E+01
   -.419E+02 -.849E+02 -.115E+01   0.466E+02 0.880E+02 0.299E+01   -.469E+01 -.308E+01 -.185E+01
   0.526E+02 0.789E+02 -.928E+00   -.530E+02 -.846E+02 0.277E+01   0.357E+00 0.560E+01 -.185E+01
   -.521E+02 0.303E+02 0.728E+02   0.527E+02 -.307E+02 -.787E+02   -.617E+00 0.361E+00 0.584E+01
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 -----------------------------------------------------------------------------------------------
   0.104E+02 -.594E+01 -.283E+02   -.625E-12 0.881E-12 0.125E-11   -.104E+02 0.594E+01 0.283E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.51131      6.30777      4.40330         0.005241     -0.002432      0.004201
     29.37801     14.93278     10.33159         0.007355     -0.005536     -0.015552
      9.16773      3.44727      4.39235        -0.001009     -0.000720      0.000745
      9.24030      5.30080      1.80624         0.002630     -0.001003      0.000503
     10.81652      6.27999      4.39156         0.000524      0.001209     -0.000981
     27.66647     17.80034     10.55246        -0.000814     -0.003098      0.001434
     26.04415     15.00846     10.55124         0.001940      0.003067      0.000840
     27.75477     15.88131     13.05552         0.002170     -0.000653     -0.003161
     22.76327      4.99832      6.68782        -0.003612      0.001563     -0.005819
     15.97205     17.32922      7.15063         0.005605      0.004083      0.006726
     21.17751     12.12988     13.99391        -0.000832      0.000855     -0.001289
     14.04670      8.08375      2.45136         0.003535      0.003177      0.002772
     18.47308     15.69940      2.45319        -0.001365     -0.003397      0.004120
     18.48309      7.49989     13.99524        -0.001264     -0.000220     -0.001565
     25.47152      9.64518      6.69092        -0.000800      0.000932     -0.003421
     11.39726      9.46276      7.14280         0.000580     -0.006557      0.006018
     15.98151     12.05546     13.93661         0.006704     -0.004463     -0.001969
     22.75530      8.11673      2.26678         0.000136     -0.000458      0.004162
     21.09623     17.26850      6.75325         0.002293     -0.000526     -0.004095
     13.97472      5.03155      6.75221         0.003064     -0.000718     -0.004318
     14.28963     16.47766      8.79524         0.002980      0.002417      0.008504
     21.07387      4.13232      8.30433        -0.006850      0.001172     -0.003076
     22.93715     13.17753     12.55277         0.001516      0.003167     -0.001747
     15.81765      9.11542      1.01041         0.004905      0.004504     -0.001509
     15.72215      4.01648      8.24666         0.000958     -0.000045     -0.000270
     22.84388     16.25433      8.24730         0.000924     -0.001530     -0.000043
     14.28293     13.04320     12.38997         0.003043     -0.001984     -0.001837
     21.06236      9.10212      0.72029        -0.000350      0.000039     -0.000975
     25.38887     11.54106      8.30818        -0.003213      0.003471     -0.002544
     11.30525     11.34328      8.79095        -0.001895     -0.004535      0.007500
     18.44144      5.45167     12.55471        -0.002231     -0.002713     -0.000957
     18.45147     13.64966      1.01265        -0.001575     -0.006629      0.000665
     28.23102     15.85710      7.39868        -0.009642      0.002711     -0.019913
     27.67419     16.03589      5.71468        -0.010546      0.020783     -0.017439
     27.78902     17.47611      6.77623        -0.017588      0.008362     -0.000999
     26.51445     16.24603      7.05627        -0.011289     -0.002399     -0.016258
     22.89260      4.02141      7.15202        -0.005273     -0.007876      0.001459
     15.10693     17.93362      7.42011        -0.003869      0.004627      0.008348
     22.03688     12.62958     14.43926         0.001599      0.004358      0.002828
     13.97146      8.04604      1.36545        -0.000327      0.002376     -0.002373
     18.46895     15.78333      1.36730        -0.002161     -0.001812      0.002982
     18.47285      6.50594     14.44079        -0.003613     -0.006006      0.005754
     26.38494     10.01665      7.15394         0.000163      0.009655      0.001987
     10.44383      9.91331      7.41531        -0.010998     -0.007484      0.016266
     15.10413     12.56607     14.33013        -0.000922      0.000664      0.003400
     22.88252      8.04226      1.18758         0.009855     -0.003750      0.002684
     21.95590     17.84843      7.08589        -0.003760      0.006632     -0.009559
     13.89717      3.99769      7.08542        -0.008775     -0.001127     -0.007926
     14.17194     17.46029      8.33871        -0.002989      0.005090      0.004790
     21.95421      3.54155      8.05653        -0.001846     -0.000982      0.010903
     23.01600     13.21090     13.63840        -0.000207      0.002919      0.000157
     14.95563      8.62132      0.56373        -0.002504     -0.001584     -0.012112
     14.86254      3.43704      7.91319         0.005685     -0.000942      0.005434
     22.92160     17.28793      7.91343         0.003724     -0.001114      0.005575
     14.15953     13.11549     13.47008        -0.002291      0.002489     -0.000240
     21.93980      8.59108      0.32725         0.001829     -0.002067     -0.003158
     26.33788     11.06886      8.05933         0.000213      0.001696      0.008790
     10.39266     10.95806      8.33624        -0.006084      0.004893      0.008227
     18.45106      5.36715     13.64041        -0.001484      0.000553     -0.003919
     18.45520     14.64324      0.56604         0.000750      0.001864     -0.014892
      6.65498      3.73214      5.82126         0.001705     -0.002374      0.004446
      5.66443      3.24354      6.81195        -0.000689      0.003796      0.005557
     11.80310      6.79194      1.64967         0.003322     -0.000750     -0.003310
     12.86351      7.40719      0.78398         0.009497      0.000252     -0.003010
      9.20876      2.33599      1.65086         0.002487     -0.005702      0.002673
      9.19786      1.10992      0.78558         0.004119     -0.006070     -0.005946
      9.32996      8.32548      5.81974        -0.002976      0.002476      0.001173
      9.26563      9.42812      6.81063        -0.002548      0.000869      0.002617
      6.68242      6.79008      1.57200         0.002393     -0.002691      0.002985
      5.66373      7.38303      0.67373        -0.011050      0.006448     -0.000092
     11.76348      3.83201      5.77666         0.000058     -0.006249     -0.001310
     12.80074      3.22921      6.66631         0.002120      0.000561      0.000752
     30.31318     17.70802      9.55331        -0.001998     -0.004258     -0.004068
     31.39348     18.23098      8.66091        -0.002199      0.002320     -0.001756
     25.16668     14.47493     13.33581         0.001818      0.000015     -0.007031
     24.12400     13.85119     14.21888         0.002849     -0.000237     -0.000968
     25.06195     17.44989      9.20957        -0.002549     -0.000728     -0.001381
     24.01901     18.05572      8.33023        -0.003173      0.001704     -0.001875
     30.35369     14.36998     13.08603         0.004712     -0.003337      0.003166
     31.38082     13.77338     13.98526         0.001529     -0.002724     -0.000378
     27.43408     12.75377      9.55409         0.002883      0.001867     -0.005777
     27.51466     11.55558      8.66204        -0.003309      0.003272     -0.000853
     27.69464     18.82504     13.33848         0.003196      0.001061     -0.010181
     27.72117     20.03982     14.22125         0.000757     -0.003359      0.002977
     27.55141     16.40676      6.73877        -0.016581      0.003711     -0.007572
      9.13445      5.36282      3.81190         0.004124     -0.001769      0.000732
     27.79871     15.85582     11.02164         0.000948      0.000367      0.000792
      6.44215      4.87058      5.23589         0.001260      0.004665      0.000691
      7.68448      3.00455      5.58989         0.002936      0.000043      0.002279
     10.83871      6.19033      1.06458         0.009502      0.000882      0.003561
     11.94259      6.91597      2.91286         0.001344      0.008525      0.004347
      9.16724      2.15390      2.91411        -0.006582     -0.005734     -0.001382
      9.25792      3.47139      1.06549         0.003360     -0.003717      0.002499
      8.23437      7.94686      5.23632        -0.001207     -0.003581      0.002534
     10.47125      7.79129      5.58624         0.004552     -0.004005      0.002565
      7.68571      6.20608      1.03381         0.004061     -0.002321      0.003857
      6.50496      6.89316      2.85285         0.009167     -0.004459      0.004542
     10.79072      3.08132      5.43074         0.005971      0.002574     -0.002827
     11.93304      5.04956      5.43330         0.001926      0.000953     -0.005912
     30.51925     16.69120     10.30626        -0.002601      0.001800      0.001435
     29.19592     18.33452      9.48149        -0.002949     -0.004780     -0.000312
     24.94056     14.44907     12.08102         0.005265      0.001446      0.002142
     26.19868     14.98831     13.89074         0.004711     -0.002019      0.001592
     26.03236     18.20005      9.55911        -0.002782      0.002216      0.004136
     24.89980     16.22807      9.54066         0.000775      0.003227      0.002756
     30.51986     14.27246     11.81256         0.001138      0.000413      0.004060
     29.36309     14.94616     13.65276         0.001224      0.000008      0.005893
     26.34344     13.42395      9.46814         0.000831      0.001654     -0.000410
     28.41253     13.07046     10.31949        -0.003761      0.000604      0.001361
     27.60481     19.03443     12.08405         0.002534     -0.004847      0.007303
     27.75981     17.67401     13.89330         0.003667     -0.005344      0.003468
     29.68351     14.74518      8.76970         0.006269     -0.001647      0.003598
 -----------------------------------------------------------------------------------
    total drift:                               -0.004495      0.002740     -0.005098


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -773.48739472 eV

  energy  without entropy=     -773.48739472  energy(sigma->0) =     -773.48739472
 


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


    POTLOK:  cpu time    0.6054: real time    0.6057


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


 stress matrix after NEB project (eV)
     -4.33468     -2.88191      1.71595
     -2.88191     -7.51695     -0.99164
      1.71595     -0.99164     -7.37750
  FORCES: max atom, RMS     0.029108    0.008486
  FORCE total and by dimension    0.089804    0.020783
  Stress total and by dimension   12.417240    7.516946
 writing wavefunctions
     LOOP+:  cpu time  177.8496: real time  177.9497
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        2.197   6.163   3.083  11.443
  2        2.267   6.292   3.161  11.720
  3        0.425   0.461   9.896  10.783
  4        0.419   0.450   9.894  10.762
  5        0.425   0.461   9.896  10.783
  6        0.429   0.468   9.898  10.795
  7        0.429   0.468   9.898  10.795
  8        0.416   0.440   9.889  10.745
  9        0.643   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   0.688
 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        0.642   0.047   0.000   0.689
 21        0.641   0.047   0.000   0.688
 22        0.643   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   0.689
 29        0.642   0.047   0.000   0.690
 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        0.636   0.046   0.000   0.683
 34        0.640   0.043   0.000   0.684
 35        0.640   0.044   0.000   0.684
 36        0.642   0.043   0.000   0.686
 37        0.870   1.769   0.000   2.639
 38        0.869   1.763   0.000   2.633
 39        0.871   1.768   0.000   2.639
 40        0.871   1.766   0.000   2.637
 41        0.871   1.766   0.000   2.637
 42        0.871   1.768   0.000   2.639
 43        0.870   1.769   0.000   2.639
 44        0.869   1.763   0.000   2.632
 45        0.870   1.766   0.000   2.636
 46        0.870   1.768   0.000   2.638
 47        0.872   1.770   0.000   2.642
 48        0.872   1.770   0.000   2.642
 49        0.870   1.764   0.000   2.634
 50        0.871   1.767   0.000   2.638
 51        0.871   1.767   0.000   2.638
 52        0.870   1.766   0.000   2.637
 53        0.872   1.771   0.000   2.643
 54        0.872   1.771   0.000   2.643
 55        0.871   1.767   0.000   2.638
 56        0.871   1.767   0.000   2.638
 57        0.871   1.767   0.000   2.638
 58        0.870   1.763   0.000   2.633
 59        0.871   1.767   0.000   2.638
 60        0.871   1.766   0.000   2.637
 61        0.857   1.685   0.000   2.541
 62        0.863   1.769   0.000   2.633
 63        0.861   1.688   0.000   2.549
 64        0.865   1.766   0.000   2.632
 65        0.861   1.688   0.000   2.549
 66        0.865   1.767   0.000   2.632
 67        0.857   1.685   0.000   2.541
 68        0.863   1.769   0.000   2.633
 69        0.856   1.688   0.000   2.544
 70        0.864   1.770   0.000   2.634
 71        0.863   1.693   0.000   2.556
 72        0.867   1.773   0.000   2.640
 73        0.862   1.683   0.000   2.545
 74        0.864   1.766   0.000   2.630
 75        0.862   1.688   0.000   2.550
 76        0.865   1.765   0.000   2.630
 77        0.863   1.695   0.000   2.558
 78        0.868   1.774   0.000   2.641
 79        0.858   1.684   0.000   2.542
 80        0.864   1.770   0.000   2.635
 81        0.862   1.683   0.000   2.545
 82        0.864   1.766   0.000   2.630
 83        0.862   1.689   0.000   2.550
 84        0.865   1.765   0.000   2.630
 85        0.841   1.810   0.000   2.651
 86        1.549   3.465   0.000   5.014
 87        1.552   3.465   0.000   5.017
 88        1.565   3.574   0.000   5.139
 89        1.567   3.568   0.000   5.135
 90        1.567   3.571   0.000   5.137
 91        1.567   3.574   0.000   5.141
 92        1.567   3.574   0.000   5.141
 93        1.567   3.571   0.000   5.137
 94        1.565   3.574   0.000   5.139
 95        1.567   3.568   0.000   5.135
 96        1.565   3.575   0.000   5.140
 97        1.566   3.574   0.000   5.141
 98        1.566   3.578   0.000   5.144
 99        1.566   3.578   0.000   5.145
100        1.569   3.566   0.000   5.135
101        1.570   3.567   0.000   5.137
102        1.568   3.575   0.000   5.143
103        1.567   3.567   0.000   5.134
104        1.567   3.579   0.000   5.146
105        1.567   3.579   0.000   5.145
106        1.568   3.579   0.000   5.147
107        1.564   3.582   0.000   5.146
108        1.570   3.567   0.000   5.137
109        1.569   3.565   0.000   5.135
110        1.568   3.576   0.000   5.143
111        1.567   3.566   0.000   5.134
112        1.609   3.357   0.000   4.966
------------------------------------------------
tot      109.728 198.233  65.615 373.576
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.018   0.017   2.186   2.221
  2        0.005   0.004   0.970   0.979
  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        0.001   0.001   0.001   0.002
  7        0.001   0.001   0.001   0.002
  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       -0.000  -0.000   0.000  -0.000
 34        0.000  -0.000   0.000   0.000
 35       -0.000  -0.000   0.000  -0.000
 36       -0.000  -0.000   0.000  -0.000
 37        0.001   0.009   0.000   0.010
 38        0.001   0.011   0.000   0.012
 39        0.000   0.000   0.000   0.000
 40        0.000   0.000   0.000   0.000
 41        0.000   0.000   0.000   0.000
 42        0.000   0.000   0.000   0.000
 43        0.001   0.009   0.000   0.010
 44        0.001   0.011   0.000   0.012
 45        0.001   0.011   0.000   0.011
 46        0.000   0.009   0.000   0.010
 47        0.000   0.000   0.000   0.000
 48        0.000   0.000   0.000   0.000
 49       -0.000  -0.004   0.000  -0.004
 50       -0.000  -0.002   0.000  -0.002
 51       -0.000  -0.000   0.000  -0.000
 52       -0.000  -0.000   0.000  -0.000
 53        0.000  -0.000   0.000  -0.000
 54        0.000  -0.000   0.000  -0.000
 55       -0.000  -0.001   0.000  -0.001
 56       -0.000   0.001   0.000   0.001
 57       -0.000  -0.002   0.000  -0.002
 58       -0.000  -0.004   0.000  -0.004
 59       -0.000  -0.000   0.000  -0.000
 60       -0.000  -0.000   0.000  -0.000
 61        0.005   0.046   0.000   0.050
 62       -0.001  -0.003   0.000  -0.004
 63        0.000   0.000   0.000   0.000
 64        0.000   0.000   0.000   0.000
 65        0.000   0.000   0.000   0.000
 66        0.000   0.000   0.000   0.000
 67        0.005   0.045   0.000   0.050
 68       -0.001  -0.003   0.000  -0.004
 69        0.005   0.049   0.000   0.054
 70       -0.001  -0.001   0.000  -0.002
 71        0.000   0.000   0.000   0.000
 72        0.000   0.000   0.000   0.000
 73        0.001   0.005   0.000   0.006
 74        0.001   0.014   0.000   0.015
 75       -0.000   0.000   0.000   0.000
 76        0.000   0.000   0.000   0.000
 77        0.000   0.000   0.000   0.000
 78       -0.000   0.000   0.000   0.000
 79        0.001   0.018   0.000   0.020
 80        0.000   0.012   0.000   0.013
 81        0.001   0.005   0.000   0.006
 82        0.001   0.014   0.000   0.014
 83       -0.000   0.000   0.000   0.000
 84        0.000   0.000   0.000   0.000
 85       -0.000  -0.000   0.000  -0.000
 86       -0.001   0.006   0.000   0.005
 87       -0.000  -0.000   0.000  -0.001
 88        0.000  -0.021   0.000  -0.021
 89        0.001   0.026   0.000   0.027
 90        0.000   0.000   0.000   0.001
 91        0.000   0.000   0.000   0.000
 92        0.000   0.000   0.000   0.000
 93        0.000   0.000   0.000   0.001
 94        0.000  -0.021   0.000  -0.021
 95        0.001   0.026   0.000   0.027
 96        0.000   0.025   0.000   0.025
 97       -0.002  -0.031   0.000  -0.033
 98        0.000   0.001   0.000   0.001
 99        0.000   0.001   0.000   0.001
100        0.000   0.008   0.000   0.009
101        0.000   0.006   0.000   0.006
102        0.000   0.000   0.000   0.001
103        0.000   0.000   0.000   0.000
104        0.000  -0.000   0.000  -0.000
105        0.000  -0.000   0.000  -0.000
106       -0.001  -0.009   0.000  -0.010
107        0.000   0.014   0.000   0.014
108        0.000   0.006   0.000   0.006
109        0.000   0.008   0.000   0.009
110        0.000   0.000   0.000   0.001
111        0.000   0.000   0.000   0.000
112       -0.001  -0.090   0.000  -0.092
------------------------------------------------
tot        0.044   0.238   3.163   3.445
 

 total amount of memory used by VASP on root node   291239. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      55550. kBytes
   fftplans  :      15965. kBytes
   grid      :      46623. kBytes
   one-center:        373. kBytes
   wavefun   :     142728. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      299.701
                            User time (sec):      296.115
                          System time (sec):        3.586
                         Elapsed time (sec):      301.804
  
                   Maximum memory used (kb):      502348.
                   Average memory used (kb):           0.
  
                          Minor page faults:       101295
                          Major page faults:            9
                 Voluntary context switches:         6741
