 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.09.02  04:55:32
 running on  100 total cores
 distrk:  each k-point on  100 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  10 cores,   10 groups


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


 INCAR:
 POTCAR:    PAW_PBE Zn 06Sep2000                  
 POTCAR:    PAW_PBE Fe 06Sep2000                  
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Zn 06Sep2000                  
   VRHFIN =Zn: d10 p2                                                           
   LEXCH  = PE                                                                  
   EATOM  =  1748.8345 eV,  128.5357 Ry                                         
                                                                                
   TITEL  = PAW_PBE Zn 06Sep2000                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   65.390; ZVAL   =   12.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.400; RWIGS  =    1.270    wigner-seitz radius (au A)           
   ENMAX  =  276.723; ENMIN  =  207.542 eV                                      
   RCLOC  =    1.828    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  575.892                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.347    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.324    radius for radial grids                                 
   RDEPT  =    1.788    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -9524.6913   2.0000                                         
     2  0  0.50     -1158.1882   2.0000                                         
     2  1  1.50     -1003.8506   6.0000                                         
     3  0  0.50      -129.2194   2.0000                                         
     3  1  1.50       -83.3890   6.0000                                         
     3  2  2.50       -10.1410  10.0000                                         
     4  0  0.50        -5.9785   2.0000                                         
     4  1  0.50        -4.0817   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2    -10.1410010     23  2.300                                             
     2    -11.5015836     23  2.300                                             
     0     -5.9785163     23  2.300                                             
     0      1.1858015     23  2.300                                             
     1     -2.7211652     23  2.300                                             
     1     13.2444212     23  2.300                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE Fe 06Sep2000                  
   VRHFIN =Fe:  d7 s1                                                           
   LEXCH  = PE                                                                  
   EATOM  =   594.3153 eV,   43.6809 Ry                                         
                                                                                
   TITEL  = PAW_PBE Fe 06Sep2000                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   55.847; ZVAL   =    8.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.460; RWIGS  =    1.302    wigner-seitz radius (au A)           
   ENMAX  =  267.882; ENMIN  =  200.911 eV                                      
   RCLOC  =    1.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  511.368                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.356    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.442    radius for radial grids                                 
   RDEPT  =    1.890    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -6993.8440   2.0000                                         
     2  0  0.50      -814.6047   2.0000                                         
     2  1  1.50      -693.3689   6.0000                                         
     3  0  0.50       -89.4732   2.0000                                         
     3  1  1.50       -55.6373   6.0000                                         
     3  2  2.50        -3.8151   7.0000                                         
     4  0  0.50        -4.2551   1.0000                                         
     4  1  1.50        -3.4015   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2     -3.8151135     23  2.300                                             
     2     -5.1756961     23  2.300                                             
     0     -4.2550963     23  2.300                                             
     0      7.2035603     23  2.300                                             
     1     -2.7211652     23  2.300                                             
     1     18.4316424     23  2.300                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  644.873                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508458     23  1.200                                             
     0     -8.2022199     23  1.200                                             
     1     -5.2854383     23  1.500                                             
     1     34.0145650     23  1.500                                             
     2     -5.4423304      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE O 08Apr2002                   
   VRHFIN =O: s2p4                                                              
   LEXCH  = PE                                                                  
   EATOM  =   432.3788 eV,   31.7789 Ry                                         
                                                                                
   TITEL  = PAW_PBE O 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.520    outmost cutoff radius                                   
   RWIGS  =    1.550; RWIGS  =    0.820    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  605.392                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.553    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.550    radius for radial grids                                 
   RDEPT  =    1.329    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -514.6923   2.0000                                         
     2  0  0.50       -23.9615   2.0000                                         
     2  1  0.50        -9.0305   4.0000                                         
     3  2  1.50        -9.5241   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -23.9615318     23  1.200                                             
     0     -9.5240782     23  1.200                                             
     1     -9.0304911     23  1.520                                             
     1      8.1634956     23  1.520                                             
     2     -9.5240782      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 

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

  PAW_PBE Zn 06Sep2000                  :
 energy of atom  1       EATOM=-1748.8345
 kinetic energy error for atom=    0.0029 (will be added to EATOM!!)
  PAW_PBE Fe 06Sep2000                  :
 energy of atom  2       EATOM= -594.3153
 kinetic energy error for atom=    0.0026 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0014 (will be added to EATOM!!)
  PAW_PBE C 08Apr2002                   :
 energy of atom  4       EATOM= -147.1560
 kinetic energy error for atom=    0.0071 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  5       EATOM= -432.3788
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)
 
 
 POSCAR: Zn Fe  H  C  O                          
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

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

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


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


 ion  position               nearest neighbor table
   1  0.290  0.121  0.293-  92 1.96  89 1.96  86 1.97  98 1.99
   2  0.291  0.292  0.121-  93 1.96  96 1.96  86 1.97  90 1.99
   3  0.293  0.293  0.293-  86 1.95  95 1.95  99 1.96  91 1.96
   4  0.706  0.881  0.705- 101 1.96 104 1.96 110 1.96  87 1.99
   5  0.707  0.706  0.705- 105 1.96 102 1.96 108 1.97  87 1.99
   6  0.707  0.706  0.879- 103 1.96 111 1.96 107 1.97  87 1.99
   7  0.116  0.284  0.287- 112 1.65  88 1.98  97 1.99  86 2.00  94 2.03
   8  0.883  0.701  0.703-  87 1.95 100 1.96 106 1.97 109 1.97
   9  0.933  0.163  0.471-  37 1.09
  10  0.165  0.928  0.464-  38 1.09
  11  0.451  0.451  0.932-  39 1.09
  12  0.452  0.452  0.164-  40 1.09
  13  0.452  0.931  0.164-  41 1.09
  14  0.452  0.164  0.931-  42 1.09
  15  0.925  0.449  0.450-  43 1.09
  16  0.161  0.446  0.447-  44 1.09
  17  0.165  0.461  0.931-  45 1.09
  18  0.932  0.469  0.164-  46 1.09
  19  0.451  0.932  0.450-  47 1.09
  20  0.452  0.164  0.452-  48 1.09
  21  0.067  0.834  0.550-  49 1.09
  22  0.835  0.069  0.556-  50 1.09
  23  0.547  0.548  0.835-  51 1.09
  24  0.548  0.548  0.067-  52 1.09
  25  0.547  0.067  0.548-  53 1.09
  26  0.547  0.835  0.547-  54 1.09
  27  0.069  0.549  0.835-  55 1.09
  28  0.836  0.555  0.069-  56 1.09
  29  0.831  0.545  0.546-  57 1.09
  30  0.067  0.542  0.543-  58 1.09
  31  0.548  0.068  0.835-  59 1.09
  32  0.549  0.835  0.068-  60 1.09
  33  0.162  0.200  0.118-  85 1.10
  34  0.137  0.152  0.071-  85 1.10
  35  0.248  0.151  0.034-  85 1.10
  36  0.163  0.254  0.005-  85 1.10
  37  0.962  0.091  0.489-   9 1.09  50 1.39  62 1.40
  38  0.092  0.958  0.485-  10 1.09  49 1.39  62 1.41
  39  0.473  0.473  0.961-  11 1.09  51 1.39  64 1.40
  40  0.473  0.473  0.092-  12 1.09  52 1.39  64 1.40
  41  0.474  0.960  0.092-  13 1.09  60 1.39  66 1.40
  42  0.474  0.092  0.961-  14 1.09  59 1.39  66 1.40
  43  0.955  0.470  0.471-  15 1.09  57 1.39  68 1.40
  44  0.088  0.468  0.469-  16 1.09  58 1.39  68 1.41
  45  0.093  0.483  0.960-  17 1.09  55 1.39  70 1.41
  46  0.962  0.487  0.092-  18 1.09  56 1.39  70 1.40
  47  0.472  0.961  0.472-  19 1.09  54 1.39  72 1.40
  48  0.473  0.092  0.473-  20 1.09  53 1.39  72 1.40
  49  0.038  0.906  0.533-  21 1.09  38 1.39  74 1.40
  50  0.908  0.039  0.536-  22 1.09  37 1.39  74 1.41
  51  0.526  0.526  0.907-  23 1.09  39 1.39  76 1.40
  52  0.527  0.527  0.038-  24 1.09  40 1.39  76 1.40
  53  0.526  0.038  0.527-  25 1.09  48 1.39  78 1.40
  54  0.525  0.907  0.526-  26 1.09  47 1.39  78 1.40
  55  0.039  0.531  0.907-  27 1.09  45 1.39  80 1.40
  56  0.908  0.535  0.039-  28 1.09  46 1.39  80 1.41
  57  0.903  0.523  0.524-  29 1.09  43 1.39  82 1.41
  58  0.036  0.522  0.523-  30 1.09  44 1.39  82 1.40
  59  0.527  0.039  0.907-  31 1.09  42 1.39  84 1.40
  60  0.527  0.907  0.039-  32 1.09  41 1.39  84 1.40
  61  0.114  0.107  0.409-  89 1.27  88 1.29  62 1.50
  62  0.055  0.051  0.463-  37 1.40  38 1.41  61 1.50
  63  0.389  0.388  0.112-  90 1.27  91 1.28  64 1.50
  64  0.446  0.446  0.054-  39 1.40  40 1.40  63 1.50
  65  0.389  0.111  0.111-  92 1.28  93 1.28  66 1.50
  66  0.447  0.053  0.054-  42 1.40  41 1.40  65 1.50
  67  0.108  0.384  0.385-  94 1.28  95 1.28  68 1.51
  68  0.048  0.442  0.443-  43 1.40  44 1.41  67 1.51
  69  0.114  0.406  0.109-  96 1.27  97 1.29  70 1.50
  70  0.055  0.461  0.053-  46 1.40  45 1.41  69 1.50
  71  0.389  0.112  0.387-  98 1.27  99 1.28  72 1.50
  72  0.446  0.054  0.445-  47 1.40  48 1.40  71 1.50
  73  0.886  0.890  0.611- 101 1.28 100 1.28  74 1.49
  74  0.945  0.945  0.559-  49 1.40  50 1.41  73 1.49
  75  0.611  0.611  0.888- 102 1.28 103 1.28  76 1.50
  76  0.554  0.554  0.945-  52 1.40  51 1.40  75 1.50
  77  0.610  0.888  0.611- 104 1.28 105 1.28  78 1.49
  78  0.553  0.946  0.553-  53 1.40  54 1.40  77 1.49
  79  0.889  0.610  0.890- 107 1.28 106 1.29  80 1.49
  80  0.946  0.557  0.946-  55 1.40  56 1.41  79 1.49
  81  0.887  0.607  0.608- 108 1.28 109 1.29  82 1.49
  82  0.943  0.550  0.551-  58 1.40  57 1.41  81 1.49
  83  0.611  0.888  0.889- 110 1.28 111 1.28  84 1.50
  84  0.554  0.946  0.946-  60 1.40  59 1.40  83 1.50
  85  0.178  0.189  0.057-  34 1.10  33 1.10  35 1.10  36 1.10
  86  0.246  0.252  0.252-   3 1.95   2 1.97   1 1.97   7 2.00
  87  0.754  0.749  0.747-   8 1.95   4 1.99   5 1.99   6 1.99
  88  0.079  0.190  0.400-  61 1.29   7 1.98
  89  0.196  0.067  0.375-  61 1.27   1 1.96
  90  0.368  0.364  0.073-  63 1.27   2 1.99
  91  0.367  0.367  0.196-  63 1.28   3 1.96
  92  0.366  0.071  0.195-  65 1.28   1 1.96
  93  0.368  0.195  0.072-  65 1.28   2 1.96
  94  0.073  0.359  0.360-  67 1.28   7 2.03
  95  0.191  0.365  0.365-  67 1.28   3 1.95
  96  0.196  0.374  0.068-  69 1.27   2 1.96
  97  0.078  0.396  0.192-  69 1.29   7 1.99
  98  0.367  0.073  0.363-  71 1.27   1 1.99
  99  0.367  0.196  0.366-  71 1.28   3 1.96
 100  0.923  0.805  0.632-  73 1.28   8 1.96
 101  0.802  0.931  0.633-  73 1.28   4 1.96
 102  0.634  0.633  0.804-  75 1.28   5 1.96
 103  0.634  0.633  0.927-  75 1.28   6 1.96
 104  0.632  0.927  0.634-  77 1.28   4 1.96
 105  0.633  0.804  0.632-  77 1.28   5 1.96
 106  0.927  0.629  0.805-  79 1.29   8 1.97
 107  0.805  0.633  0.929-  79 1.28   6 1.97
 108  0.803  0.632  0.631-  81 1.28   5 1.97
 109  0.928  0.629  0.630-  81 1.29   8 1.97
 110  0.633  0.928  0.804-  83 1.28   4 1.96
 111  0.634  0.804  0.928-  83 1.28   6 1.96
 112  0.132  0.226  0.231-   7 1.65
 

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
  0.013580  0.007821  0.005533      2.000000
 -0.013580  0.023521  0.016640      2.000000
  0.013580 -0.023521  0.016598      2.000000
 -0.013580 -0.007821  0.027706      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      4   k-points in BZ     NKDIM =      4   number of bands    NBANDS=    300
   number of dos      NEDOS =    301   number of ions     NIONS =    112
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  22323
   dimension x,y,z NGX =   140 NGY =  140 NGZ =  140
   dimension x,y,z NGXF=   280 NGYF=  280 NGZF=  280
   support grid    NGXF=   280 NGYF=  280 NGZF=  280
   ions per type =               6   2  28  49  27
 NGX,Y,Z   is equivalent  to a cutoff of  12.64, 12.63, 12.63 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.29, 25.26, 25.26 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   137 NGY =  137 NGZ =  137
 SYSTEM =  unknown system                          
 POSCAR =  Zn Fe  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.  34.23 34.26 34.26*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=  -0.774E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  65.39 55.85  1.00 12.01 16.00
  Ionic Valenz
   ZVAL   =  12.00  8.00  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 =     474.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

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

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

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

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      39.44       266.18
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.777919  1.470054  8.233675  0.605158
  Thomas-Fermi vector in A             =   1.880707
 
 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           63
 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 :     4417.73
      direct lattice vectors                 reciprocal lattice vectors
    18.409100000  0.000000000  0.000000000     0.054320961 -0.031401421 -0.022214975
     9.221932708 15.952916495  0.000000000     0.000000000  0.062684463 -0.022130727
     9.221888300  5.310834003 15.042740287     0.000000000  0.000000000  0.066477250

  length of vectors
    18.409100000 18.426600000 18.426400000     0.066560658  0.066476394  0.066477250


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     4417.73
      direct lattice vectors                 reciprocal lattice vectors
    18.409100000  0.000000000  0.000000000     0.054320961 -0.031401421 -0.022214975
     9.221932708 15.952916495  0.000000000     0.000000000  0.062684463 -0.022130727
     9.221888300  5.310834003 15.042740287     0.000000000  0.000000000  0.066477250

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.01358024  0.00782076  0.00553289       0.250
  -0.01358024  0.02352147  0.01664037       0.250
   0.01358024 -0.02352147  0.01659825       0.250
  -0.01358024 -0.00782076  0.02770574       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) 
   0.29008250  0.12059684  0.29264681
   0.29101584  0.29219677  0.12113152
   0.29301063  0.29343493  0.29316999
   0.70594117  0.88069212  0.70543198
   0.70681689  0.70554595  0.70465286
   0.70686850  0.70623839  0.87916096
   0.11550274  0.28353064  0.28660270
   0.88344024  0.70123958  0.70336852
   0.93289683  0.16303253  0.47072939
   0.16468134  0.92835980  0.46375460
   0.45131514  0.45082806  0.93199442
   0.45199353  0.45185592  0.16416823
   0.45238109  0.93124007  0.16449862
   0.45213664  0.16427439  0.93142139
   0.92467452  0.44886574  0.44989210
   0.16054127  0.44648100  0.44710604
   0.16521509  0.46131056  0.93054522
   0.93246697  0.46894901  0.16426528
   0.45076359  0.93224099  0.45047112
   0.45153348  0.16433629  0.45160455
   0.06747659  0.83374739  0.55040836
   0.83544256  0.06868825  0.55580764
   0.54737039  0.54755164  0.83484523
   0.54817373  0.54838073  0.06724706
   0.54740483  0.06728977  0.54849049
   0.54662463  0.83500105  0.54747671
   0.06860132  0.54860924  0.83515369
   0.83565108  0.55479125  0.06905723
   0.83076078  0.54509152  0.54614783
   0.06706310  0.54247822  0.54313508
   0.54824420  0.06796268  0.83503403
   0.54859369  0.83480312  0.06825020
   0.16185442  0.19961748  0.11761221
   0.13738442  0.15244589  0.07132278
   0.24841973  0.15102592  0.03399580
   0.16257227  0.25380899  0.00533746
   0.96174430  0.09091966  0.48875869
   0.09246555  0.95829406  0.48503397
   0.47291992  0.47263296  0.96081630
   0.47331171  0.47321164  0.09200518
   0.47384950  0.96043755  0.09231696
   0.47369259  0.09208880  0.96064478
   0.95536545  0.46958272  0.47059577
   0.08824035  0.46841679  0.46921371
   0.09297903  0.48276170  0.96010964
   0.96162308  0.48696113  0.09217004
   0.47235626  0.96099868  0.47235676
   0.47278725  0.09217876  0.47299161
   0.03843434  0.90582633  0.53281050
   0.90762146  0.03851593  0.53593626
   0.52617824  0.52621912  0.90699698
   0.52661679  0.52672375  0.03825766
   0.52588451  0.03840995  0.52667798
   0.52545401  0.90715531  0.52608633
   0.03937228  0.53084528  0.90721901
   0.90788043  0.53455975  0.03927875
   0.90311904  0.52310314  0.52416048
   0.03629781  0.52172162  0.52259561
   0.52696925  0.03867221  0.90721635
   0.52717045  0.90698149  0.03893174
   0.11406484  0.10657481  0.40874202
   0.05469282  0.05125057  0.46286779
   0.38909644  0.38767147  0.11179213
   0.44621230  0.44569738  0.05366708
   0.38881257  0.11090068  0.11116725
   0.44666695  0.05335452  0.05356404
   0.10809660  0.38406903  0.38469454
   0.04848141  0.44177201  0.44261749
   0.11370229  0.40625827  0.10875612
   0.05460140  0.46069098  0.05297572
   0.38884981  0.11196897  0.38725524
   0.44579849  0.05382831  0.44539358
   0.88636862  0.89012877  0.61118651
   0.94537273  0.94547352  0.55881241
   0.61116362  0.61069239  0.88763747
   0.55350396  0.55351804  0.94536432
   0.61009497  0.88793032  0.61076505
   0.55263831  0.94554519  0.55347363
   0.88860120  0.60993478  0.88954604
   0.94631362  0.55718966  0.94635417
   0.88747768  0.60715647  0.60783739
   0.94312601  0.54962167  0.55063505
   0.61095142  0.88831190  0.88854489
   0.55401957  0.94571574  0.94599187
   0.17755686  0.18914962  0.05706673
   0.24640912  0.25172659  0.25214621
   0.75384759  0.74852186  0.74689650
   0.07879253  0.18991710  0.39956217
   0.19639461  0.06653298  0.37548810
   0.36779583  0.36364824  0.07315422
   0.36655282  0.36690220  0.19566980
   0.36580265  0.07121423  0.19508148
   0.36763100  0.19484066  0.07154680
   0.07337154  0.35885868  0.36009928
   0.19125335  0.36508305  0.36487501
   0.19624568  0.37426489  0.06844564
   0.07784796  0.39582188  0.19224223
   0.36742780  0.07336723  0.36332875
   0.36662086  0.19582629  0.36635479
   0.92280191  0.80528958  0.63216673
   0.80237389  0.93110182  0.63264271
   0.63375494  0.63252248  0.80359162
   0.63356870  0.63330137  0.92676332
   0.63186356  0.92720066  0.63379410
   0.63312838  0.80386697  0.63223919
   0.92741878  0.62913229  0.80496304
   0.80451246  0.63328596  0.92882811
   0.80313235  0.63157874  0.63063111
   0.92832020  0.62867228  0.62995637
   0.63265547  0.92770002  0.80449305
   0.63357550  0.80416270  0.92780901
   0.13214588  0.22571344  0.23112611
 
 position of ions in cartesian coordinates  (Angst):
   9.15105000  3.47807000  4.40221000
   9.16902000  5.30470000  1.82215000
  10.80368000  6.23812000  4.41008000
  27.62284000 17.79604000 10.61163000
  26.01659000 14.99781000 10.59991000
  27.63322000 15.93564000 13.22499000
   7.38402000  6.04524000  4.31129000
  29.21651000 14.92229000 10.58059000
  23.01828000  5.10081000  7.08106000
  15.86960000 17.27297000  6.97614000
  21.06056000 12.14169000 14.01975000
  14.00172000  8.08029000  2.46954000
  18.43275000 15.72962000  2.47451000
  18.42782000  7.56728000 14.01113000
  25.31069000  9.55002000  6.76761000
  11.19600000  9.49718000  6.72570000
  15.87702000 12.30122000 13.99795000
  23.00533000  8.35349000  2.47100000
  21.04941000 17.26434000  6.77632000
  13.99247000  5.02004000  6.79337000
  14.00675000 16.22383000  8.27965000
  21.13878000  4.04758000  8.36087000
  22.82493000 13.16877000 12.55836000
  15.76866000  9.10541000  1.01158000
  15.75589000  3.98641000  8.25080000
  22.81196000 16.22826000  8.23555000
  14.02382000 13.18728000 12.56300000
  21.13667000  9.21729000  1.03881000
  25.35687000 11.59630000  8.21556000
  11.24600000 11.53861000  8.17024000
  18.42002000  5.51893000 12.56120000
  18.42701000 13.68001000  1.02667000
   5.90506000  3.80910000  1.76921000
   4.59270000  2.81074000  1.07289000
   6.27944000  2.58985000  0.51139000
   5.38264000  4.07734000  0.08029000
  23.05058000  4.04615000  7.35227000
  15.01246000 17.86352000  7.29624000
  21.92516000 12.64261000 14.45331000
  13.92563000  8.03773000  1.38401000
  18.43157000 15.81206000  1.38870000
  18.42845000  6.57091000 14.45073000
  26.25766000  9.99047000  7.07905000
  10.27117000  9.96453000  7.05826000
  15.01768000 12.80044000 14.44268000
  23.04332000  8.25795000  1.38649000
  21.91394000 17.83934000  7.10554000
  13.91553000  3.98250000  7.11509000
  13.97453000 17.28024000  8.01493000
  22.00603000  3.46071000  8.06195000
  22.90345000 13.21164000 13.64372000
  14.90476000  8.60596000  0.57550000
  14.89224000  3.40985000  7.92268000
  22.89037000 17.26573000  7.91378000
  13.98650000 13.28662000 13.64706000
  22.00516000  8.73639000  0.59086000
  26.28338000 11.12875000  7.88481000
  10.29881000 11.09840000  7.86127000
  18.42391000  5.43501000 13.64702000
  18.42788000 14.67576000  0.58564000
   6.85203000  3.87094000  6.14860000
   5.74799000  3.27581000  6.96280000
  11.76893000  6.77820000  1.68166000
  12.81947000  7.39519000  0.80730000
   9.20558000  2.35958000  1.67226000
   9.20873000  1.13563000  0.80575000
   9.07943000  8.17007000  5.78686000
   9.04826000  9.39822000  6.65818000
   6.84258000  7.05859000  1.63599000
   5.74216000  7.63071000  0.79690000
  11.76217000  3.84288000  5.82538000
  12.81052000  3.22413000  6.69994000
  30.16225000 17.44606000  9.19392000
  31.27586000 18.05082000  8.40607000
  25.06843000 14.45642000 13.35250000
  24.01206000 13.85090000 14.22087000
  25.05214000 17.40875000  9.18758000
  23.99740000 18.02361000  8.32576000
  30.18642000 14.45447000 13.38121000
  31.28632000 13.91473000 14.23576000
  27.54223000 12.91404000  9.14354000
  27.50857000 11.69240000  8.28306000
  27.63308000 18.89008000 13.36615000
  27.64416000 20.11093000 14.23031000
   5.53925000  3.32056000  0.85844000
   9.18284000  5.35488000  3.79297000
  27.66827000 15.90775000 11.23537000
   6.88662000  5.15174000  6.01051000
   7.69172000  3.05555000  5.64837000
  10.79895000  6.18976000  1.10044000
  11.93590000  6.89233000  2.94341000
   9.18985000  2.17212000  2.93456000
   9.22436000  3.48825000  1.07626000
   7.98087000  7.63727000  5.41688000
  10.25241000  7.76193000  5.48872000
   7.69535000  6.33412000  1.02961000
   6.85619000  7.33548000  2.89185000
  10.79118000  3.10000000  5.46546000
  11.93354000  5.06965000  5.51098000
  30.24405000 16.20405000  9.50952000
  29.19170000 18.21365000  9.51668000
  24.91057000 14.35832000 12.08822000
  26.05020000 15.02489000 13.94106000
  26.02740000 18.15753000  9.53400000
  24.89897000 16.18174000  9.51061000
  30.29804000 14.31152000 12.10885000
  29.21602000 15.03561000 13.97212000
  26.42493000 13.42470000  9.48642000
  28.69650000 13.37475000  9.47627000
  27.62075000 19.07205000 12.10178000
  27.63564000 17.75618000 13.95679000
   6.64562000  4.82826000  3.47677000
 


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


 k-point  1 :   0.2500 0.2500 0.2500  plane waves:  118921
 k-point  2 :  -0.2500 0.2500 0.2500  plane waves:  118963
 k-point  3 :   0.2500-0.2500 0.2500  plane waves:  118947
 k-point  4 :  -0.2500-0.2500 0.2500  plane waves:  118947

 maximum and minimum number of plane-waves per node :     11932    11859

 maximum number of plane-waves:    118963
 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   286958. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      55643. kBytes
   fftplans  :      15965. kBytes
   grid      :      46623. kBytes
   one-center:        373. kBytes
   wavefun   :     138354. kBytes
 
     INWAV:  cpu time   13.9337: real time   13.9416
 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          752 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.108
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0054: real time    0.0054


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


    POTLOK:  cpu time    0.6493: real time    0.6496
    SETDIJ:  cpu time    0.0281: real time    0.0282
    TRIAL :  cpu time   20.0869: real time   20.0933
    CORREC:  cpu time    6.8758: real time    6.8800
    CHARGE:  cpu time    1.9550: real time    1.9557
    --------------------------------------------
      LOOP:  cpu time   29.6365: real time   29.6483

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7615295E+03  (-0.1014559E-02)
 number of electron     473.9999998 magnetization       8.0000003
 augmentation part       79.5649958 magnetization       5.3563827

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.83083290
  Ewald energy   TEWEN  =     32622.56342461
  -Hartree energ DENC   =    -59845.88162078
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1868.19331001
  PAW double counting   =     44854.87781661   -46034.63420557
  entropy T*S    EENTRO =        -0.00023286
  eigenvalues    EBANDS =     -5427.69027243
  atomic energy  EATOM  =     30915.21151912
  ---------------------------------------------------
  free energy    TOTEN  =      -761.52950141 eV

  energy without entropy =     -761.52926855  energy(sigma->0) =     -761.52938498


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




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


    POTLOK:  cpu time    0.6396: real time    0.6399
    SETDIJ:  cpu time    0.0259: real time    0.0259
    TRIAL :  cpu time   20.0484: real time   20.0536
    CORREC:  cpu time    6.8437: real time    6.8454
    CHARGE:  cpu time    1.9533: real time    1.9538
    --------------------------------------------
      LOOP:  cpu time   29.5120: real time   29.5195

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3706203E-03  (-0.2121900E-03)
 number of electron     473.9999998 magnetization       8.0000003
 augmentation part       79.5650215 magnetization       5.3563547

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.83083290
  Ewald energy   TEWEN  =     32622.56342461
  -Hartree energ DENC   =    -59845.24711989
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1868.19303380
  PAW double counting   =     44854.67783186   -46034.42713127
  entropy T*S    EENTRO =        -0.00024320
  eigenvalues    EBANDS =     -5428.33128905
  atomic energy  EATOM  =     30915.21151912
  ---------------------------------------------------
  free energy    TOTEN  =      -761.52913079 eV

  energy without entropy =     -761.52888759  energy(sigma->0) =     -761.52900919


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




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


    POTLOK:  cpu time    0.6409: real time    0.6412
    SETDIJ:  cpu time    0.0252: real time    0.0252
    TRIAL :  cpu time   20.0696: real time   20.0748
    CORREC:  cpu time    6.8333: real time    6.8351
    CHARGE:  cpu time    1.9561: real time    1.9567
    --------------------------------------------
      LOOP:  cpu time   29.5259: real time   29.5337

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3688888E-03  (-0.1492157E-03)
 number of electron     473.9999998 magnetization       8.0000003
 augmentation part       79.5650467 magnetization       5.3563273

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.83083290
  Ewald energy   TEWEN  =     32622.56342461
  -Hartree energ DENC   =    -59845.34758705
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1868.19305559
  PAW double counting   =     44854.70758335   -46034.45792249
  entropy T*S    EENTRO =        -0.00025324
  eigenvalues    EBANDS =     -5428.23016249
  atomic energy  EATOM  =     30915.21151912
  ---------------------------------------------------
  free energy    TOTEN  =      -761.52949968 eV

  energy without entropy =     -761.52924643  energy(sigma->0) =     -761.52937305


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




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


    POTLOK:  cpu time    0.6409: real time    0.6411
    SETDIJ:  cpu time    0.0251: real time    0.0251
    TRIAL :  cpu time   20.0516: real time   20.0567
    CORREC:  cpu time    6.8458: real time    6.8475
    CHARGE:  cpu time    1.9583: real time    1.9589
    --------------------------------------------
      LOOP:  cpu time   29.5224: real time   29.5299

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2451604E-03  (-0.8783798E-04)
 number of electron     473.9999998 magnetization       8.0000003
 augmentation part       79.5650699 magnetization       5.3563013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.83083290
  Ewald energy   TEWEN  =     32622.56342461
  -Hartree energ DENC   =    -59845.44537883
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1868.19308836
  PAW double counting   =     44854.73663688   -46034.48799959
  entropy T*S    EENTRO =        -0.00026246
  eigenvalues    EBANDS =     -5428.13161503
  atomic energy  EATOM  =     30915.21151912
  ---------------------------------------------------
  free energy    TOTEN  =      -761.52974484 eV

  energy without entropy =     -761.52948237  energy(sigma->0) =     -761.52961361


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




----------------------------------------- Iteration    1(   5)  ---------------------------------------


    POTLOK:  cpu time    0.6402: real time    0.6403
    SETDIJ:  cpu time    0.0253: real time    0.0253
    TRIAL :  cpu time   20.0698: real time   20.0748
    CORREC:  cpu time    6.8420: real time    6.8435
    CHARGE:  cpu time    1.9541: real time    1.9548
    --------------------------------------------
      LOOP:  cpu time   29.5319: real time   29.5393

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1284273E-03  (-0.2306356E-04)
 number of electron     473.9999998 magnetization       8.0000003
 augmentation part       79.5650824 magnetization       5.3562859

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.83083290
  Ewald energy   TEWEN  =     32622.56342461
  -Hartree energ DENC   =    -59845.53681867
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1868.19312959
  PAW double counting   =     44854.76366874   -46034.51598991
  entropy T*S    EENTRO =        -0.00026748
  eigenvalues    EBANDS =     -5428.03937717
  atomic energy  EATOM  =     30915.21151912
  ---------------------------------------------------
  free energy    TOTEN  =      -761.52987326 eV

  energy without entropy =     -761.52960578  energy(sigma->0) =     -761.52973952


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




----------------------------------------- Iteration    1(   6)  ---------------------------------------


    POTLOK:  cpu time    0.6402: real time    0.6402
    SETDIJ:  cpu time    0.0256: real time    0.0256
    TRIAL :  cpu time   20.0918: real time   20.0973
    CORREC:  cpu time    6.8445: real time    6.8463
    CHARGE:  cpu time    1.9627: real time    1.9631
    --------------------------------------------
      LOOP:  cpu time   29.5655: real time   29.5731

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3004987E-04  (-0.2858107E-05)
 number of electron     473.9999998 magnetization       8.0000003
 augmentation part       79.5650854 magnetization       5.3562792

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.83083290
  Ewald energy   TEWEN  =     32622.56342461
  -Hartree energ DENC   =    -59845.58971223
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1868.19315871
  PAW double counting   =     44854.77892073   -46034.53178354
  entropy T*S    EENTRO =        -0.00026882
  eigenvalues    EBANDS =     -5427.98599612
  atomic energy  EATOM  =     30915.21151912
  ---------------------------------------------------
  free energy    TOTEN  =      -761.52990331 eV

  energy without entropy =     -761.52963449  energy(sigma->0) =     -761.52976890


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




----------------------------------------- Iteration    1(   7)  ---------------------------------------


    POTLOK:  cpu time    0.6400: real time    0.6402
    SETDIJ:  cpu time    0.0250: real time    0.0250
    TRIAL :  cpu time   20.0708: real time   20.0758
    CORREC:  cpu time    6.8662: real time    6.8681
    CHARGE:  cpu time    1.9613: real time    1.9619
    --------------------------------------------
      LOOP:  cpu time   29.5640: real time   29.5716

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3075846E-05  (-0.1221530E-05)
 number of electron     473.9999998 magnetization       8.0000003
 augmentation part       79.5650637 magnetization       5.3562701

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.83083290
  Ewald energy   TEWEN  =     32622.56342461
  -Hartree energ DENC   =    -59845.61071940
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1868.19317328
  PAW double counting   =     44854.78409584   -46034.53713885
  entropy T*S    EENTRO =        -0.00026182
  eigenvalues    EBANDS =     -5427.96482507
  atomic energy  EATOM  =     30915.21151912
  ---------------------------------------------------
  free energy    TOTEN  =      -761.52990639 eV

  energy without entropy =     -761.52964457  energy(sigma->0) =     -761.52977548


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




----------------------------------------- Iteration    1(   8)  ---------------------------------------


    POTLOK:  cpu time    0.6409: real time    0.6411
    SETDIJ:  cpu time    0.0251: real time    0.0251
    TRIAL :  cpu time   20.0729: real time   20.0785
    CORREC:  cpu time    6.8491: real time    6.8509
    CHARGE:  cpu time    1.9663: real time    1.9668
    --------------------------------------------
      LOOP:  cpu time   29.5550: real time   29.5631

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1269931E-05  (-0.5008611E-05)
 number of electron     473.9999998 magnetization       8.0000003
 augmentation part       79.5649451 magnetization       5.3562425

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.83083290
  Ewald energy   TEWEN  =     32622.56342461
  -Hartree energ DENC   =    -59845.61919968
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1868.19320223
  PAW double counting   =     44854.77635124   -46034.52906746
  entropy T*S    EENTRO =        -0.00022273
  eigenvalues    EBANDS =     -5427.95670879
  atomic energy  EATOM  =     30915.21151912
  ---------------------------------------------------
  free energy    TOTEN  =      -761.52990766 eV

  energy without entropy =     -761.52968493  energy(sigma->0) =     -761.52979630


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




----------------------------------------- Iteration    1(   9)  ---------------------------------------


    POTLOK:  cpu time    0.6432: real time    0.6434
    SETDIJ:  cpu time    0.0253: real time    0.0253
    TRIAL :  cpu time   20.0989: real time   20.1037
    CORREC:  cpu time    6.8503: real time    6.8522
    CHARGE:  cpu time    1.9703: real time    1.9707
    --------------------------------------------
      LOOP:  cpu time   29.5885: real time   29.5959

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6399350E-05  (-0.1618631E-04)
 number of electron     473.9999998 magnetization       8.0000003
 augmentation part       79.5646547 magnetization       5.3561875

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.83083290
  Ewald energy   TEWEN  =     32622.56342461
  -Hartree energ DENC   =    -59845.60328877
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1868.19331593
  PAW double counting   =     44854.72123935   -46034.47179323
  entropy T*S    EENTRO =        -0.00013331
  eigenvalues    EBANDS =     -5427.97494124
  atomic energy  EATOM  =     30915.21151912
  ---------------------------------------------------
  free energy    TOTEN  =      -761.52991406 eV

  energy without entropy =     -761.52978075  energy(sigma->0) =     -761.52984740


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




----------------------------------------- Iteration    1(  10)  ---------------------------------------


    POTLOK:  cpu time    0.6413: real time    0.6413
    SETDIJ:  cpu time    0.0256: real time    0.0256
    TRIAL :  cpu time   20.0648: real time   20.0697
    CORREC:  cpu time    6.8550: real time    6.8567
    CHARGE:  cpu time    1.9647: real time    1.9653
    --------------------------------------------
      LOOP:  cpu time   29.5521: real time   29.5592

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3657024E-05  (-0.4795553E-06)
 number of electron     473.9999998 magnetization       8.0000003
 augmentation part       79.5646565 magnetization       5.3561878

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.83083290
  Ewald energy   TEWEN  =     32622.56342461
  -Hartree energ DENC   =    -59845.51044586
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1868.19361564
  PAW double counting   =     44854.56870779   -46034.31364802
  entropy T*S    EENTRO =        -0.00012863
  eigenvalues    EBANDS =     -5428.07379058
  atomic energy  EATOM  =     30915.21151912
  ---------------------------------------------------
  free energy    TOTEN  =      -761.52991772 eV

  energy without entropy =     -761.52978908  energy(sigma->0) =     -761.52985340


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




----------------------------------------- Iteration    1(  11)  ---------------------------------------


    POTLOK:  cpu time    0.6413: real time    0.6415
    SETDIJ:  cpu time    0.0252: real time    0.0252
    TRIAL :  cpu time   20.0656: real time   20.0708
    CORREC:  cpu time    6.8559: real time    6.8579
    CHARGE:  cpu time    1.9662: real time    1.9667
    --------------------------------------------
      LOOP:  cpu time   29.5549: real time   29.5628

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5977126E-06  (-0.7694555E-06)
 number of electron     473.9999998 magnetization       8.0000003
 augmentation part       79.5646913 magnetization       5.3561990

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.83083290
  Ewald energy   TEWEN  =     32622.56342461
  -Hartree energ DENC   =    -59845.51730401
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1868.19365137
  PAW double counting   =     44854.56732485   -46034.31237954
  entropy T*S    EENTRO =        -0.00012541
  eigenvalues    EBANDS =     -5428.06685897
  atomic energy  EATOM  =     30915.21151912
  ---------------------------------------------------
  free energy    TOTEN  =      -761.52991831 eV

  energy without entropy =     -761.52979290  energy(sigma->0) =     -761.52985561


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


  average scaling for gradient   0.9550


 average (electrostatic) potential at core
  the test charge radii are     0.9521  1.0103  0.5201  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -41.5508       2 -41.5655       3 -41.5101       4 -41.9021       5 -41.9511
       6 -41.9423       7 -53.9735       8 -53.4730       9 -40.9120      10 -40.8686
      11 -40.8690      12 -40.8651      13 -40.8421      14 -40.8419      15 -40.9340
      16 -40.8389      17 -40.9005      18 -40.9436      19 -40.8574      20 -40.8523
      21 -40.9730      22 -40.9094      23 -40.9182      24 -40.9134      25 -40.8969
      26 -40.9072      27 -40.9918      28 -40.9653      29 -40.9626      30 -40.9693
      31 -40.8903      32 -40.8941      33 -39.3768      34 -39.5996      35 -39.6212
      36 -39.6111      37 -57.8033      38 -57.7774      39 -57.7667      40 -57.7615
      41 -57.7411      42 -57.7422      43 -57.8310      44 -57.7579      45 -57.8110
      46 -57.8421      47 -57.7533      48 -57.7460      49 -57.8305      50 -57.8039
      51 -57.7980      52 -57.7936      53 -57.7763      54 -57.7843      55 -57.8613
      56 -57.8617      57 -57.8607      58 -57.8330      59 -57.7722      60 -57.7725
      61 -60.6092      62 -58.0976      63 -60.6058      64 -58.0678      65 -60.6064
      66 -58.0496      67 -60.6147      68 -58.1110      69 -60.6426      70 -58.1413
      71 -60.5919      72 -58.0510      73 -60.8186      74 -58.1614      75 -60.8286
      76 -58.1194      77 -60.8097      78 -58.0999      79 -60.9130      80 -58.2002
      81 -60.9237      82 -58.1866      83 -60.8032      84 -58.0975      85 -55.9292
      86 -78.7442      87 -79.2413      88 -79.4170      89 -79.3778      90 -79.2950
      91 -79.3333      92 -79.3332      93 -79.3328      94 -79.3288      95 -79.2887
      96 -79.4040      97 -79.4255      98 -79.2795      99 -79.3216     100 -79.7498
     101 -79.5547     102 -79.5791     103 -79.5768     104 -79.5566     105 -79.5635
     106 -79.7374     107 -79.6504     108 -79.6689     109 -79.7359     110 -79.5503
     111 -79.5533     112 -78.4403
 
 
 
 E-fermi :  -2.9235     XC(G=0):  -3.0962     alpha+bet : -1.9683


 spin component 1

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -26.1245      1.00000
      2     -26.1035      1.00000
      3     -26.0573      1.00000
      4     -26.0110      1.00000
      5     -25.9858      1.00000
      6     -25.9738      1.00000
      7     -25.8467      1.00000
      8     -25.8038      1.00000
      9     -25.7769      1.00000
     10     -25.7595      1.00000
     11     -25.7423      1.00000
     12     -25.7275      1.00000
     13     -23.9033      1.00000
     14     -23.8847      1.00000
     15     -23.8307      1.00000
     16     -23.7961      1.00000
     17     -23.7769      1.00000
     18     -23.7490      1.00000
     19     -23.6380      1.00000
     20     -23.5990      1.00000
     21     -23.5747      1.00000
     22     -23.5617      1.00000
     23     -23.5290      1.00000
     24     -23.5143      1.00000
     25     -22.3649      1.00000
     26     -21.9301      1.00000
     27     -21.0788      1.00000
     28     -20.3891      1.00000
     29     -20.3592      1.00000
     30     -20.3427      1.00000
     31     -20.3327      1.00000
     32     -20.3219      1.00000
     33     -20.3086      1.00000
     34     -18.0813      1.00000
     35     -18.0454      1.00000
     36     -18.0400      1.00000
     37     -18.0108      1.00000
     38     -17.9962      1.00000
     39     -17.9885      1.00000
     40     -17.4715      1.00000
     41     -17.4407      1.00000
     42     -17.4276      1.00000
     43     -17.4165      1.00000
     44     -17.4062      1.00000
     45     -17.3912      1.00000
     46     -15.4101      1.00000
     47     -15.3587      1.00000
     48     -15.3442      1.00000
     49     -15.3155      1.00000
     50     -15.2831      1.00000
     51     -15.2786      1.00000
     52     -14.9191      1.00000
     53     -13.9672      1.00000
     54     -13.9413      1.00000
     55     -13.9234      1.00000
     56     -13.9123      1.00000
     57     -13.8996      1.00000
     58     -13.8872      1.00000
     59     -13.5603      1.00000
     60     -13.4316      1.00000
     61     -13.3897      1.00000
     62     -13.3768      1.00000
     63     -13.2932      1.00000
     64     -13.2909      1.00000
     65     -12.6960      1.00000
     66     -12.6355      1.00000
     67     -12.6161      1.00000
     68     -12.6091      1.00000
     69     -12.5674      1.00000
     70     -12.5646      1.00000
     71     -11.8918      1.00000
     72     -11.8644      1.00000
     73     -11.8505      1.00000
     74     -11.7932      1.00000
     75     -11.7458      1.00000
     76     -11.7338      1.00000
     77     -11.7184      1.00000
     78     -11.6686      1.00000
     79     -11.6510      1.00000
     80     -11.6472      1.00000
     81     -11.6358      1.00000
     82     -11.6049      1.00000
     83     -11.4408      1.00000
     84     -11.4306      1.00000
     85     -11.4161      1.00000
     86     -11.2497      1.00000
     87     -11.1410      1.00000
     88     -11.1258      1.00000
     89     -10.8449      1.00000
     90     -10.8146      1.00000
     91     -10.7695      1.00000
     92     -10.7506      1.00000
     93     -10.7430      1.00000
     94     -10.7236      1.00000
     95     -10.2757      1.00000
     96     -10.2605      1.00000
     97     -10.2428      1.00000
     98     -10.2310      1.00000
     99     -10.2075      1.00000
    100     -10.1351      1.00000
    101     -10.0502      1.00000
    102     -10.0461      1.00000
    103     -10.0159      1.00000
    104     -10.0022      1.00000
    105      -9.9778      1.00000
    106      -9.9568      1.00000
    107      -9.9249      1.00000
    108      -9.9248      1.00000
    109      -9.8808      1.00000
    110      -9.8365      1.00000
    111      -9.8197      1.00000
    112      -9.7963      1.00000
    113      -9.7826      1.00000
    114      -9.7773      1.00000
    115      -9.7572      1.00000
    116      -9.7503      1.00000
    117      -9.7424      1.00000
    118      -9.7382      1.00000
    119      -9.7290      1.00000
    120      -9.7223      1.00000
    121      -9.7164      1.00000
    122      -9.6549      1.00000
    123      -9.6217      1.00000
    124      -9.5233      1.00000
    125      -9.4911      1.00000
    126      -9.4771      1.00000
    127      -9.3194      1.00000
    128      -9.3127      1.00000
    129      -9.2985      1.00000
    130      -9.2900      1.00000
    131      -9.1798      1.00000
    132      -9.1520      1.00000
    133      -9.1493      1.00000
    134      -9.1263      1.00000
    135      -9.1246      1.00000
    136      -9.1163      1.00000
    137      -9.0991      1.00000
    138      -9.0966      1.00000
    139      -9.0225      1.00000
    140      -8.9750      1.00000
    141      -8.9728      1.00000
    142      -8.9340      1.00000
    143      -8.9256      1.00000
    144      -8.9163      1.00000
    145      -8.9060      1.00000
    146      -8.7178      1.00000
    147      -8.6370      1.00000
    148      -8.6175      1.00000
    149      -8.6112      1.00000
    150      -8.6046      1.00000
    151      -8.5473      1.00000
    152      -8.5139      1.00000
    153      -8.4417      1.00000
    154      -8.3808      1.00000
    155      -8.3870      1.00000
    156      -8.3256      1.00000
    157      -8.2933      1.00000
    158      -8.2833      1.00000
    159      -8.2385      1.00000
    160      -8.2171      1.00000
    161      -8.1110      1.00000
    162      -8.0667      1.00000
    163      -8.0592      1.00000
    164      -7.9704      1.00000
    165      -7.9527      1.00000
    166      -7.9187      1.00000
    167      -7.8840      1.00000
    168      -7.8374      1.00000
    169      -7.8244      1.00000
    170      -7.8019      1.00000
    171      -7.7822      1.00000
    172      -7.7169      1.00000
    173      -7.5896      1.00000
    174      -7.4976      1.00000
    175      -7.3760      1.00000
    176      -7.3691      1.00000
    177      -7.3259      1.00000
    178      -7.3079      1.00000
    179      -7.2944      1.00000
    180      -7.2363      1.00000
    181      -7.1142      1.00000
    182      -7.0942      1.00000
    183      -7.0792      1.00000
    184      -7.0477      1.00000
    185      -7.0300      1.00000
    186      -7.0235      1.00000
    187      -7.0038      1.00000
    188      -6.9304      1.00000
    189      -6.8159      1.00000
    190      -6.7971      1.00000
    191      -6.7155      1.00000
    192      -6.6114      1.00000
    193      -6.5857      1.00000
    194      -6.4814      1.00000
    195      -6.4771      1.00000
    196      -6.4630      1.00000
    197      -6.4207      1.00000
    198      -6.4250      1.00000
    199      -6.3668      1.00000
    200      -6.2740      1.00000
    201      -6.2307      1.00000
    202      -6.1286      1.00000
    203      -6.1296      1.00000
    204      -6.0601      1.00000
    205      -5.9657      1.00000
    206      -5.9113      1.00000
    207      -5.8959      1.00000
    208      -5.8595      1.00000
    209      -5.7901      1.00000
    210      -5.7595      1.00000
    211      -5.7511      1.00000
    212      -5.7211      1.00000
    213      -5.7048      1.00000
    214      -5.6576      1.00000
    215      -5.6362      1.00000
    216      -5.5882      1.00000
    217      -5.5338      1.00000
    218      -5.5104      1.00000
    219      -5.4919      1.00000
    220      -5.4606      1.00000
    221      -5.4362      1.00000
    222      -5.3926      1.00000
    223      -5.3852      1.00000
    224      -5.3711      1.00000
    225      -5.3678      1.00000
    226      -5.3631      1.00000
    227      -5.3423      1.00000
    228      -5.3232      1.00000
    229      -5.3025      1.00000
    230      -5.3002      1.00000
    231      -5.2895      1.00000
    232      -5.2759      1.00000
    233      -5.1104      1.00000
    234      -5.1067      1.00000
    235      -4.9848      1.00000
    236      -4.9339      1.00000
    237      -4.8678      1.00000
    238      -4.5971      1.00000
    239      -4.5131      1.00000
    240      -4.3780      1.00000
    241      -4.0425      1.00000
    242      -2.4704      0.00000
    243      -1.7003      0.00000
    244      -1.6731      0.00000
    245      -1.6644      0.00000
    246      -1.6383      0.00000
    247      -1.5734      0.00000
    248      -1.5538      0.00000
    249      -0.4347      0.00000
    250      -0.1985      0.00000
    251      -0.1816      0.00000
    252      -0.1529      0.00000
    253      -0.1461      0.00000
    254      -0.1306      0.00000
    255      -0.1183      0.00000
    256       0.0203      0.00000
    257       0.0513      0.00000
    258       0.0665      0.00000
    259       0.1808      0.00000
    260       0.2619      0.00000
    261       0.2706      0.00000
    262       0.2840      0.00000
    263       0.7451      0.00000
    264       0.8463      0.00000
    265       0.8939      0.00000
    266       0.9312      0.00000
    267       1.0911      0.00000
    268       1.1259      0.00000
    269       1.1797      0.00000
    270       1.3626      0.00000
    271       1.3815      0.00000
    272       1.3956      0.00000
    273       1.5143      0.00000
    274       1.5587      0.00000
    275       1.5879      0.00000
    276       1.6288      0.00000
    277       1.7044      0.00000
    278       1.7102      0.00000
    279       1.7439      0.00000
    280       1.8064      0.00000
    281       1.8456      0.00000
    282       1.8600      0.00000
    283       1.8949      0.00000
    284       1.9626      0.00000
    285       1.9711      0.00000
    286       2.0137      0.00000
    287       2.0290      0.00000
    288       2.0630      0.00000
    289       2.0693      0.00000
    290       2.1714      0.00000
    291       2.1940      0.00000
    292       2.2004      0.00000
    293       2.2145      0.00000
    294       2.3187      0.00000
    295       2.3642      0.00000
    296       2.3894      0.00000
    297       2.4536      0.00000
    298       2.4818      0.00000
    299       2.5341      0.00000
    300       2.5793      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -26.1245      1.00000
      2     -26.1035      1.00000
      3     -26.0573      1.00000
      4     -26.0110      1.00000
      5     -25.9858      1.00000
      6     -25.9738      1.00000
      7     -25.8467      1.00000
      8     -25.8038      1.00000
      9     -25.7769      1.00000
     10     -25.7595      1.00000
     11     -25.7423      1.00000
     12     -25.7275      1.00000
     13     -23.9033      1.00000
     14     -23.8847      1.00000
     15     -23.8307      1.00000
     16     -23.7961      1.00000
     17     -23.7769      1.00000
     18     -23.7490      1.00000
     19     -23.6380      1.00000
     20     -23.5990      1.00000
     21     -23.5747      1.00000
     22     -23.5617      1.00000
     23     -23.5290      1.00000
     24     -23.5143      1.00000
     25     -22.3649      1.00000
     26     -21.9301      1.00000
     27     -21.0788      1.00000
     28     -20.3891      1.00000
     29     -20.3591      1.00000
     30     -20.3427      1.00000
     31     -20.3327      1.00000
     32     -20.3219      1.00000
     33     -20.3086      1.00000
     34     -18.0811      1.00000
     35     -18.0444      1.00000
     36     -18.0398      1.00000
     37     -18.0118      1.00000
     38     -17.9965      1.00000
     39     -17.9889      1.00000
     40     -17.4715      1.00000
     41     -17.4407      1.00000
     42     -17.4276      1.00000
     43     -17.4165      1.00000
     44     -17.4062      1.00000
     45     -17.3912      1.00000
     46     -15.3981      1.00000
     47     -15.3514      1.00000
     48     -15.3413      1.00000
     49     -15.3299      1.00000
     50     -15.2897      1.00000
     51     -15.2818      1.00000
     52     -14.9191      1.00000
     53     -13.9677      1.00000
     54     -13.9408      1.00000
     55     -13.9230      1.00000
     56     -13.9139      1.00000
     57     -13.9007      1.00000
     58     -13.8881      1.00000
     59     -13.5038      1.00000
     60     -13.4502      1.00000
     61     -13.3899      1.00000
     62     -13.3737      1.00000
     63     -13.3371      1.00000
     64     -13.2933      1.00000
     65     -12.6734      1.00000
     66     -12.6288      1.00000
     67     -12.6263      1.00000
     68     -12.6086      1.00000
     69     -12.5753      1.00000
     70     -12.5665      1.00000
     71     -11.8965      1.00000
     72     -11.8640      1.00000
     73     -11.8565      1.00000
     74     -11.7871      1.00000
     75     -11.7425      1.00000
     76     -11.7292      1.00000
     77     -11.6968      1.00000
     78     -11.6755      1.00000
     79     -11.6686      1.00000
     80     -11.6475      1.00000
     81     -11.6359      1.00000
     82     -11.6102      1.00000
     83     -11.4457      1.00000
     84     -11.4282      1.00000
     85     -11.3995      1.00000
     86     -11.2514      1.00000
     87     -11.1445      1.00000
     88     -11.1288      1.00000
     89     -10.8447      1.00000
     90     -10.8144      1.00000
     91     -10.7695      1.00000
     92     -10.7501      1.00000
     93     -10.7427      1.00000
     94     -10.7234      1.00000
     95     -10.2768      1.00000
     96     -10.2610      1.00000
     97     -10.2431      1.00000
     98     -10.2304      1.00000
     99     -10.2076      1.00000
    100     -10.1367      1.00000
    101     -10.0526      1.00000
    102     -10.0464      1.00000
    103     -10.0167      1.00000
    104      -9.9990      1.00000
    105      -9.9786      1.00000
    106      -9.9603      1.00000
    107      -9.9271      1.00000
    108      -9.9254      1.00000
    109      -9.8746      1.00000
    110      -9.8326      1.00000
    111      -9.8179      1.00000
    112      -9.7970      1.00000
    113      -9.7828      1.00000
    114      -9.7801      1.00000
    115      -9.7585      1.00000
    116      -9.7522      1.00000
    117      -9.7474      1.00000
    118      -9.7351      1.00000
    119      -9.7254      1.00000
    120      -9.7202      1.00000
    121      -9.7146      1.00000
    122      -9.6515      1.00000
    123      -9.6093      1.00000
    124      -9.5325      1.00000
    125      -9.4989      1.00000
    126      -9.4894      1.00000
    127      -9.3224      1.00000
    128      -9.3120      1.00000
    129      -9.2996      1.00000
    130      -9.2879      1.00000
    131      -9.1785      1.00000
    132      -9.1497      1.00000
    133      -9.1482      1.00000
    134      -9.1252      1.00000
    135      -9.1234      1.00000
    136      -9.1155      1.00000
    137      -9.0987      1.00000
    138      -9.0944      1.00000
    139      -9.0352      1.00000
    140      -8.9701      1.00000
    141      -8.9442      1.00000
    142      -8.9367      1.00000
    143      -8.9289      1.00000
    144      -8.9168      1.00000
    145      -8.9063      1.00000
    146      -8.7053      1.00000
    147      -8.6338      1.00000
    148      -8.6234      1.00000
    149      -8.6068      1.00000
    150      -8.6008      1.00000
    151      -8.5458      1.00000
    152      -8.5065      1.00000
    153      -8.4705      1.00000
    154      -8.3962      1.00000
    155      -8.3892      1.00000
    156      -8.3743      1.00000
    157      -8.2961      1.00000
    158      -8.2745      1.00000
    159      -8.2410      1.00000
    160      -8.1775      1.00000
    161      -8.1117      1.00000
    162      -8.0591      1.00000
    163      -8.0584      1.00000
    164      -7.9621      1.00000
    165      -7.9423      1.00000
    166      -7.9082      1.00000
    167      -7.8756      1.00000
    168      -7.8543      1.00000
    169      -7.8217      1.00000
    170      -7.8034      1.00000
    171      -7.7785      1.00000
    172      -7.7335      1.00000
    173      -7.5894      1.00000
    174      -7.4993      1.00000
    175      -7.3760      1.00000
    176      -7.3693      1.00000
    177      -7.3281      1.00000
    178      -7.3103      1.00000
    179      -7.2976      1.00000
    180      -7.2360      1.00000
    181      -7.1123      1.00000
    182      -7.0952      1.00000
    183      -7.0790      1.00000
    184      -7.0468      1.00000
    185      -7.0276      1.00000
    186      -7.0218      1.00000
    187      -7.0000      1.00000
    188      -6.9317      1.00000
    189      -6.8169      1.00000
    190      -6.7977      1.00000
    191      -6.7157      1.00000
    192      -6.6119      1.00000
    193      -6.5851      1.00000
    194      -6.4812      1.00000
    195      -6.4732      1.00000
    196      -6.4673      1.00000
    197      -6.4190      1.00000
    198      -6.4263      1.00000
    199      -6.3670      1.00000
    200      -6.2739      1.00000
    201      -6.2309      1.00000
    202      -6.1292      1.00000
    203      -6.1290      1.00000
    204      -6.0603      1.00000
    205      -5.9624      1.00000
    206      -5.8982      1.00000
    207      -5.8959      1.00000
    208      -5.8723      1.00000
    209      -5.7852      1.00000
    210      -5.7528      1.00000
    211      -5.7500      1.00000
    212      -5.7295      1.00000
    213      -5.7062      1.00000
    214      -5.6577      1.00000
    215      -5.6389      1.00000
    216      -5.5989      1.00000
    217      -5.5372      1.00000
    218      -5.5078      1.00000
    219      -5.4939      1.00000
    220      -5.4669      1.00000
    221      -5.4401      1.00000
    222      -5.3927      1.00000
    223      -5.3817      1.00000
    224      -5.3706      1.00000
    225      -5.3641      1.00000
    226      -5.3560      1.00000
    227      -5.3412      1.00000
    228      -5.3217      1.00000
    229      -5.3021      1.00000
    230      -5.2996      1.00000
    231      -5.2894      1.00000
    232      -5.2745      1.00000
    233      -5.1066      1.00000
    234      -5.1095      1.00000
    235      -4.9861      1.00000
    236      -4.9333      1.00000
    237      -4.8679      1.00000
    238      -4.5971      1.00000
    239      -4.5130      1.00000
    240      -4.3780      1.00000
    241      -4.0426      1.00000
    242      -2.4706      0.00000
    243      -1.6869      0.00000
    244      -1.6745      0.00000
    245      -1.6573      0.00000
    246      -1.6139      0.00000
    247      -1.5964      0.00000
    248      -1.5809      0.00000
    249      -0.4312      0.00000
    250      -0.1985      0.00000
    251      -0.1805      0.00000
    252      -0.1522      0.00000
    253      -0.1464      0.00000
    254      -0.1307      0.00000
    255      -0.1199      0.00000
    256       0.0359      0.00000
    257       0.0901      0.00000
    258       0.1144      0.00000
    259       0.1657      0.00000
    260       0.2095      0.00000
    261       0.2515      0.00000
    262       0.2745      0.00000
    263       0.7332      0.00000
    264       0.7890      0.00000
    265       0.8454      0.00000
    266       0.9268      0.00000
    267       1.1303      0.00000
    268       1.1456      0.00000
    269       1.2366      0.00000
    270       1.2930      0.00000
    271       1.4205      0.00000
    272       1.4964      0.00000
    273       1.5521      0.00000
    274       1.5911      0.00000
    275       1.6080      0.00000
    276       1.6921      0.00000
    277       1.7123      0.00000
    278       1.7551      0.00000
    279       1.8051      0.00000
    280       1.8275      0.00000
    281       1.8593      0.00000
    282       1.8649      0.00000
    283       1.8926      0.00000
    284       1.9307      0.00000
    285       1.9414      0.00000
    286       1.9665      0.00000
    287       1.9868      0.00000
    288       2.0276      0.00000
    289       2.0639      0.00000
    290       2.0935      0.00000
    291       2.1020      0.00000
    292       2.1354      0.00000
    293       2.1974      0.00000
    294       2.2049      0.00000
    295       2.3142      0.00000
    296       2.3637      0.00000
    297       2.3781      0.00000
    298       2.4297      0.00000
    299       2.4764      0.00000
    300       2.4968      0.00000

 k-point     3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -26.1245      1.00000
      2     -26.1035      1.00000
      3     -26.0573      1.00000
      4     -26.0110      1.00000
      5     -25.9858      1.00000
      6     -25.9738      1.00000
      7     -25.8467      1.00000
      8     -25.8038      1.00000
      9     -25.7769      1.00000
     10     -25.7595      1.00000
     11     -25.7423      1.00000
     12     -25.7275      1.00000
     13     -23.9033      1.00000
     14     -23.8847      1.00000
     15     -23.8307      1.00000
     16     -23.7961      1.00000
     17     -23.7769      1.00000
     18     -23.7490      1.00000
     19     -23.6380      1.00000
     20     -23.5990      1.00000
     21     -23.5747      1.00000
     22     -23.5617      1.00000
     23     -23.5290      1.00000
     24     -23.5143      1.00000
     25     -22.3649      1.00000
     26     -21.9301      1.00000
     27     -21.0788      1.00000
     28     -20.3891      1.00000
     29     -20.3591      1.00000
     30     -20.3427      1.00000
     31     -20.3326      1.00000
     32     -20.3220      1.00000
     33     -20.3086      1.00000
     34     -18.0809      1.00000
     35     -18.0451      1.00000
     36     -18.0402      1.00000
     37     -18.0097      1.00000
     38     -17.9981      1.00000
     39     -17.9884      1.00000
     40     -17.4715      1.00000
     41     -17.4407      1.00000
     42     -17.4276      1.00000
     43     -17.4165      1.00000
     44     -17.4062      1.00000
     45     -17.3912      1.00000
     46     -15.3935      1.00000
     47     -15.3681      1.00000
     48     -15.3398      1.00000
     49     -15.3146      1.00000
     50     -15.2974      1.00000
     51     -15.2785      1.00000
     52     -14.9191      1.00000
     53     -13.9673      1.00000
     54     -13.9415      1.00000
     55     -13.9238      1.00000
     56     -13.9118      1.00000
     57     -13.9018      1.00000
     58     -13.8879      1.00000
     59     -13.5066      1.00000
     60     -13.4555      1.00000
     61     -13.3883      1.00000
     62     -13.3705      1.00000
     63     -13.3350      1.00000
     64     -13.2913      1.00000
     65     -12.6759      1.00000
     66     -12.6329      1.00000
     67     -12.6223      1.00000
     68     -12.6063      1.00000
     69     -12.5783      1.00000
     70     -12.5645      1.00000
     71     -11.8977      1.00000
     72     -11.8668      1.00000
     73     -11.8527      1.00000
     74     -11.7749      1.00000
     75     -11.7456      1.00000
     76     -11.7298      1.00000
     77     -11.7150      1.00000
     78     -11.6687      1.00000
     79     -11.6610      1.00000
     80     -11.6494      1.00000
     81     -11.6446      1.00000
     82     -11.6097      1.00000
     83     -11.4578      1.00000
     84     -11.4078      1.00000
     85     -11.3941      1.00000
     86     -11.2576      1.00000
     87     -11.1481      1.00000
     88     -11.1269      1.00000
     89     -10.8427      1.00000
     90     -10.8218      1.00000
     91     -10.7698      1.00000
     92     -10.7491      1.00000
     93     -10.7423      1.00000
     94     -10.7193      1.00000
     95     -10.2764      1.00000
     96     -10.2614      1.00000
     97     -10.2430      1.00000
     98     -10.2303      1.00000
     99     -10.2112      1.00000
    100     -10.1267      1.00000
    101     -10.0612      1.00000
    102     -10.0284      1.00000
    103     -10.0186      1.00000
    104     -10.0115      1.00000
    105      -9.9812      1.00000
    106      -9.9585      1.00000
    107      -9.9377      1.00000
    108      -9.9217      1.00000
    109      -9.8707      1.00000
    110      -9.8361      1.00000
    111      -9.8112      1.00000
    112      -9.7961      1.00000
    113      -9.7887      1.00000
    114      -9.7810      1.00000
    115      -9.7584      1.00000
    116      -9.7521      1.00000
    117      -9.7431      1.00000
    118      -9.7366      1.00000
    119      -9.7251      1.00000
    120      -9.7225      1.00000
    121      -9.7102      1.00000
    122      -9.6476      1.00000
    123      -9.6177      1.00000
    124      -9.5351      1.00000
    125      -9.4941      1.00000
    126      -9.4819      1.00000
    127      -9.3233      1.00000
    128      -9.3215      1.00000
    129      -9.2989      1.00000
    130      -9.2845      1.00000
    131      -9.1776      1.00000
    132      -9.1504      1.00000
    133      -9.1473      1.00000
    134      -9.1299      1.00000
    135      -9.1224      1.00000
    136      -9.1153      1.00000
    137      -9.0975      1.00000
    138      -9.0970      1.00000
    139      -9.0195      1.00000
    140      -8.9736      1.00000
    141      -8.9487      1.00000
    142      -8.9360      1.00000
    143      -8.9269      1.00000
    144      -8.9155      1.00000
    145      -8.9092      1.00000
    146      -8.7292      1.00000
    147      -8.6347      1.00000
    148      -8.6204      1.00000
    149      -8.6076      1.00000
    150      -8.6008      1.00000
    151      -8.5266      1.00000
    152      -8.5064      1.00000
    153      -8.4720      1.00000
    154      -8.4001      1.00000
    155      -8.3873      1.00000
    156      -8.3615      1.00000
    157      -8.2971      1.00000
    158      -8.2663      1.00000
    159      -8.2436      1.00000
    160      -8.1964      1.00000
    161      -8.1072      1.00000
    162      -8.0683      1.00000
    163      -8.0456      1.00000
    164      -7.9962      1.00000
    165      -7.9270      1.00000
    166      -7.8933      1.00000
    167      -7.8635      1.00000
    168      -7.8457      1.00000
    169      -7.8227      1.00000
    170      -7.8131      1.00000
    171      -7.7778      1.00000
    172      -7.7285      1.00000
    173      -7.6225      1.00000
    174      -7.5053      1.00000
    175      -7.3749      1.00000
    176      -7.3693      1.00000
    177      -7.3273      1.00000
    178      -7.3020      1.00000
    179      -7.2748      1.00000
    180      -7.2264      1.00000
    181      -7.1188      1.00000
    182      -7.0906      1.00000
    183      -7.0788      1.00000
    184      -7.0529      1.00000
    185      -7.0377      1.00000
    186      -7.0249      1.00000
    187      -7.0044      1.00000
    188      -6.9301      1.00000
    189      -6.8148      1.00000
    190      -6.7960      1.00000
    191      -6.7167      1.00000
    192      -6.6102      1.00000
    193      -6.5863      1.00000
    194      -6.4809      1.00000
    195      -6.4745      1.00000
    196      -6.4663      1.00000
    197      -6.4194      1.00000
    198      -6.4260      1.00000
    199      -6.3667      1.00000
    200      -6.2744      1.00000
    201      -6.2298      1.00000
    202      -6.1313      1.00000
    203      -6.1271      1.00000
    204      -6.0608      1.00000
    205      -5.9647      1.00000
    206      -5.8959      1.00000
    207      -5.8955      1.00000
    208      -5.8714      1.00000
    209      -5.7803      1.00000
    210      -5.7649      1.00000
    211      -5.7488      1.00000
    212      -5.7290      1.00000
    213      -5.7069      1.00000
    214      -5.6588      1.00000
    215      -5.6323      1.00000
    216      -5.5966      1.00000
    217      -5.5346      1.00000
    218      -5.5152      1.00000
    219      -5.4861      1.00000
    220      -5.4532      1.00000
    221      -5.4338      1.00000
    222      -5.4181      1.00000
    223      -5.3867      1.00000
    224      -5.3695      1.00000
    225      -5.3618      1.00000
    226      -5.3538      1.00000
    227      -5.3419      1.00000
    228      -5.3229      1.00000
    229      -5.3019      1.00000
    230      -5.3000      1.00000
    231      -5.2889      1.00000
    232      -5.2757      1.00000
    233      -5.1075      1.00000
    234      -5.1089      1.00000
    235      -4.9854      1.00000
    236      -4.9361      1.00000
    237      -4.8631      1.00000
    238      -4.5972      1.00000
    239      -4.5131      1.00000
    240      -4.3778      1.00000
    241      -4.0427      1.00000
    242      -2.4708      0.00000
    243      -1.7035      0.00000
    244      -1.6731      0.00000
    245      -1.6463      0.00000
    246      -1.6220      0.00000
    247      -1.6054      0.00000
    248      -1.5573      0.00000
    249      -0.4317      0.00000
    250      -0.1981      0.00000
    251      -0.1812      0.00000
    252      -0.1535      0.00000
    253      -0.1444      0.00000
    254      -0.1319      0.00000
    255      -0.1195      0.00000
    256       0.0304      0.00000
    257       0.0900      0.00000
    258       0.1259      0.00000
    259       0.1410      0.00000
    260       0.1988      0.00000
    261       0.2726      0.00000
    262       0.2821      0.00000
    263       0.7107      0.00000
    264       0.8210      0.00000
    265       0.8331      0.00000
    266       0.9265      0.00000
    267       1.1221      0.00000
    268       1.1853      0.00000
    269       1.2482      0.00000
    270       1.3096      0.00000
    271       1.3645      0.00000
    272       1.5003      0.00000
    273       1.5268      0.00000
    274       1.5779      0.00000
    275       1.6076      0.00000
    276       1.7062      0.00000
    277       1.7276      0.00000
    278       1.7430      0.00000
    279       1.8081      0.00000
    280       1.8302      0.00000
    281       1.8449      0.00000
    282       1.8777      0.00000
    283       1.9038      0.00000
    284       1.9253      0.00000
    285       1.9375      0.00000
    286       1.9790      0.00000
    287       1.9842      0.00000
    288       2.0084      0.00000
    289       2.0487      0.00000
    290       2.0724      0.00000
    291       2.0988      0.00000
    292       2.1730      0.00000
    293       2.1902      0.00000
    294       2.2216      0.00000
    295       2.3152      0.00000
    296       2.3518      0.00000
    297       2.3961      0.00000
    298       2.4149      0.00000
    299       2.4730      0.00000
    300       2.5102      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -26.1245      1.00000
      2     -26.1035      1.00000
      3     -26.0573      1.00000
      4     -26.0110      1.00000
      5     -25.9858      1.00000
      6     -25.9738      1.00000
      7     -25.8467      1.00000
      8     -25.8038      1.00000
      9     -25.7769      1.00000
     10     -25.7595      1.00000
     11     -25.7423      1.00000
     12     -25.7275      1.00000
     13     -23.9033      1.00000
     14     -23.8847      1.00000
     15     -23.8307      1.00000
     16     -23.7961      1.00000
     17     -23.7769      1.00000
     18     -23.7490      1.00000
     19     -23.6380      1.00000
     20     -23.5990      1.00000
     21     -23.5747      1.00000
     22     -23.5617      1.00000
     23     -23.5290      1.00000
     24     -23.5143      1.00000
     25     -22.3649      1.00000
     26     -21.9301      1.00000
     27     -21.0788      1.00000
     28     -20.3891      1.00000
     29     -20.3591      1.00000
     30     -20.3427      1.00000
     31     -20.3326      1.00000
     32     -20.3220      1.00000
     33     -20.3086      1.00000
     34     -18.0810      1.00000
     35     -18.0453      1.00000
     36     -18.0395      1.00000
     37     -18.0101      1.00000
     38     -17.9980      1.00000
     39     -17.9884      1.00000
     40     -17.4715      1.00000
     41     -17.4407      1.00000
     42     -17.4276      1.00000
     43     -17.4165      1.00000
     44     -17.4062      1.00000
     45     -17.3912      1.00000
     46     -15.3959      1.00000
     47     -15.3671      1.00000
     48     -15.3327      1.00000
     49     -15.3179      1.00000
     50     -15.3015      1.00000
     51     -15.2768      1.00000
     52     -14.9191      1.00000
     53     -13.9675      1.00000
     54     -13.9409      1.00000
     55     -13.9237      1.00000
     56     -13.9130      1.00000
     57     -13.9011      1.00000
     58     -13.8879      1.00000
     59     -13.5078      1.00000
     60     -13.4584      1.00000
     61     -13.3823      1.00000
     62     -13.3637      1.00000
     63     -13.3430      1.00000
     64     -13.2920      1.00000
     65     -12.6745      1.00000
     66     -12.6429      1.00000
     67     -12.6143      1.00000
     68     -12.6012      1.00000
     69     -12.5831      1.00000
     70     -12.5642      1.00000
     71     -11.8979      1.00000
     72     -11.8673      1.00000
     73     -11.8485      1.00000
     74     -11.7831      1.00000
     75     -11.7499      1.00000
     76     -11.7208      1.00000
     77     -11.7103      1.00000
     78     -11.6752      1.00000
     79     -11.6639      1.00000
     80     -11.6467      1.00000
     81     -11.6425      1.00000
     82     -11.6091      1.00000
     83     -11.4605      1.00000
     84     -11.4047      1.00000
     85     -11.3947      1.00000
     86     -11.2577      1.00000
     87     -11.1488      1.00000
     88     -11.1264      1.00000
     89     -10.8425      1.00000
     90     -10.8219      1.00000
     91     -10.7698      1.00000
     92     -10.7496      1.00000
     93     -10.7420      1.00000
     94     -10.7192      1.00000
     95     -10.2766      1.00000
     96     -10.2612      1.00000
     97     -10.2433      1.00000
     98     -10.2306      1.00000
     99     -10.2110      1.00000
    100     -10.1264      1.00000
    101     -10.0618      1.00000
    102     -10.0266      1.00000
    103     -10.0183      1.00000
    104     -10.0119      1.00000
    105      -9.9755      1.00000
    106      -9.9701      1.00000
    107      -9.9318      1.00000
    108      -9.9222      1.00000
    109      -9.8724      1.00000
    110      -9.8348      1.00000
    111      -9.8102      1.00000
    112      -9.7973      1.00000
    113      -9.7886      1.00000
    114      -9.7812      1.00000
    115      -9.7585      1.00000
    116      -9.7524      1.00000
    117      -9.7454      1.00000
    118      -9.7333      1.00000
    119      -9.7280      1.00000
    120      -9.7193      1.00000
    121      -9.7106      1.00000
    122      -9.6515      1.00000
    123      -9.6140      1.00000
    124      -9.5362      1.00000
    125      -9.4952      1.00000
    126      -9.4796      1.00000
    127      -9.3221      1.00000
    128      -9.3165      1.00000
    129      -9.3025      1.00000
    130      -9.2884      1.00000
    131      -9.1791      1.00000
    132      -9.1500      1.00000
    133      -9.1464      1.00000
    134      -9.1297      1.00000
    135      -9.1228      1.00000
    136      -9.1156      1.00000
    137      -9.0971      1.00000
    138      -9.0960      1.00000
    139      -9.0207      1.00000
    140      -8.9721      1.00000
    141      -8.9480      1.00000
    142      -8.9365      1.00000
    143      -8.9254      1.00000
    144      -8.9157      1.00000
    145      -8.9102      1.00000
    146      -8.7256      1.00000
    147      -8.6360      1.00000
    148      -8.6241      1.00000
    149      -8.6099      1.00000
    150      -8.5982      1.00000
    151      -8.5313      1.00000
    152      -8.5073      1.00000
    153      -8.4687      1.00000
    154      -8.4018      1.00000
    155      -8.3884      1.00000
    156      -8.3593      1.00000
    157      -8.2990      1.00000
    158      -8.2634      1.00000
    159      -8.2353      1.00000
    160      -8.2028      1.00000
    161      -8.1018      1.00000
    162      -8.0617      1.00000
    163      -8.0502      1.00000
    164      -7.9906      1.00000
    165      -7.9281      1.00000
    166      -7.9044      1.00000
    167      -7.8735      1.00000
    168      -7.8398      1.00000
    169      -7.8256      1.00000
    170      -7.8127      1.00000
    171      -7.7800      1.00000
    172      -7.7210      1.00000
    173      -7.6212      1.00000
    174      -7.5062      1.00000
    175      -7.3747      1.00000
    176      -7.3695      1.00000
    177      -7.3277      1.00000
    178      -7.3012      1.00000
    179      -7.2744      1.00000
    180      -7.2257      1.00000
    181      -7.1172      1.00000
    182      -7.0923      1.00000
    183      -7.0773      1.00000
    184      -7.0540      1.00000
    185      -7.0386      1.00000
    186      -7.0249      1.00000
    187      -7.0051      1.00000
    188      -6.9286      1.00000
    189      -6.8161      1.00000
    190      -6.7956      1.00000
    191      -6.7168      1.00000
    192      -6.6103      1.00000
    193      -6.5861      1.00000
    194      -6.4820      1.00000
    195      -6.4741      1.00000
    196      -6.4650      1.00000
    197      -6.4187      1.00000
    198      -6.4267      1.00000
    199      -6.3670      1.00000
    200      -6.2744      1.00000
    201      -6.2300      1.00000
    202      -6.1314      1.00000
    203      -6.1273      1.00000
    204      -6.0607      1.00000
    205      -5.9648      1.00000
    206      -5.9012      1.00000
    207      -5.8917      1.00000
    208      -5.8693      1.00000
    209      -5.7856      1.00000
    210      -5.7581      1.00000
    211      -5.7467      1.00000
    212      -5.7305      1.00000
    213      -5.7087      1.00000
    214      -5.6587      1.00000
    215      -5.6333      1.00000
    216      -5.5968      1.00000
    217      -5.5346      1.00000
    218      -5.5152      1.00000
    219      -5.4852      1.00000
    220      -5.4545      1.00000
    221      -5.4334      1.00000
    222      -5.4142      1.00000
    223      -5.3836      1.00000
    224      -5.3714      1.00000
    225      -5.3634      1.00000
    226      -5.3589      1.00000
    227      -5.3417      1.00000
    228      -5.3221      1.00000
    229      -5.3016      1.00000
    230      -5.2996      1.00000
    231      -5.2893      1.00000
    232      -5.2749      1.00000
    233      -5.1079      1.00000
    234      -5.1087      1.00000
    235      -4.9851      1.00000
    236      -4.9359      1.00000
    237      -4.8631      1.00000
    238      -4.5972      1.00000
    239      -4.5131      1.00000
    240      -4.3778      1.00000
    241      -4.0427      1.00000
    242      -2.4708      0.00000
    243      -1.7016      0.00000
    244      -1.6780      0.00000
    245      -1.6513      0.00000
    246      -1.6182      0.00000
    247      -1.5914      0.00000
    248      -1.5673      0.00000
    249      -0.4316      0.00000
    250      -0.1984      0.00000
    251      -0.1807      0.00000
    252      -0.1532      0.00000
    253      -0.1452      0.00000
    254      -0.1308      0.00000
    255      -0.1202      0.00000
    256       0.0320      0.00000
    257       0.0810      0.00000
    258       0.1152      0.00000
    259       0.1621      0.00000
    260       0.2035      0.00000
    261       0.2714      0.00000
    262       0.2752      0.00000
    263       0.7166      0.00000
    264       0.8114      0.00000
    265       0.8367      0.00000
    266       0.9244      0.00000
    267       1.1274      0.00000
    268       1.1853      0.00000
    269       1.2423      0.00000
    270       1.2986      0.00000
    271       1.3702      0.00000
    272       1.5075      0.00000
    273       1.5267      0.00000
    274       1.5850      0.00000
    275       1.6077      0.00000
    276       1.6972      0.00000
    277       1.7243      0.00000
    278       1.7607      0.00000
    279       1.8048      0.00000
    280       1.8320      0.00000
    281       1.8478      0.00000
    282       1.8711      0.00000
    283       1.9050      0.00000
    284       1.9226      0.00000
    285       1.9380      0.00000
    286       1.9762      0.00000
    287       1.9887      0.00000
    288       2.0077      0.00000
    289       2.0494      0.00000
    290       2.0686      0.00000
    291       2.0982      0.00000
    292       2.1751      0.00000
    293       2.1863      0.00000
    294       2.2167      0.00000
    295       2.3160      0.00000
    296       2.3555      0.00000
    297       2.3979      0.00000
    298       2.4317      0.00000
    299       2.4700      0.00000
    300       2.5114      0.00000

 spin component 2

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -26.0736      1.00000
      2     -26.0523      1.00000
      3     -26.0106      1.00000
      4     -26.0017      1.00000
      5     -25.9804      1.00000
      6     -25.9712      1.00000
      7     -25.8176      1.00000
      8     -25.7773      1.00000
      9     -25.7681      1.00000
     10     -25.7554      1.00000
     11     -25.7379      1.00000
     12     -25.7171      1.00000
     13     -23.8394      1.00000
     14     -23.8298      1.00000
     15     -23.7939      1.00000
     16     -23.7829      1.00000
     17     -23.7488      1.00000
     18     -23.7386      1.00000
     19     -23.6001      1.00000
     20     -23.5830      1.00000
     21     -23.5698      1.00000
     22     -23.5338      1.00000
     23     -23.5235      1.00000
     24     -23.4974      1.00000
     25     -22.1508      1.00000
     26     -21.7193      1.00000
     27     -20.3889      1.00000
     28     -20.3572      1.00000
     29     -20.3466      1.00000
     30     -20.3323      1.00000
     31     -20.3217      1.00000
     32     -20.3073      1.00000
     33     -20.2965      1.00000
     34     -18.0718      1.00000
     35     -18.0388      1.00000
     36     -18.0336      1.00000
     37     -18.0098      1.00000
     38     -17.9954      1.00000
     39     -17.9875      1.00000
     40     -17.4703      1.00000
     41     -17.4392      1.00000
     42     -17.4288      1.00000
     43     -17.4164      1.00000
     44     -17.4062      1.00000
     45     -17.3911      1.00000
     46     -15.3923      1.00000
     47     -15.3438      1.00000
     48     -15.3314      1.00000
     49     -15.3067      1.00000
     50     -15.2802      1.00000
     51     -15.2742      1.00000
     52     -14.9213      1.00000
     53     -13.9604      1.00000
     54     -13.9351      1.00000
     55     -13.9176      1.00000
     56     -13.9117      1.00000
     57     -13.8990      1.00000
     58     -13.8867      1.00000
     59     -13.5369      1.00000
     60     -13.4067      1.00000
     61     -13.3647      1.00000
     62     -13.3478      1.00000
     63     -13.2739      1.00000
     64     -13.2649      1.00000
     65     -12.6802      1.00000
     66     -12.6223      1.00000
     67     -12.6053      1.00000
     68     -12.5991      1.00000
     69     -12.5629      1.00000
     70     -12.5571      1.00000
     71     -11.8702      1.00000
     72     -11.8425      1.00000
     73     -11.7743      1.00000
     74     -11.7537      1.00000
     75     -11.7210      1.00000
     76     -11.7101      1.00000
     77     -11.6988      1.00000
     78     -11.6475      1.00000
     79     -11.6394      1.00000
     80     -11.6216      1.00000
     81     -11.5322      1.00000
     82     -11.5033      1.00000
     83     -11.4212      1.00000
     84     -11.4027      1.00000
     85     -11.3473      1.00000
     86     -11.2451      1.00000
     87     -11.0466      1.00000
     88     -11.0245      1.00000
     89     -10.8058      1.00000
     90     -10.7651      1.00000
     91     -10.7540      1.00000
     92     -10.7417      1.00000
     93     -10.7339      1.00000
     94     -10.6578      1.00000
     95     -10.2376      1.00000
     96     -10.2115      1.00000
     97     -10.2068      1.00000
     98     -10.1754      1.00000
     99     -10.1619      1.00000
    100     -10.0582      1.00000
    101     -10.0155      1.00000
    102     -10.0109      1.00000
    103      -9.9628      1.00000
    104      -9.9539      1.00000
    105      -9.9436      1.00000
    106      -9.9270      1.00000
    107      -9.8779      1.00000
    108      -9.8663      1.00000
    109      -9.8514      1.00000
    110      -9.8145      1.00000
    111      -9.8070      1.00000
    112      -9.7801      1.00000
    113      -9.7631      1.00000
    114      -9.7620      1.00000
    115      -9.7389      1.00000
    116      -9.7284      1.00000
    117      -9.7271      1.00000
    118      -9.7211      1.00000
    119      -9.7122      1.00000
    120      -9.6951      1.00000
    121      -9.6897      1.00000
    122      -9.6343      1.00000
    123      -9.5975      1.00000
    124      -9.4749      1.00000
    125      -9.4675      1.00000
    126      -9.3783      1.00000
    127      -9.3084      1.00000
    128      -9.3021      1.00000
    129      -9.2866      1.00000
    130      -9.2808      1.00000
    131      -9.1765      1.00000
    132      -9.1466      1.00000
    133      -9.1436      1.00000
    134      -9.1239      1.00000
    135      -9.1205      1.00000
    136      -9.1145      1.00000
    137      -9.0953      1.00000
    138      -9.0886      1.00000
    139      -8.9709      1.00000
    140      -8.9635      1.00000
    141      -8.9519      1.00000
    142      -8.9184      1.00000
    143      -8.9132      1.00000
    144      -8.9010      1.00000
    145      -8.8819      1.00000
    146      -8.6371      1.00000
    147      -8.6006      1.00000
    148      -8.6016      1.00000
    149      -8.5754      1.00000
    150      -8.5724      1.00000
    151      -8.4448      1.00000
    152      -8.4041      1.00000
    153      -8.3813      1.00000
    154      -8.3227      1.00000
    155      -8.2921      1.00000
    156      -8.2620      1.00000
    157      -8.2527      1.00000
    158      -8.2269      1.00000
    159      -8.2175      1.00000
    160      -8.0595      1.00000
    161      -7.9499      1.00000
    162      -7.9173      1.00000
    163      -7.8897      1.00000
    164      -7.8832      1.00000
    165      -7.8661      1.00000
    166      -7.8268      1.00000
    167      -7.7771      1.00000
    168      -7.7431      1.00000
    169      -7.7357      1.00000
    170      -7.7189      1.00000
    171      -7.5418      1.00000
    172      -7.4492      1.00000
    173      -7.4281      1.00000
    174      -7.3734      1.00000
    175      -7.3639      1.00000
    176      -7.1237      1.00000
    177      -7.0958      1.00000
    178      -7.0773      1.00000
    179      -7.0583      1.00000
    180      -7.0391      1.00000
    181      -7.0217      1.00000
    182      -6.9901      1.00000
    183      -6.7993      1.00000
    184      -6.7711      1.00000
    185      -6.7581      1.00000
    186      -6.7446      1.00000
    187      -6.6755      1.00000
    188      -6.6421      1.00000
    189      -6.6087      1.00000
    190      -6.4929      1.00000
    191      -6.4338      1.00000
    192      -6.4300      1.00000
    193      -6.2823      1.00000
    194      -6.2642      1.00000
    195      -6.2639      1.00000
    196      -6.2291      1.00000
    197      -6.2037      1.00000
    198      -6.1293      1.00000
    199      -6.0404      1.00000
    200      -5.9718      1.00000
    201      -5.9293      1.00000
    202      -5.9040      1.00000
    203      -5.8983      1.00000
    204      -5.8518      1.00000
    205      -5.8284      1.00000
    206      -5.8003      1.00000
    207      -5.7702      1.00000
    208      -5.7294      1.00000
    209      -5.6798      1.00000
    210      -5.6709      1.00000
    211      -5.6455      1.00000
    212      -5.6290      1.00000
    213      -5.6184      1.00000
    214      -5.5843      1.00000
    215      -5.5735      1.00000
    216      -5.4898      1.00000
    217      -5.4547      1.00000
    218      -5.4535      1.00000
    219      -5.4326      1.00000
    220      -5.4028      1.00000
    221      -5.3854      1.00000
    222      -5.3714      1.00000
    223      -5.3607      1.00000
    224      -5.3382      1.00000
    225      -5.3368      1.00000
    226      -5.3189      1.00000
    227      -5.3019      1.00000
    228      -5.3012      1.00000
    229      -5.2891      1.00000
    230      -5.2752      1.00000
    231      -5.0954      1.00000
    232      -4.9008      1.00000
    233      -2.9767      0.99376
    234      -2.8715      0.00621
    235      -2.6959      0.00000
    236      -2.2891      0.00000
    237      -2.2709      0.00000
    238      -2.1452      0.00000
    239      -2.0146      0.00000
    240      -1.8582      0.00000
    241      -1.7132      0.00000
    242      -1.6618      0.00000
    243      -1.6161      0.00000
    244      -1.5996      0.00000
    245      -1.5840      0.00000
    246      -1.5610      0.00000
    247      -1.3589      0.00000
    248      -0.8873      0.00000
    249      -0.3452      0.00000
    250      -0.1950      0.00000
    251      -0.1776      0.00000
    252      -0.1539      0.00000
    253      -0.1461      0.00000
    254      -0.1306      0.00000
    255      -0.1184      0.00000
    256       0.0610      0.00000
    257       0.1029      0.00000
    258       0.1225      0.00000
    259       0.2173      0.00000
    260       0.2873      0.00000
    261       0.3073      0.00000
    262       0.3654      0.00000
    263       0.7725      0.00000
    264       0.8627      0.00000
    265       0.9024      0.00000
    266       0.9824      0.00000
    267       1.0979      0.00000
    268       1.1447      0.00000
    269       1.2004      0.00000
    270       1.3694      0.00000
    271       1.3878      0.00000
    272       1.4060      0.00000
    273       1.5328      0.00000
    274       1.5684      0.00000
    275       1.5977      0.00000
    276       1.6479      0.00000
    277       1.7152      0.00000
    278       1.7276      0.00000
    279       1.7669      0.00000
    280       1.8370      0.00000
    281       1.8663      0.00000
    282       1.8798      0.00000
    283       1.9140      0.00000
    284       1.9757      0.00000
    285       1.9827      0.00000
    286       2.0210      0.00000
    287       2.0360      0.00000
    288       2.0847      0.00000
    289       2.0946      0.00000
    290       2.1949      0.00000
    291       2.2037      0.00000
    292       2.2172      0.00000
    293       2.2745      0.00000
    294       2.3499      0.00000
    295       2.3714      0.00000
    296       2.4014      0.00000
    297       2.4793      0.00000
    298       2.4971      0.00000
    299       2.5651      0.00000
    300       2.6244      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -26.0736      1.00000
      2     -26.0523      1.00000
      3     -26.0106      1.00000
      4     -26.0017      1.00000
      5     -25.9804      1.00000
      6     -25.9712      1.00000
      7     -25.8176      1.00000
      8     -25.7773      1.00000
      9     -25.7681      1.00000
     10     -25.7554      1.00000
     11     -25.7379      1.00000
     12     -25.7171      1.00000
     13     -23.8394      1.00000
     14     -23.8298      1.00000
     15     -23.7939      1.00000
     16     -23.7829      1.00000
     17     -23.7488      1.00000
     18     -23.7386      1.00000
     19     -23.6001      1.00000
     20     -23.5830      1.00000
     21     -23.5698      1.00000
     22     -23.5338      1.00000
     23     -23.5235      1.00000
     24     -23.4974      1.00000
     25     -22.1508      1.00000
     26     -21.7193      1.00000
     27     -20.3889      1.00000
     28     -20.3572      1.00000
     29     -20.3466      1.00000
     30     -20.3323      1.00000
     31     -20.3217      1.00000
     32     -20.3057      1.00000
     33     -20.2981      1.00000
     34     -18.0715      1.00000
     35     -18.0376      1.00000
     36     -18.0333      1.00000
     37     -18.0109      1.00000
     38     -17.9957      1.00000
     39     -17.9879      1.00000
     40     -17.4703      1.00000
     41     -17.4392      1.00000
     42     -17.4288      1.00000
     43     -17.4164      1.00000
     44     -17.4062      1.00000
     45     -17.3911      1.00000
     46     -15.3766      1.00000
     47     -15.3380      1.00000
     48     -15.3342      1.00000
     49     -15.3149      1.00000
     50     -15.2876      1.00000
     51     -15.2793      1.00000
     52     -14.9213      1.00000
     53     -13.9609      1.00000
     54     -13.9343      1.00000
     55     -13.9173      1.00000
     56     -13.9133      1.00000
     57     -13.9003      1.00000
     58     -13.8877      1.00000
     59     -13.4789      1.00000
     60     -13.4209      1.00000
     61     -13.3633      1.00000
     62     -13.3515      1.00000
     63     -13.3148      1.00000
     64     -13.2724      1.00000
     65     -12.6518      1.00000
     66     -12.6231      1.00000
     67     -12.6126      1.00000
     68     -12.5946      1.00000
     69     -12.5721      1.00000
     70     -12.5613      1.00000
     71     -11.8756      1.00000
     72     -11.8506      1.00000
     73     -11.7798      1.00000
     74     -11.7519      1.00000
     75     -11.7057      1.00000
     76     -11.6987      1.00000
     77     -11.6706      1.00000
     78     -11.6557      1.00000
     79     -11.6460      1.00000
     80     -11.6261      1.00000
     81     -11.5437      1.00000
     82     -11.5261      1.00000
     83     -11.4067      1.00000
     84     -11.4028      1.00000
     85     -11.3401      1.00000
     86     -11.2461      1.00000
     87     -11.0485      1.00000
     88     -11.0264      1.00000
     89     -10.8057      1.00000
     90     -10.7651      1.00000
     91     -10.7541      1.00000
     92     -10.7407      1.00000
     93     -10.7341      1.00000
     94     -10.6573      1.00000
     95     -10.2382      1.00000
     96     -10.2118      1.00000
     97     -10.2074      1.00000
     98     -10.1753      1.00000
     99     -10.1613      1.00000
    100     -10.0597      1.00000
    101     -10.0148      1.00000
    102     -10.0091      1.00000
    103      -9.9806      1.00000
    104      -9.9525      1.00000
    105      -9.9341      1.00000
    106      -9.9270      1.00000
    107      -9.8789      1.00000
    108      -9.8609      1.00000
    109      -9.8522      1.00000
    110      -9.8135      1.00000
    111      -9.8058      1.00000
    112      -9.7776      1.00000
    113      -9.7655      1.00000
    114      -9.7613      1.00000
    115      -9.7420      1.00000
    116      -9.7325      1.00000
    117      -9.7267      1.00000
    118      -9.7200      1.00000
    119      -9.7111      1.00000
    120      -9.6905      1.00000
    121      -9.6890      1.00000
    122      -9.6302      1.00000
    123      -9.5847      1.00000
    124      -9.4901      1.00000
    125      -9.4845      1.00000
    126      -9.3794      1.00000
    127      -9.3119      1.00000
    128      -9.3041      1.00000
    129      -9.2853      1.00000
    130      -9.2788      1.00000
    131      -9.1752      1.00000
    132      -9.1456      1.00000
    133      -9.1414      1.00000
    134      -9.1239      1.00000
    135      -9.1180      1.00000
    136      -9.1121      1.00000
    137      -9.0977      1.00000
    138      -9.0802      1.00000
    139      -8.9858      1.00000
    140      -8.9576      1.00000
    141      -8.9329      1.00000
    142      -8.9224      1.00000
    143      -8.9110      1.00000
    144      -8.8989      1.00000
    145      -8.8795      1.00000
    146      -8.6391      1.00000
    147      -8.6068      1.00000
    148      -8.5910      1.00000
    149      -8.5730      1.00000
    150      -8.5607      1.00000
    151      -8.4440      1.00000
    152      -8.4169      1.00000
    153      -8.3853      1.00000
    154      -8.3443      1.00000
    155      -8.2962      1.00000
    156      -8.2687      1.00000
    157      -8.2610      1.00000
    158      -8.2302      1.00000
    159      -8.2163      1.00000
    160      -8.0557      1.00000
    161      -7.9351      1.00000
    162      -7.9063      1.00000
    163      -7.8779      1.00000
    164      -7.8741      1.00000
    165      -7.8557      1.00000
    166      -7.8417      1.00000
    167      -7.7820      1.00000
    168      -7.7462      1.00000
    169      -7.7405      1.00000
    170      -7.7138      1.00000
    171      -7.5502      1.00000
    172      -7.4473      1.00000
    173      -7.4280      1.00000
    174      -7.3734      1.00000
    175      -7.3641      1.00000
    176      -7.1239      1.00000
    177      -7.0958      1.00000
    178      -7.0767      1.00000
    179      -7.0590      1.00000
    180      -7.0396      1.00000
    181      -7.0223      1.00000
    182      -6.9924      1.00000
    183      -6.7965      1.00000
    184      -6.7701      1.00000
    185      -6.7591      1.00000
    186      -6.7447      1.00000
    187      -6.6748      1.00000
    188      -6.6422      1.00000
    189      -6.6092      1.00000
    190      -6.4930      1.00000
    191      -6.4333      1.00000
    192      -6.4303      1.00000
    193      -6.2823      1.00000
    194      -6.2645      1.00000
    195      -6.2638      1.00000
    196      -6.2295      1.00000
    197      -6.2042      1.00000
    198      -6.1291      1.00000
    199      -6.0406      1.00000
    200      -5.9743      1.00000
    201      -5.9213      1.00000
    202      -5.9021      1.00000
    203      -5.8929      1.00000
    204      -5.8588      1.00000
    205      -5.8316      1.00000
    206      -5.7931      1.00000
    207      -5.7630      1.00000
    208      -5.7145      1.00000
    209      -5.6972      1.00000
    210      -5.6808      1.00000
    211      -5.6486      1.00000
    212      -5.6323      1.00000
    213      -5.6298      1.00000
    214      -5.5789      1.00000
    215      -5.5698      1.00000
    216      -5.5002      1.00000
    217      -5.4546      1.00000
    218      -5.4526      1.00000
    219      -5.4331      1.00000
    220      -5.4008      1.00000
    221      -5.3823      1.00000
    222      -5.3702      1.00000
    223      -5.3573      1.00000
    224      -5.3414      1.00000
    225      -5.3340      1.00000
    226      -5.3169      1.00000
    227      -5.3013      1.00000
    228      -5.3003      1.00000
    229      -5.2890      1.00000
    230      -5.2735      1.00000
    231      -5.0953      1.00000
    232      -4.9006      1.00000
    233      -2.9768      0.99365
    234      -2.8714      0.00638
    235      -2.6959      0.00000
    236      -2.2889      0.00000
    237      -2.2706      0.00000
    238      -2.1450      0.00000
    239      -2.0144      0.00000
    240      -1.8581      0.00000
    241      -1.7070      0.00000
    242      -1.6613      0.00000
    243      -1.6106      0.00000
    244      -1.6027      0.00000
    245      -1.5879      0.00000
    246      -1.5711      0.00000
    247      -1.3595      0.00000
    248      -0.8883      0.00000
    249      -0.3413      0.00000
    250      -0.1949      0.00000
    251      -0.1764      0.00000
    252      -0.1532      0.00000
    253      -0.1464      0.00000
    254      -0.1307      0.00000
    255      -0.1199      0.00000
    256       0.0583      0.00000
    257       0.1703      0.00000
    258       0.1840      0.00000
    259       0.2043      0.00000
    260       0.2201      0.00000
    261       0.2642      0.00000
    262       0.3720      0.00000
    263       0.7529      0.00000
    264       0.8167      0.00000
    265       0.8532      0.00000
    266       0.9458      0.00000
    267       1.1490      0.00000
    268       1.1544      0.00000
    269       1.2695      0.00000
    270       1.3094      0.00000
    271       1.4530      0.00000
    272       1.5039      0.00000
    273       1.5852      0.00000
    274       1.6050      0.00000
    275       1.6173      0.00000
    276       1.6988      0.00000
    277       1.7344      0.00000
    278       1.7655      0.00000
    279       1.8243      0.00000
    280       1.8404      0.00000
    281       1.8702      0.00000
    282       1.8875      0.00000
    283       1.9169      0.00000
    284       1.9427      0.00000
    285       1.9614      0.00000
    286       1.9775      0.00000
    287       2.0053      0.00000
    288       2.0342      0.00000
    289       2.0686      0.00000
    290       2.1124      0.00000
    291       2.1264      0.00000
    292       2.1525      0.00000
    293       2.2088      0.00000
    294       2.2155      0.00000
    295       2.3363      0.00000
    296       2.3880      0.00000
    297       2.3956      0.00000
    298       2.4349      0.00000
    299       2.4665      0.00000
    300       2.5196      0.00000

 k-point     3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -26.0736      1.00000
      2     -26.0523      1.00000
      3     -26.0106      1.00000
      4     -26.0017      1.00000
      5     -25.9804      1.00000
      6     -25.9712      1.00000
      7     -25.8176      1.00000
      8     -25.7773      1.00000
      9     -25.7681      1.00000
     10     -25.7554      1.00000
     11     -25.7379      1.00000
     12     -25.7171      1.00000
     13     -23.8394      1.00000
     14     -23.8298      1.00000
     15     -23.7939      1.00000
     16     -23.7829      1.00000
     17     -23.7488      1.00000
     18     -23.7386      1.00000
     19     -23.6001      1.00000
     20     -23.5830      1.00000
     21     -23.5698      1.00000
     22     -23.5338      1.00000
     23     -23.5235      1.00000
     24     -23.4974      1.00000
     25     -22.1508      1.00000
     26     -21.7193      1.00000
     27     -20.3889      1.00000
     28     -20.3572      1.00000
     29     -20.3468      1.00000
     30     -20.3323      1.00000
     31     -20.3217      1.00000
     32     -20.3069      1.00000
     33     -20.2969      1.00000
     34     -18.0713      1.00000
     35     -18.0383      1.00000
     36     -18.0338      1.00000
     37     -18.0087      1.00000
     38     -17.9973      1.00000
     39     -17.9874      1.00000
     40     -17.4703      1.00000
     41     -17.4392      1.00000
     42     -17.4288      1.00000
     43     -17.4164      1.00000
     44     -17.4062      1.00000
     45     -17.3911      1.00000
     46     -15.3740      1.00000
     47     -15.3536      1.00000
     48     -15.3261      1.00000
     49     -15.3086      1.00000
     50     -15.2929      1.00000
     51     -15.2752      1.00000
     52     -14.9213      1.00000
     53     -13.9605      1.00000
     54     -13.9352      1.00000
     55     -13.9178      1.00000
     56     -13.9113      1.00000
     57     -13.9013      1.00000
     58     -13.8874      1.00000
     59     -13.4824      1.00000
     60     -13.4325      1.00000
     61     -13.3592      1.00000
     62     -13.3412      1.00000
     63     -13.3199      1.00000
     64     -13.2648      1.00000
     65     -12.6577      1.00000
     66     -12.6220      1.00000
     67     -12.6080      1.00000
     68     -12.5991      1.00000
     69     -12.5736      1.00000
     70     -12.5573      1.00000
     71     -11.8771      1.00000
     72     -11.8486      1.00000
     73     -11.7671      1.00000
     74     -11.7452      1.00000
     75     -11.7164      1.00000
     76     -11.7048      1.00000
     77     -11.6933      1.00000
     78     -11.6526      1.00000
     79     -11.6433      1.00000
     80     -11.6176      1.00000
     81     -11.5528      1.00000
     82     -11.5117      1.00000
     83     -11.4374      1.00000
     84     -11.3751      1.00000
     85     -11.3229      1.00000
     86     -11.2526      1.00000
     87     -11.0708      1.00000
     88     -11.0112      1.00000
     89     -10.7992      1.00000
     90     -10.7670      1.00000
     91     -10.7626      1.00000
     92     -10.7422      1.00000
     93     -10.7365      1.00000
     94     -10.6503      1.00000
     95     -10.2376      1.00000
     96     -10.2122      1.00000
     97     -10.2077      1.00000
     98     -10.1763      1.00000
     99     -10.1618      1.00000
    100     -10.0429      1.00000
    101     -10.0362      1.00000
    102     -10.0105      1.00000
    103      -9.9648      1.00000
    104      -9.9461      1.00000
    105      -9.9384      1.00000
    106      -9.9169      1.00000
    107      -9.8990      1.00000
    108      -9.8721      1.00000
    109      -9.8416      1.00000
    110      -9.8107      1.00000
    111      -9.8031      1.00000
    112      -9.7807      1.00000
    113      -9.7697      1.00000
    114      -9.7620      1.00000
    115      -9.7418      1.00000
    116      -9.7294      1.00000
    117      -9.7264      1.00000
    118      -9.7210      1.00000
    119      -9.7118      1.00000
    120      -9.7056      1.00000
    121      -9.6804      1.00000
    122      -9.6170      1.00000
    123      -9.5948      1.00000
    124      -9.4851      1.00000
    125      -9.4766      1.00000
    126      -9.3846      1.00000
    127      -9.3132      1.00000
    128      -9.3083      1.00000
    129      -9.2880      1.00000
    130      -9.2719      1.00000
    131      -9.1743      1.00000
    132      -9.1457      1.00000
    133      -9.1402      1.00000
    134      -9.1260      1.00000
    135      -9.1187      1.00000
    136      -9.1115      1.00000
    137      -9.0971      1.00000
    138      -9.0853      1.00000
    139      -8.9776      1.00000
    140      -8.9530      1.00000
    141      -8.9359      1.00000
    142      -8.9213      1.00000
    143      -8.9121      1.00000
    144      -8.8982      1.00000
    145      -8.8847      1.00000
    146      -8.6478      1.00000
    147      -8.6021      1.00000
    148      -8.5919      1.00000
    149      -8.5831      1.00000
    150      -8.5645      1.00000
    151      -8.4329      1.00000
    152      -8.3981      1.00000
    153      -8.3800      1.00000
    154      -8.3663      1.00000
    155      -8.2982      1.00000
    156      -8.2690      1.00000
    157      -8.2446      1.00000
    158      -8.2346      1.00000
    159      -8.2159      1.00000
    160      -8.0598      1.00000
    161      -7.9485      1.00000
    162      -7.9054      1.00000
    163      -7.8830      1.00000
    164      -7.8622      1.00000
    165      -7.8523      1.00000
    166      -7.8154      1.00000
    167      -7.7863      1.00000
    168      -7.7633      1.00000
    169      -7.7437      1.00000
    170      -7.7185      1.00000
    171      -7.5440      1.00000
    172      -7.4551      1.00000
    173      -7.4272      1.00000
    174      -7.3734      1.00000
    175      -7.3640      1.00000
    176      -7.1223      1.00000
    177      -7.0964      1.00000
    178      -7.0782      1.00000
    179      -7.0542      1.00000
    180      -7.0420      1.00000
    181      -7.0239      1.00000
    182      -6.9830      1.00000
    183      -6.8037      1.00000
    184      -6.7714      1.00000
    185      -6.7540      1.00000
    186      -6.7446      1.00000
    187      -6.6877      1.00000
    188      -6.6337      1.00000
    189      -6.6073      1.00000
    190      -6.4935      1.00000
    191      -6.4331      1.00000
    192      -6.4303      1.00000
    193      -6.2817      1.00000
    194      -6.2680      1.00000
    195      -6.2607      1.00000
    196      -6.2294      1.00000
    197      -6.2035      1.00000
    198      -6.1294      1.00000
    199      -6.0410      1.00000
    200      -5.9701      1.00000
    201      -5.9295      1.00000
    202      -5.9030      1.00000
    203      -5.8958      1.00000
    204      -5.8558      1.00000
    205      -5.8235      1.00000
    206      -5.7973      1.00000
    207      -5.7692      1.00000
    208      -5.7221      1.00000
    209      -5.6981      1.00000
    210      -5.6663      1.00000
    211      -5.6530      1.00000
    212      -5.6314      1.00000
    213      -5.6157      1.00000
    214      -5.5831      1.00000
    215      -5.5744      1.00000
    216      -5.4999      1.00000
    217      -5.4569      1.00000
    218      -5.4539      1.00000
    219      -5.4214      1.00000
    220      -5.4071      1.00000
    221      -5.3816      1.00000
    222      -5.3671      1.00000
    223      -5.3584      1.00000
    224      -5.3408      1.00000
    225      -5.3346      1.00000
    226      -5.3178      1.00000
    227      -5.3012      1.00000
    228      -5.3013      1.00000
    229      -5.2884      1.00000
    230      -5.2750      1.00000
    231      -5.0985      1.00000
    232      -4.9007      1.00000
    233      -2.9754      1.00000
    234      -2.8702      0.00000
    235      -2.6962      0.00000
    236      -2.2887      0.00000
    237      -2.2712      0.00000
    238      -2.1330      0.00000
    239      -2.0190      0.00000
    240      -1.8581      0.00000
    241      -1.7427      0.00000
    242      -1.6681      0.00000
    243      -1.6353      0.00000
    244      -1.6165      0.00000
    245      -1.5813      0.00000
    246      -1.4894      0.00000
    247      -1.3737      0.00000
    248      -0.8864      0.00000
    249      -0.3421      0.00000
    250      -0.1950      0.00000
    251      -0.1772      0.00000
    252      -0.1545      0.00000
    253      -0.1443      0.00000
    254      -0.1319      0.00000
    255      -0.1196      0.00000
    256       0.0793      0.00000
    257       0.1348      0.00000
    258       0.1488      0.00000
    259       0.1966      0.00000
    260       0.2418      0.00000
    261       0.2949      0.00000
    262       0.3749      0.00000
    263       0.7266      0.00000
    264       0.8382      0.00000
    265       0.8585      0.00000
    266       0.9446      0.00000
    267       1.1482      0.00000
    268       1.2115      0.00000
    269       1.2629      0.00000
    270       1.3196      0.00000
    271       1.3914      0.00000
    272       1.5084      0.00000
    273       1.5411      0.00000
    274       1.5922      0.00000
    275       1.6190      0.00000
    276       1.7206      0.00000
    277       1.7418      0.00000
    278       1.7549      0.00000
    279       1.8210      0.00000
    280       1.8534      0.00000
    281       1.8642      0.00000
    282       1.8998      0.00000
    283       1.9179      0.00000
    284       1.9394      0.00000
    285       1.9574      0.00000
    286       1.9917      0.00000
    287       2.0009      0.00000
    288       2.0184      0.00000
    289       2.0667      0.00000
    290       2.0874      0.00000
    291       2.1286      0.00000
    292       2.1793      0.00000
    293       2.2016      0.00000
    294       2.2501      0.00000
    295       2.3519      0.00000
    296       2.3750      0.00000
    297       2.4147      0.00000
    298       2.4477      0.00000
    299       2.5022      0.00000
    300       2.5611      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -26.0736      1.00000
      2     -26.0523      1.00000
      3     -26.0106      1.00000
      4     -26.0017      1.00000
      5     -25.9804      1.00000
      6     -25.9712      1.00000
      7     -25.8176      1.00000
      8     -25.7773      1.00000
      9     -25.7681      1.00000
     10     -25.7554      1.00000
     11     -25.7379      1.00000
     12     -25.7171      1.00000
     13     -23.8394      1.00000
     14     -23.8298      1.00000
     15     -23.7939      1.00000
     16     -23.7829      1.00000
     17     -23.7488      1.00000
     18     -23.7386      1.00000
     19     -23.6001      1.00000
     20     -23.5830      1.00000
     21     -23.5698      1.00000
     22     -23.5338      1.00000
     23     -23.5235      1.00000
     24     -23.4974      1.00000
     25     -22.1508      1.00000
     26     -21.7193      1.00000
     27     -20.3889      1.00000
     28     -20.3572      1.00000
     29     -20.3467      1.00000
     30     -20.3323      1.00000
     31     -20.3217      1.00000
     32     -20.3063      1.00000
     33     -20.2975      1.00000
     34     -18.0715      1.00000
     35     -18.0385      1.00000
     36     -18.0331      1.00000
     37     -18.0092      1.00000
     38     -17.9972      1.00000
     39     -17.9874      1.00000
     40     -17.4703      1.00000
     41     -17.4392      1.00000
     42     -17.4288      1.00000
     43     -17.4164      1.00000
     44     -17.4062      1.00000
     45     -17.3911      1.00000
     46     -15.3765      1.00000
     47     -15.3519      1.00000
     48     -15.3183      1.00000
     49     -15.3124      1.00000
     50     -15.2977      1.00000
     51     -15.2735      1.00000
     52     -14.9213      1.00000
     53     -13.9607      1.00000
     54     -13.9344      1.00000
     55     -13.9176      1.00000
     56     -13.9126      1.00000
     57     -13.9006      1.00000
     58     -13.8875      1.00000
     59     -13.4836      1.00000
     60     -13.4336      1.00000
     61     -13.3581      1.00000
     62     -13.3430      1.00000
     63     -13.3113      1.00000
     64     -13.2705      1.00000
     65     -12.6563      1.00000
     66     -12.6303      1.00000
     67     -12.6048      1.00000
     68     -12.5920      1.00000
     69     -12.5749      1.00000
     70     -12.5595      1.00000
     71     -11.8763      1.00000
     72     -11.8482      1.00000
     73     -11.7640      1.00000
     74     -11.7558      1.00000
     75     -11.7203      1.00000
     76     -11.7008      1.00000
     77     -11.6828      1.00000
     78     -11.6539      1.00000
     79     -11.6378      1.00000
     80     -11.6272      1.00000
     81     -11.5528      1.00000
     82     -11.5103      1.00000
     83     -11.4382      1.00000
     84     -11.3749      1.00000
     85     -11.3225      1.00000
     86     -11.2528      1.00000
     87     -11.0710      1.00000
     88     -11.0110      1.00000
     89     -10.7992      1.00000
     90     -10.7660      1.00000
     91     -10.7633      1.00000
     92     -10.7435      1.00000
     93     -10.7357      1.00000
     94     -10.6502      1.00000
     95     -10.2375      1.00000
     96     -10.2125      1.00000
     97     -10.2074      1.00000
     98     -10.1763      1.00000
     99     -10.1620      1.00000
    100     -10.0438      1.00000
    101     -10.0357      1.00000
    102     -10.0082      1.00000
    103      -9.9638      1.00000
    104      -9.9528      1.00000
    105      -9.9368      1.00000
    106      -9.9153      1.00000
    107      -9.8980      1.00000
    108      -9.8716      1.00000
    109      -9.8436      1.00000
    110      -9.8114      1.00000
    111      -9.8016      1.00000
    112      -9.7809      1.00000
    113      -9.7686      1.00000
    114      -9.7626      1.00000
    115      -9.7444      1.00000
    116      -9.7305      1.00000
    117      -9.7229      1.00000
    118      -9.7191      1.00000
    119      -9.7143      1.00000
    120      -9.7021      1.00000
    121      -9.6822      1.00000
    122      -9.6236      1.00000
    123      -9.5882      1.00000
    124      -9.4874      1.00000
    125      -9.4738      1.00000
    126      -9.3851      1.00000
    127      -9.3100      1.00000
    128      -9.3065      1.00000
    129      -9.2918      1.00000
    130      -9.2740      1.00000
    131      -9.1756      1.00000
    132      -9.1456      1.00000
    133      -9.1392      1.00000
    134      -9.1258      1.00000
    135      -9.1185      1.00000
    136      -9.1121      1.00000
    137      -9.0971      1.00000
    138      -9.0851      1.00000
    139      -8.9775      1.00000
    140      -8.9526      1.00000
    141      -8.9361      1.00000
    142      -8.9203      1.00000
    143      -8.9123      1.00000
    144      -8.8997      1.00000
    145      -8.8839      1.00000
    146      -8.6452      1.00000
    147      -8.6012      1.00000
    148      -8.6014      1.00000
    149      -8.5780      1.00000
    150      -8.5630      1.00000
    151      -8.4300      1.00000
    152      -8.4007      1.00000
    153      -8.3811      1.00000
    154      -8.3663      1.00000
    155      -8.3005      1.00000
    156      -8.2706      1.00000
    157      -8.2443      1.00000
    158      -8.2288      1.00000
    159      -8.2171      1.00000
    160      -8.0606      1.00000
    161      -7.9559      1.00000
    162      -7.9063      1.00000
    163      -7.8726      1.00000
    164      -7.8597      1.00000
    165      -7.8510      1.00000
    166      -7.8171      1.00000
    167      -7.7890      1.00000
    168      -7.7628      1.00000
    169      -7.7475      1.00000
    170      -7.7160      1.00000
    171      -7.5464      1.00000
    172      -7.4528      1.00000
    173      -7.4282      1.00000
    174      -7.3734      1.00000
    175      -7.3641      1.00000
    176      -7.1223      1.00000
    177      -7.0961      1.00000
    178      -7.0781      1.00000
    179      -7.0542      1.00000
    180      -7.0419      1.00000
    181      -7.0242      1.00000
    182      -6.9829      1.00000
    183      -6.8036      1.00000
    184      -6.7708      1.00000
    185      -6.7557      1.00000
    186      -6.7432      1.00000
    187      -6.6881      1.00000
    188      -6.6335      1.00000
    189      -6.6075      1.00000
    190      -6.4934      1.00000
    191      -6.4338      1.00000
    192      -6.4295      1.00000
    193      -6.2818      1.00000
    194      -6.2678      1.00000
    195      -6.2608      1.00000
    196      -6.2292      1.00000
    197      -6.2039      1.00000
    198      -6.1294      1.00000
    199      -6.0410      1.00000
    200      -5.9695      1.00000
    201      -5.9311      1.00000
    202      -5.9051      1.00000
    203      -5.8927      1.00000
    204      -5.8581      1.00000
    205      -5.8229      1.00000
    206      -5.7961      1.00000
    207      -5.7680      1.00000
    208      -5.7208      1.00000
    209      -5.7003      1.00000
    210      -5.6631      1.00000
    211      -5.6523      1.00000
    212      -5.6361      1.00000
    213      -5.6151      1.00000
    214      -5.5840      1.00000
    215      -5.5727      1.00000
    216      -5.4985      1.00000
    217      -5.4566      1.00000
    218      -5.4554      1.00000
    219      -5.4235      1.00000
    220      -5.4068      1.00000
    221      -5.3802      1.00000
    222      -5.3690      1.00000
    223      -5.3568      1.00000
    224      -5.3409      1.00000
    225      -5.3366      1.00000
    226      -5.3178      1.00000
    227      -5.3006      1.00000
    228      -5.3006      1.00000
    229      -5.2889      1.00000
    230      -5.2740      1.00000
    231      -5.0984      1.00000
    232      -4.9007      1.00000
    233      -2.9753      1.00000
    234      -2.8702      0.00000
    235      -2.6962      0.00000
    236      -2.2887      0.00000
    237      -2.2711      0.00000
    238      -2.1330      0.00000
    239      -2.0185      0.00000
    240      -1.8581      0.00000
    241      -1.7454      0.00000
    242      -1.6751      0.00000
    243      -1.6318      0.00000
    244      -1.6065      0.00000
    245      -1.5850      0.00000
    246      -1.4877      0.00000
    247      -1.3761      0.00000
    248      -0.8865      0.00000
    249      -0.3420      0.00000
    250      -0.1952      0.00000
    251      -0.1766      0.00000
    252      -0.1542      0.00000
    253      -0.1452      0.00000
    254      -0.1309      0.00000
    255      -0.1202      0.00000
    256       0.0854      0.00000
    257       0.1296      0.00000
    258       0.1375      0.00000
    259       0.2106      0.00000
    260       0.2434      0.00000
    261       0.2897      0.00000
    262       0.3750      0.00000
    263       0.7314      0.00000
    264       0.8304      0.00000
    265       0.8618      0.00000
    266       0.9427      0.00000
    267       1.1554      0.00000
    268       1.2106      0.00000
    269       1.2566      0.00000
    270       1.3075      0.00000
    271       1.3959      0.00000
    272       1.5169      0.00000
    273       1.5399      0.00000
    274       1.5942      0.00000
    275       1.6199      0.00000
    276       1.7126      0.00000
    277       1.7367      0.00000
    278       1.7746      0.00000
    279       1.8200      0.00000
    280       1.8573      0.00000
    281       1.8667      0.00000
    282       1.8960      0.00000
    283       1.9182      0.00000
    284       1.9392      0.00000
    285       1.9589      0.00000
    286       1.9909      0.00000
    287       1.9989      0.00000
    288       2.0184      0.00000
    289       2.0664      0.00000
    290       2.0825      0.00000
    291       2.1362      0.00000
    292       2.1837      0.00000
    293       2.1959      0.00000
    294       2.2425      0.00000
    295       2.3420      0.00000
    296       2.3699      0.00000
    297       2.4071      0.00000
    298       2.4602      0.00000
    299       2.4920      0.00000
    300       2.5296      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.057  -0.003   0.000  -0.002   0.000 -14.186  -0.003   0.000
 -0.003 -14.040   0.002   0.000   0.000  -0.003 -14.170   0.002
  0.000   0.002 -14.046  -0.004   0.005   0.000   0.002 -14.175
 -0.002   0.000  -0.004 -14.046  -0.002  -0.002   0.000  -0.004
  0.000   0.000   0.005  -0.002 -14.049   0.000   0.000   0.004
-14.186  -0.003   0.000  -0.002   0.000 -14.253  -0.003   0.000
 -0.003 -14.170   0.002   0.000   0.000  -0.003 -14.238   0.002
  0.000   0.002 -14.175  -0.004   0.004   0.000   0.002 -14.243
 -0.002   0.000  -0.004 -14.175  -0.002  -0.002   0.000  -0.004
  0.000   0.000   0.004  -0.002 -14.178   0.000   0.000   0.004
  0.000   0.000  -0.000  -0.000   0.001   0.000   0.000   0.000
  0.001   0.001  -0.000  -0.000   0.001   0.001   0.001   0.000
 -0.001   0.003   0.004  -0.000   0.007  -0.001   0.002   0.004
 -0.000  -0.004   0.001  -0.000  -0.003  -0.000  -0.004   0.001
 -0.004  -0.000   0.001  -0.002  -0.001  -0.004  -0.000   0.001
 -0.001   0.002   0.004  -0.000   0.007  -0.001   0.002   0.004
 -0.000  -0.004   0.001  -0.001  -0.002  -0.000  -0.004   0.001
 -0.005  -0.000   0.001  -0.002  -0.001  -0.005  -0.000   0.001
 pseudopotential strength for first ion, spin component:           2
-14.051  -0.005  -0.001  -0.003  -0.001 -14.181  -0.004  -0.001
 -0.005 -14.035   0.003   0.000   0.001  -0.004 -14.165   0.003
 -0.001   0.003 -14.041  -0.004   0.006  -0.001   0.003 -14.171
 -0.003   0.000  -0.004 -14.041  -0.002  -0.003   0.000  -0.004
 -0.001   0.001   0.006  -0.002 -14.043  -0.001   0.001   0.006
-14.181  -0.004  -0.001  -0.003  -0.001 -14.248  -0.004  -0.001
 -0.004 -14.165   0.003   0.000   0.001  -0.004 -14.234   0.003
 -0.001   0.003 -14.171  -0.004   0.006  -0.001   0.003 -14.239
 -0.003   0.000  -0.004 -14.171  -0.002  -0.003   0.000  -0.004
 -0.001   0.001   0.006  -0.002 -14.173  -0.001   0.001   0.005
  0.000   0.001   0.000   0.000   0.001   0.000   0.001   0.000
  0.000   0.001   0.000  -0.000   0.002   0.000   0.001   0.000
 -0.001   0.003   0.005  -0.000   0.007  -0.001   0.003   0.004
 -0.000  -0.004   0.001  -0.000  -0.003  -0.000  -0.004   0.001
 -0.005  -0.000   0.001  -0.002  -0.001  -0.004  -0.000   0.001
 -0.001   0.003   0.005  -0.000   0.007  -0.001   0.002   0.004
 -0.000  -0.004   0.001  -0.001  -0.002  -0.000  -0.004   0.001
 -0.005  -0.000   0.001  -0.002  -0.001  -0.005  -0.000   0.001
 total augmentation occupancy for first ion, spin component:           1
  3.104  -0.108   0.059  -0.719  -0.057  -1.107   0.112  -0.055   0.692   0.053  -0.038   0.004  -0.018  -0.038   0.235   0.002
 -0.108   4.903   0.895   0.096  -0.149   0.112  -2.864  -0.876  -0.097   0.145  -0.026  -0.008   0.701   0.487  -0.035  -0.143
  0.059   0.895   3.431  -0.343   0.312  -0.055  -0.876  -1.436   0.331  -0.305  -0.079   0.003   0.435   0.128   0.103  -0.083
 -0.719   0.096  -0.343   5.186   0.129   0.692  -0.097   0.331  -3.135  -0.109   0.194  -0.038  -0.039   0.094  -0.875   0.008
 -0.057  -0.149   0.312   0.129   5.229   0.052   0.145  -0.305  -0.109  -3.176   0.139  -0.055   0.494  -0.778  -0.068  -0.091
 -1.107   0.112  -0.055   0.692   0.052   1.113  -0.116   0.050  -0.666  -0.048   0.040  -0.006   0.018   0.036  -0.219  -0.003
  0.112  -2.864  -0.876  -0.097   0.145  -0.116   2.827   0.855   0.098  -0.141   0.027   0.005  -0.675  -0.462   0.034   0.158
 -0.055  -0.876  -1.436   0.331  -0.305   0.050   0.855   1.442  -0.319   0.299   0.079  -0.008  -0.421  -0.125  -0.099   0.094
  0.692  -0.097   0.331  -3.135  -0.109  -0.666   0.098  -0.319   3.083   0.090  -0.193   0.046   0.038  -0.090   0.838  -0.009
  0.053   0.145  -0.305  -0.109  -3.176  -0.048  -0.141   0.299   0.090   3.123  -0.135   0.057  -0.480   0.747   0.064   0.105
 -0.038  -0.026  -0.079   0.194   0.139   0.040   0.027   0.079  -0.193  -0.135   2.710  -0.821   0.015   0.002   0.009   0.004
  0.004  -0.008   0.003  -0.038  -0.055  -0.006   0.005  -0.008   0.046   0.057  -0.821   0.278   0.014  -0.007  -0.005  -0.004
 -0.018   0.701   0.435  -0.039   0.494   0.018  -0.675  -0.421   0.038  -0.480   0.015   0.014   0.420   0.004   0.005  -0.101
 -0.038   0.487   0.128   0.094  -0.778   0.036  -0.462  -0.125  -0.090   0.747   0.002  -0.007   0.004   0.425  -0.024  -0.000
  0.235  -0.035   0.103  -0.875  -0.068  -0.219   0.034  -0.099   0.838   0.064   0.009  -0.005   0.005  -0.024   0.391  -0.001
  0.002  -0.143  -0.083   0.008  -0.091  -0.003   0.158   0.094  -0.009   0.105   0.004  -0.004  -0.101  -0.000  -0.001   0.028
  0.009  -0.117  -0.021  -0.019   0.164  -0.010   0.122   0.025   0.021  -0.179  -0.004   0.002  -0.000  -0.100   0.006  -0.000
 -0.062   0.008  -0.020   0.185   0.012   0.063  -0.009   0.022  -0.200  -0.013  -0.004   0.001  -0.001   0.006  -0.092   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.038  -0.025  -0.016  -0.018  -0.018  -0.031   0.021   0.014   0.016   0.015  -0.011  -0.000  -0.009   0.003  -0.001   0.001
 -0.025   0.032   0.012   0.000   0.008   0.021  -0.027  -0.010  -0.000  -0.006   0.011   0.001   0.009  -0.005  -0.000  -0.001
 -0.016   0.012   0.013   0.001   0.025   0.014  -0.010  -0.011  -0.001  -0.021   0.004   0.000   0.005  -0.002   0.001  -0.001
 -0.018   0.000   0.001   0.018  -0.001   0.016  -0.000  -0.001  -0.016   0.001   0.001   0.000  -0.000   0.001   0.001   0.000
 -0.018   0.008   0.025  -0.001   0.029   0.015  -0.006  -0.021   0.001  -0.023   0.004  -0.001   0.005  -0.002   0.001  -0.001
 -0.031   0.021   0.014   0.016   0.015   0.025  -0.018  -0.012  -0.014  -0.013   0.010  -0.000   0.008  -0.003   0.001  -0.001
  0.021  -0.027  -0.010  -0.000  -0.006  -0.018   0.023   0.008   0.000   0.005  -0.010  -0.000  -0.008   0.004   0.000   0.001
  0.014  -0.010  -0.011  -0.001  -0.021  -0.012   0.008   0.008   0.001   0.017  -0.003  -0.000  -0.004   0.002  -0.001   0.000
  0.016  -0.000  -0.001  -0.016   0.001  -0.014   0.000   0.001   0.013  -0.001  -0.001  -0.000   0.000  -0.001  -0.001   0.000
  0.015  -0.006  -0.021   0.001  -0.023  -0.013   0.005   0.017  -0.001   0.019  -0.004   0.001  -0.004   0.002  -0.001   0.001
 -0.011   0.011   0.004   0.001   0.004   0.010  -0.010  -0.003  -0.001  -0.004   0.002  -0.000   0.003  -0.002   0.001  -0.000
 -0.000   0.001   0.000   0.000  -0.001  -0.000  -0.000  -0.000  -0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.009   0.009   0.005  -0.000   0.005   0.008  -0.008  -0.004   0.000  -0.004   0.003  -0.000   0.002  -0.002   0.000  -0.000
  0.003  -0.005  -0.002   0.001  -0.002  -0.003   0.004   0.002  -0.001   0.002  -0.002   0.000  -0.002   0.001   0.000   0.000
 -0.001  -0.000   0.001   0.001   0.001   0.001   0.000  -0.001  -0.001  -0.001   0.001  -0.000   0.000   0.000  -0.000  -0.000
  0.001  -0.001  -0.001   0.000  -0.001  -0.001   0.001   0.000   0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.421   0.454   9.897  10.771
  2        0.421   0.455   9.897  10.773
  3        0.431   0.480   9.903  10.814
  4        0.424   0.464   9.898  10.786
  5        0.423   0.460   9.897  10.780
  6        0.423   0.459   9.897  10.779
  7        0.406   0.612   6.141   7.159
  8        0.328   0.435   6.047   6.810
  9        0.642   0.047   0.000   0.688
 10        0.641   0.047   0.000   0.689
 11        0.641   0.047   0.000   0.688
 12        0.641   0.047   0.000   0.689
 13        0.641   0.047   0.000   0.689
 14        0.641   0.047   0.000   0.688
 15        0.641   0.047   0.000   0.688
 16        0.642   0.048   0.000   0.689
 17        0.641   0.047   0.000   0.689
 18        0.641   0.047   0.000   0.688
 19        0.641   0.047   0.000   0.688
 20        0.641   0.047   0.000   0.689
 21        0.642   0.047   0.000   0.689
 22        0.642   0.047   0.000   0.689
 23        0.642   0.047   0.000   0.689
 24        0.642   0.047   0.000   0.689
 25        0.642   0.047   0.000   0.689
 26        0.642   0.047   0.000   0.689
 27        0.642   0.047   0.000   0.689
 28        0.642   0.047   0.000   0.689
 29        0.642   0.047   0.000   0.689
 30        0.642   0.047   0.000   0.689
 31        0.642   0.047   0.000   0.689
 32        0.642   0.047   0.000   0.689
 33        0.632   0.047   0.000   0.679
 34        0.641   0.043   0.000   0.685
 35        0.642   0.043   0.000   0.685
 36        0.641   0.043   0.000   0.684
 37        0.871   1.767   0.000   2.638
 38        0.871   1.768   0.000   2.639
 39        0.871   1.769   0.000   2.641
 40        0.872   1.769   0.000   2.641
 41        0.872   1.769   0.000   2.641
 42        0.872   1.769   0.000   2.640
 43        0.870   1.766   0.000   2.636
 44        0.873   1.769   0.000   2.642
 45        0.872   1.769   0.000   2.640
 46        0.871   1.767   0.000   2.638
 47        0.872   1.769   0.000   2.641
 48        0.872   1.770   0.000   2.642
 49        0.871   1.768   0.000   2.639
 50        0.871   1.767   0.000   2.638
 51        0.871   1.768   0.000   2.640
 52        0.872   1.769   0.000   2.640
 53        0.872   1.769   0.000   2.641
 54        0.871   1.769   0.000   2.640
 55        0.871   1.769   0.000   2.640
 56        0.871   1.766   0.000   2.637
 57        0.870   1.764   0.000   2.634
 58        0.872   1.770   0.000   2.642
 59        0.871   1.768   0.000   2.640
 60        0.871   1.769   0.000   2.640
 61        0.862   1.687   0.000   2.549
 62        0.866   1.767   0.000   2.633
 63        0.862   1.692   0.000   2.554
 64        0.867   1.768   0.000   2.635
 65        0.862   1.691   0.000   2.553
 66        0.867   1.768   0.000   2.635
 67        0.860   1.688   0.000   2.548
 68        0.866   1.762   0.000   2.628
 69        0.862   1.688   0.000   2.550
 70        0.867   1.766   0.000   2.633
 71        0.862   1.692   0.000   2.554
 72        0.867   1.769   0.000   2.636
 73        0.860   1.689   0.000   2.548
 74        0.865   1.769   0.000   2.634
 75        0.862   1.689   0.000   2.551
 76        0.866   1.771   0.000   2.637
 77        0.862   1.690   0.000   2.552
 78        0.866   1.772   0.000   2.639
 79        0.861   1.686   0.000   2.547
 80        0.865   1.770   0.000   2.636
 81        0.861   1.684   0.000   2.545
 82        0.865   1.770   0.000   2.635
 83        0.862   1.689   0.000   2.551
 84        0.866   1.771   0.000   2.637
 85        0.841   1.808   0.000   2.649
 86        1.552   3.463   0.000   5.015
 87        1.549   3.465   0.000   5.014
 88        1.572   3.548   0.000   5.120
 89        1.569   3.572   0.000   5.141
 90        1.567   3.574   0.000   5.141
 91        1.567   3.574   0.000   5.141
 92        1.567   3.575   0.000   5.141
 93        1.567   3.574   0.000   5.141
 94        1.568   3.569   0.000   5.137
 95        1.566   3.582   0.000   5.149
 96        1.569   3.573   0.000   5.142
 97        1.572   3.550   0.000   5.122
 98        1.567   3.574   0.000   5.141
 99        1.567   3.575   0.000   5.141
100        1.565   3.574   0.000   5.139
101        1.567   3.573   0.000   5.140
102        1.566   3.576   0.000   5.142
103        1.566   3.575   0.000   5.141
104        1.566   3.577   0.000   5.143
105        1.566   3.576   0.000   5.142
106        1.566   3.573   0.000   5.139
107        1.567   3.573   0.000   5.140
108        1.567   3.573   0.000   5.140
109        1.566   3.571   0.000   5.137
110        1.566   3.576   0.000   5.142
111        1.566   3.575   0.000   5.141
112        1.601   3.293   0.000   4.894
------------------------------------------------
tot      106.029 186.815  71.577 364.420
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.001   0.001   0.005   0.007
  2        0.001   0.002   0.005   0.007
  3        0.000   0.001   0.004   0.005
  4        0.001   0.002   0.005   0.008
  5        0.000   0.002   0.005   0.007
  6        0.000   0.002   0.005   0.007
  7        0.011   0.022   2.815   2.849
  8        0.017   0.058   3.542   3.617
  9        0.000   0.000   0.000   0.000
 10        0.000  -0.000   0.000   0.000
 11        0.000   0.000   0.000   0.000
 12        0.000   0.000   0.000   0.000
 13        0.000   0.000   0.000   0.000
 14        0.000   0.000   0.000   0.000
 15        0.000   0.000   0.000   0.000
 16       -0.000   0.000   0.000  -0.000
 17        0.000  -0.000   0.000   0.000
 18        0.000   0.000   0.000   0.000
 19        0.000   0.000   0.000   0.000
 20        0.000   0.000   0.000   0.000
 21        0.000   0.000   0.000   0.000
 22        0.000  -0.000   0.000   0.000
 23        0.000   0.000   0.000   0.000
 24        0.000   0.000   0.000   0.000
 25        0.000   0.000   0.000   0.000
 26        0.000   0.000   0.000   0.000
 27        0.000   0.000   0.000   0.000
 28        0.000   0.000   0.000   0.000
 29       -0.000   0.000   0.000   0.000
 30       -0.000   0.000   0.000   0.000
 31        0.000   0.000   0.000   0.000
 32        0.000   0.000   0.000   0.000
 33       -0.000  -0.000   0.000  -0.000
 34        0.000  -0.000   0.000   0.000
 35        0.000  -0.000   0.000   0.000
 36       -0.000  -0.000   0.000  -0.000
 37        0.000   0.001   0.000   0.001
 38        0.000  -0.000   0.000  -0.000
 39       -0.000   0.000   0.000  -0.000
 40       -0.000   0.000   0.000   0.000
 41       -0.000   0.000   0.000   0.000
 42       -0.000   0.000   0.000   0.000
 43        0.000   0.001   0.000   0.001
 44       -0.000  -0.000   0.000  -0.000
 45        0.000  -0.000   0.000  -0.000
 46        0.000   0.000   0.000   0.000
 47       -0.000   0.000   0.000  -0.000
 48       -0.000   0.000   0.000   0.000
 49        0.000  -0.001   0.000  -0.001
 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   0.001   0.000   0.001
 58        0.000   0.001   0.000   0.001
 59        0.000   0.000   0.000   0.000
 60        0.000   0.000   0.000   0.000
 61        0.000  -0.002   0.000  -0.002
 62        0.000  -0.001   0.000  -0.000
 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   0.001   0.000   0.001
 67        0.001   0.004   0.000   0.005
 68       -0.000  -0.001   0.000  -0.001
 69        0.000   0.000   0.000   0.000
 70        0.001   0.002   0.000   0.003
 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  -0.005
 74        0.001   0.003   0.000   0.004
 75       -0.000  -0.000   0.000  -0.000
 76        0.000   0.000   0.000   0.000
 77       -0.000  -0.000   0.000  -0.000
 78        0.000   0.000   0.000   0.000
 79        0.001   0.003   0.000   0.004
 80        0.001   0.002   0.000   0.003
 81        0.001   0.005   0.000   0.006
 82        0.001   0.003   0.000   0.004
 83       -0.000  -0.000   0.000  -0.000
 84        0.000   0.000   0.000   0.000
 85       -0.000  -0.001   0.000  -0.002
 86        0.009   0.099   0.000   0.107
 87        0.006   0.106   0.000   0.112
 88        0.003   0.035   0.000   0.038
 89        0.000   0.006   0.000   0.007
 90        0.000   0.002   0.000   0.002
 91        0.000   0.002   0.000   0.002
 92        0.000   0.003   0.000   0.004
 93        0.000   0.003   0.000   0.004
 94        0.001   0.002   0.000   0.003
 95        0.000   0.005   0.000   0.005
 96        0.000   0.009   0.000   0.009
 97        0.004   0.033   0.000   0.037
 98        0.000   0.002   0.000   0.002
 99        0.000   0.002   0.000   0.002
100        0.006   0.071   0.000   0.077
101        0.000   0.000   0.000   0.000
102        0.000   0.002   0.000   0.002
103        0.000   0.002   0.000   0.002
104        0.000   0.002   0.000   0.002
105        0.000   0.001   0.000   0.001
106        0.005   0.056   0.000   0.061
107        0.000   0.006   0.000   0.006
108        0.000   0.006   0.000   0.006
109        0.004   0.054   0.000   0.059
110        0.000   0.001   0.000   0.002
111        0.000   0.001   0.000   0.001
112        0.006   0.420   0.000   0.426
------------------------------------------------
tot        0.085   1.038   6.384   7.507
 
    FORLOC:  cpu time    0.1235: real time    0.1235
    FORNL :  cpu time   22.5274: real time   22.5314
    STRESS:  cpu time   29.3263: real time   29.3322
    FORCOR:  cpu time    0.6701: real time    0.6703
    OFIELD:  cpu time    0.0017: real time    0.0017

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -5.73124

 E6    (eV) :    -3.9043
 E8    (eV) :    -1.8270
 % E8        : 31.88
    FORVDW:  cpu time    0.5050: real time    0.5051

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   285.83083   285.83083   285.83083
  Ewald   10541.53510 11198.47547 10882.45552   237.18931   405.25030   871.19818
  Hartree 19714.08541 20151.00514 19980.44209   133.21474   228.18906   765.70584
  E(xc)   -2144.98410 -2143.46925 -2144.67338     0.15626     0.65501     0.31052
  Local  -35173.74422-36237.69317-35772.55254  -361.04004  -614.42596 -1630.25903
  n-local -1146.52614 -1143.63404 -1145.88868    -0.94599    -2.31407    -0.05676
  augment   481.67747   474.57568   479.73969     0.41410    -0.31865    -0.70789
  Kinetic  7442.18638  7413.91914  7434.03388   -10.41480   -17.14838    -6.36184
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -3.46253    -3.44490    -3.34971    -0.01847    -0.03098    -0.06790
  -------------------------------------------------------------------------------------
  Total      -3.40180    -4.43512    -3.96229    -1.44489    -0.14367    -0.23887
  in kB      -1.23373    -1.60848    -1.43700    -0.52402    -0.05211    -0.08663
  external pressure =       -1.43 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     4417.73
      direct lattice vectors                 reciprocal lattice vectors
    18.409100000  0.000000000  0.000000000     0.054320961 -0.031401421 -0.022214975
     9.221932708 15.952916495  0.000000000     0.000000000  0.062684463 -0.022130727
     9.221888300  5.310834003 15.042740287     0.000000000  0.000000000  0.066477250

  length of vectors
    18.409100000 18.426600000 18.426400000     0.066560658  0.066476394  0.066477250


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.573E+02 0.690E+03 -.268E+03   0.573E+02 -.688E+03 0.267E+03   0.319E-01 -.222E+01 0.524E+00
   -.838E+02 -.282E+02 0.715E+03   0.837E+02 0.285E+02 -.713E+03   0.584E-01 -.215E+00 -.235E+01
   -.613E+03 -.363E+03 -.256E+03   0.610E+03 0.362E+03 0.255E+03   0.293E+01 0.965E+00 0.575E+00
   -.251E+02 -.606E+03 0.240E+03   0.253E+02 0.605E+03 -.240E+03   -.200E+00 0.126E+01 -.262E+00
   0.509E+03 0.333E+03 0.240E+03   -.508E+03 -.332E+03 -.239E+03   -.981E+00 -.970E+00 -.527E+00
   -.290E+02 0.221E+02 -.649E+03   0.289E+02 -.220E+02 0.648E+03   0.467E-01 -.119E+00 0.143E+01
   0.424E+03 -.311E+03 -.230E+03   -.421E+03 0.311E+03 0.229E+03   -.237E+01 0.151E+01 0.113E+01
   -.397E+03 0.257E+03 0.177E+03   0.396E+03 -.255E+03 -.177E+03   0.136E+01 -.155E+01 -.507E+00
   0.441E+02 -.819E+02 -.895E+01   -.442E+02 0.876E+02 0.747E+01   0.114E+00 -.570E+01 0.149E+01
   -.452E+02 0.831E+02 -.528E+01   0.498E+02 -.862E+02 0.350E+01   -.467E+01 0.315E+01 0.179E+01
   0.435E+02 0.255E+02 0.765E+02   -.482E+02 -.283E+02 -.788E+02   0.471E+01 0.273E+01 0.228E+01
   -.482E+02 -.277E+02 -.750E+02   0.485E+02 0.279E+02 0.809E+02   -.342E+00 -.191E+00 -.590E+01
   -.270E+01 0.577E+02 -.755E+02   0.270E+01 -.580E+02 0.814E+02   -.210E-02 0.367E+00 -.590E+01
   -.506E+01 -.504E+02 0.795E+02   0.505E+01 0.559E+02 -.819E+02   0.492E-02 -.544E+01 0.231E+01
   0.925E+02 -.204E+01 -.142E+01   -.976E+02 -.385E+00 -.288E+00   0.508E+01 0.242E+01 0.171E+01
   -.921E+02 -.509E+01 -.324E+01   0.971E+02 0.248E+01 0.138E+01   -.499E+01 0.262E+01 0.186E+01
   -.461E+02 0.192E+02 0.813E+02   0.509E+02 -.219E+02 -.837E+02   -.469E+01 0.274E+01 0.234E+01
   0.448E+02 -.368E+02 -.753E+02   -.449E+02 0.373E+02 0.812E+02   0.144E+00 -.492E+00 -.587E+01
   0.438E+02 0.810E+02 -.109E+01   -.485E+02 -.840E+02 -.738E+00   0.471E+01 0.305E+01 0.183E+01
   -.483E+02 -.796E+02 -.101E+01   0.487E+02 0.853E+02 -.774E+00   -.347E+00 -.562E+01 0.179E+01
   -.407E+02 0.827E+02 0.118E+01   0.408E+02 -.884E+02 0.271E+00   -.129E+00 0.570E+01 -.145E+01
   0.457E+02 -.797E+02 -.119E+01   -.505E+02 0.829E+02 0.284E+01   0.473E+01 -.313E+01 -.165E+01
   0.460E+02 0.264E+02 0.750E+02   -.464E+02 -.266E+02 -.809E+02   0.368E+00 0.199E+00 0.589E+01
   -.460E+02 -.264E+02 -.754E+02   0.507E+02 0.291E+02 0.777E+02   -.470E+01 -.272E+01 -.230E+01
   -.460E+02 -.796E+02 0.484E+00   0.507E+02 0.827E+02 0.133E+01   -.470E+01 -.307E+01 -.181E+01
   0.461E+02 0.797E+02 -.148E-01   -.464E+02 -.854E+02 0.179E+01   0.366E+00 0.561E+01 -.178E+01
   -.410E+02 0.269E+02 0.787E+02   0.412E+02 -.274E+02 -.846E+02   -.150E+00 0.511E+00 0.587E+01
   0.469E+02 -.289E+02 -.744E+02   -.516E+02 0.316E+02 0.768E+02   0.473E+01 -.261E+01 -.237E+01
   0.912E+02 -.244E+01 -.175E+01   -.962E+02 0.502E+01 0.357E+01   0.498E+01 -.258E+01 -.182E+01
   -.917E+02 -.241E+01 -.971E+00   0.968E+02 0.482E+01 0.267E+01   -.510E+01 -.242E+01 -.170E+01
   -.144E+01 -.519E+02 0.767E+02   0.142E+01 0.523E+02 -.826E+02   0.229E-01 -.387E+00 0.589E+01
   -.101E+01 0.548E+02 -.753E+02   0.100E+01 -.602E+02 0.777E+02   0.588E-02 0.542E+01 -.233E+01
   0.549E+02 0.201E+02 -.329E+01   -.530E+02 -.176E+02 0.796E+01   -.187E+01 -.252E+01 -.469E+01
   0.890E+02 0.495E+02 0.771E+01   -.938E+02 -.521E+02 -.664E+01   0.474E+01 0.255E+01 -.110E+01
   0.210E+02 0.583E+02 0.477E+02   -.173E+02 -.620E+02 -.495E+02   -.371E+01 0.364E+01 0.173E+01
   0.500E+02 -.437E+01 0.688E+02   -.508E+02 0.815E+01 -.727E+02   0.770E+00 -.380E+01 0.387E+01
   0.112E+03 -.171E+03 -.416E+02   -.112E+03 0.173E+03 0.414E+02   0.266E+00 -.187E+01 0.295E+00
   -.827E+02 0.191E+03 -.333E+02   0.841E+02 -.192E+03 0.327E+02   -.142E+01 0.129E+01 0.614E+00
   0.804E+02 0.474E+02 0.179E+03   -.819E+02 -.483E+02 -.180E+03   0.148E+01 0.867E+00 0.100E+01
   -.121E+03 -.694E+02 -.153E+03   0.121E+03 0.696E+02 0.155E+03   -.332E+00 -.208E+00 -.196E+01
   -.130E+02 0.149E+03 -.153E+03   0.130E+02 -.149E+03 0.155E+03   0.180E-01 0.384E+00 -.196E+01
   -.186E+02 -.868E+02 0.188E+03   0.186E+02 0.885E+02 -.189E+03   -.336E-02 -.172E+01 0.102E+01
   0.206E+03 -.250E+02 -.176E+02   -.208E+03 0.244E+02 0.172E+02   0.173E+01 0.586E+00 0.409E+00
   -.196E+03 -.309E+02 -.209E+02   0.198E+03 0.301E+02 0.203E+02   -.188E+01 0.802E+00 0.572E+00
   -.829E+02 0.186E+02 0.193E+03   0.844E+02 -.196E+02 -.194E+03   -.146E+01 0.102E+01 0.102E+01
   0.115E+03 -.104E+03 -.151E+03   -.115E+03 0.104E+03 0.153E+03   0.273E+00 -.330E+00 -.189E+01
   0.811E+02 0.186E+03 -.140E+02   -.826E+02 -.187E+03 0.135E+02   0.148E+01 0.123E+01 0.485E+00
   -.121E+03 -.166E+03 -.136E+02   0.121E+03 0.168E+03 0.132E+02   -.334E+00 -.192E+01 0.459E+00
   -.101E+03 0.178E+03 0.341E+01   0.102E+03 -.180E+03 -.314E+01   -.408E+00 0.177E+01 -.255E+00
   0.885E+02 -.179E+03 -.207E+01   -.899E+02 0.180E+03 0.247E+01   0.140E+01 -.133E+01 -.382E+00
   0.111E+03 0.644E+02 0.155E+03   -.112E+03 -.647E+02 -.157E+03   0.447E+00 0.255E+00 0.186E+01
   -.902E+02 -.517E+02 -.175E+03   0.916E+02 0.525E+02 0.176E+03   -.139E+01 -.808E+00 -.109E+01
   -.904E+02 -.181E+03 0.105E+02   0.918E+02 0.183E+03 -.101E+02   -.139E+01 -.130E+01 -.409E+00
   0.112E+03 0.169E+03 0.949E+01   -.112E+03 -.171E+03 -.911E+01   0.444E+00 0.184E+01 -.374E+00
   -.100E+03 0.537E+02 0.170E+03   0.101E+03 -.541E+02 -.171E+03   -.416E+00 0.347E+00 0.181E+01
   0.932E+02 -.686E+02 -.169E+03   -.946E+02 0.694E+02 0.170E+03   0.139E+01 -.807E+00 -.112E+01
   0.201E+03 0.494E+01 0.353E+01   -.202E+03 -.439E+01 -.315E+01   0.179E+01 -.542E+00 -.376E+00
   -.201E+03 0.353E+01 0.390E+01   0.202E+03 -.307E+01 -.358E+01   -.181E+01 -.451E+00 -.311E+00
   -.948E+01 -.122E+03 0.161E+03   0.946E+01 0.122E+03 -.163E+03   0.153E-01 -.507E+00 0.187E+01
   -.745E+01 0.112E+03 -.174E+03   0.745E+01 -.114E+03 0.175E+03   0.264E-02 0.158E+01 -.109E+01
   0.171E+03 0.960E+02 -.224E+03   -.175E+03 -.980E+02 0.227E+03   0.442E+01 0.194E+01 -.273E+01
   0.583E+02 0.340E+02 -.929E+02   -.588E+02 -.343E+02 0.933E+02   0.523E+00 0.271E+00 -.375E+00
   -.204E+03 -.114E+03 0.156E+03   0.207E+03 0.116E+03 -.160E+03   -.379E+01 -.226E+01 0.323E+01
   -.702E+02 -.392E+02 0.525E+02   0.706E+02 0.395E+02 -.529E+02   -.417E+00 -.245E+00 0.350E+00
   -.333E+02 0.237E+03 0.157E+03   0.332E+02 -.241E+03 -.160E+03   0.822E-01 0.450E+01 0.319E+01
   -.227E+02 0.900E+02 0.555E+02   0.227E+02 -.905E+02 -.558E+02   0.127E-01 0.512E+00 0.364E+00
   0.194E+02 -.229E+03 -.162E+03   -.197E+02 0.233E+03 0.165E+03   0.361E+00 -.443E+01 -.315E+01
   0.132E+02 -.826E+02 -.581E+02   -.132E+02 0.830E+02 0.583E+02   0.620E-01 -.382E+00 -.278E+00
   0.167E+03 -.189E+03 0.155E+03   -.172E+03 0.191E+03 -.158E+03   0.438E+01 -.192E+01 0.274E+01
   0.589E+02 -.888E+02 0.582E+02   -.594E+02 0.890E+02 -.585E+02   0.492E+00 -.252E+00 0.360E+00
   -.202E+03 0.112E+03 -.158E+03   0.206E+03 -.114E+03 0.161E+03   -.378E+01 0.229E+01 -.322E+01
   -.700E+02 0.382E+02 -.538E+02   0.704E+02 -.384E+02 0.541E+02   -.419E+00 0.245E+00 -.347E+00
   -.184E+03 -.835E+02 0.147E+03   0.188E+03 0.862E+02 -.150E+03   -.441E+01 -.264E+01 0.325E+01
   -.548E+02 -.236E+02 0.428E+02   0.556E+02 0.240E+02 -.434E+02   -.763E+00 -.422E+00 0.578E+00
   0.185E+03 0.109E+03 -.152E+03   -.189E+03 -.112E+03 0.156E+03   0.416E+01 0.237E+01 -.341E+01
   0.593E+02 0.348E+02 -.494E+02   -.600E+02 -.352E+02 0.499E+02   0.687E+00 0.389E+00 -.564E+00
   0.185E+03 -.105E+03 0.153E+03   -.189E+03 0.108E+03 -.157E+03   0.416E+01 -.240E+01 0.338E+01
   0.597E+02 -.335E+02 0.498E+02   -.604E+02 0.339E+02 -.503E+02   0.682E+00 -.396E+00 0.552E+00
   -.178E+03 0.106E+03 -.127E+03   0.183E+03 -.108E+03 0.130E+03   -.427E+01 0.232E+01 -.350E+01
   -.499E+02 0.251E+02 -.370E+02   0.507E+02 -.255E+02 0.376E+02   -.752E+00 0.405E+00 -.617E+00
   -.127E+02 0.202E+03 0.143E+03   0.125E+02 -.207E+03 -.146E+03   0.156E+00 0.501E+01 0.333E+01
   -.203E-01 0.591E+02 0.420E+02   -.233E-01 -.600E+02 -.426E+02   0.331E-01 0.898E+00 0.626E+00
   -.424E+01 -.210E+03 -.151E+03   0.429E+01 0.214E+03 0.154E+03   -.506E-01 -.478E+01 -.341E+01
   -.690E+01 -.612E+02 -.464E+02   0.691E+01 0.619E+02 0.469E+02   -.530E-02 -.790E+00 -.557E+00
   0.214E+03 0.123E+03 0.119E+03   -.213E+03 -.122E+03 -.118E+03   -.332E+00 -.456E+00 -.852E+00
   -.106E+02 -.734E+02 -.557E+02   0.977E+01 0.752E+02 0.570E+02   0.876E+00 -.183E+01 -.126E+01
   -.813E+02 0.461E+02 0.384E+02   0.816E+02 -.457E+02 -.385E+02   -.300E+00 -.419E+00 0.113E+00
   0.268E+03 -.215E+03 -.408E+03   -.272E+03 0.256E+03 0.415E+03   0.380E+01 -.410E+02 -.738E+01
   0.936E+02 0.471E+03 -.253E+03   -.729E+02 -.507E+03 0.243E+03   -.206E+02 0.357E+02 0.987E+01
   -.140E+03 -.543E+02 0.481E+03   0.115E+03 0.382E+02 -.510E+03   0.255E+02 0.161E+02 0.291E+02
   -.446E+03 -.262E+03 -.496E+02   0.463E+03 0.272E+03 0.865E+02   -.162E+02 -.101E+02 -.369E+02
   -.357E+02 0.525E+03 -.557E+02   0.352E+02 -.544E+03 0.929E+02   0.474E+00 0.187E+02 -.372E+02
   -.688E+02 0.130E+03 0.497E+03   0.698E+02 -.101E+03 -.527E+03   -.966E+00 -.288E+02 0.301E+02
   0.325E+03 -.284E+03 -.202E+03   -.364E+03 0.275E+03 0.196E+03   0.395E+02 0.924E+01 0.637E+01
   -.310E+03 -.333E+03 -.232E+03   0.351E+03 0.330E+03 0.230E+03   -.411E+02 0.270E+01 0.227E+01
   0.759E+02 -.106E+03 0.513E+03   -.548E+02 0.851E+02 -.544E+03   -.211E+02 0.205E+02 0.305E+02
   0.277E+03 -.450E+03 -.821E+02   -.282E+03 0.470E+03 0.119E+03   0.477E+01 -.197E+02 -.367E+02
   -.137E+03 0.439E+03 -.209E+03   0.112E+03 -.471E+03 0.203E+03   0.255E+02 0.327E+02 0.551E+01
   -.447E+03 -.131E+03 -.228E+03   0.463E+03 0.169E+03 0.225E+03   -.164E+02 -.380E+02 0.284E+01
   -.360E+03 0.175E+03 0.193E+03   0.372E+03 -.212E+03 -.189E+03   -.120E+02 0.370E+02 -.327E+01
   -.105E+03 -.413E+03 0.218E+03   0.807E+02 0.446E+03 -.215E+03   0.242E+02 -.339E+02 -.314E+01
   0.416E+03 0.248E+03 0.433E+02   -.432E+03 -.258E+03 -.800E+02   0.163E+02 0.962E+01 0.367E+02
   0.102E+03 0.644E+02 -.471E+03   -.771E+02 -.500E+02 0.501E+03   -.247E+02 -.144E+02 -.298E+02
   0.106E+03 -.421E+03 0.214E+03   -.815E+02 0.454E+03 -.210E+03   -.244E+02 -.330E+02 -.397E+01
   0.416E+03 0.125E+03 0.221E+03   -.433E+03 -.163E+03 -.218E+03   0.162E+02 0.379E+02 -.295E+01
   -.359E+03 0.240E+03 0.113E+03   0.373E+03 -.250E+03 -.148E+03   -.137E+02 0.102E+02 0.359E+02
   -.104E+03 0.580E+02 -.453E+03   0.791E+02 -.426E+02 0.483E+03   0.247E+02 -.154E+02 -.301E+02
   0.303E+03 0.288E+03 0.211E+03   -.344E+03 -.281E+03 -.207E+03   0.411E+02 -.656E+01 -.391E+01
   -.339E+03 0.244E+03 0.173E+03   0.378E+03 -.240E+03 -.170E+03   -.396E+02 -.466E+01 -.315E+01
   -.768E+00 -.478E+03 0.471E+02   0.303E+00 0.497E+03 -.839E+02   0.463E+00 -.187E+02 0.368E+02
   -.580E+01 -.112E+03 -.471E+03   0.593E+01 0.839E+02 0.501E+03   -.129E+00 0.285E+02 -.299E+02
   0.570E+03 0.240E+03 0.137E+03   -.582E+03 -.258E+03 -.149E+03   0.118E+02 0.179E+02 0.120E+02
 -----------------------------------------------------------------------------------------------
   -.580E+01 -.903E+01 -.757E+01   -.455E-12 0.455E-12 -.568E-13   0.592E+01 0.896E+01 0.753E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.15105      3.47807      4.40221         0.015564     -0.035631      0.002907
      9.16902      5.30470      1.82215         0.013138     -0.007431     -0.035141
     10.80368      6.23812      4.41008         0.032312      0.005564      0.004417
     27.62284     17.79604     10.61163         0.011822     -0.027448      0.001942
     26.01659     14.99781     10.59991         0.033747      0.005823      0.000627
     27.63322     15.93564     13.22499         0.013971     -0.010777     -0.022538
      7.38402      6.04524      4.31129         0.008067      0.021886      0.015578
     29.21651     14.92229     10.58059        -0.003948      0.004132     -0.003646
     23.01828      5.10081      7.08106         0.003589      0.002140      0.008903
     15.86960     17.27297      6.97614        -0.001010      0.000010      0.004828
     21.06056     12.14169     14.01975        -0.000809     -0.000261     -0.000904
     14.00172      8.08029      2.46954         0.000862      0.001739      0.002284
     18.43275     15.72962      2.47451        -0.002888      0.001116      0.006989
     18.42782      7.56728     14.01113        -0.003858      0.004724      0.000207
     25.31069      9.55002      6.76761        -0.002611     -0.002089     -0.000211
     11.19600      9.49718      6.72570         0.000711      0.000983     -0.000326
     15.87702     12.30122     13.99795         0.004099     -0.001501      0.002259
     23.00533      8.35349      2.47100         0.000990      0.009197      0.001410
     21.04941     17.26434      6.77632        -0.001072      0.000247     -0.000853
     13.99247      5.02004      6.79337        -0.001664      0.001095     -0.001451
     14.00675     16.22383      8.27965        -0.002586      0.005413      0.004008
     21.13878      4.04758      8.36087         0.003120      0.003051      0.008520
     22.82493     13.16877     12.55836         0.000651     -0.000236     -0.004160
     15.76866      9.10541      1.01158         0.002548      0.002821      0.000014
     15.75589      3.98641      8.25080        -0.000238      0.001316      0.000597
     22.81196     16.22826      8.23555        -0.001665     -0.004450      0.000505
     14.02382     13.18728     12.56300         0.003993     -0.001014      0.001379
     21.13667      9.21729      1.03881         0.001160      0.010654     -0.001527
     25.35687     11.59630      8.21556        -0.006362      0.000759      0.000808
     11.24600     11.53861      8.17024        -0.003632     -0.000313      0.000163
     18.42002      5.51893     12.56120        -0.003075      0.002405     -0.002543
     18.42701     13.68001      1.02667        -0.001699     -0.002345      0.003537
      5.90506      3.80910      1.76921        -0.010192     -0.018982     -0.017541
      4.59270      2.81074      1.07289        -0.010048     -0.011507     -0.026146
      6.27944      2.58985      0.51139        -0.009795     -0.010899     -0.023336
      5.38264      4.07734      0.08029        -0.005639     -0.006725     -0.016726
     23.05058      4.04615      7.35227         0.007646     -0.002549      0.012856
     15.01246     17.86352      7.29624         0.000217     -0.000958      0.006918
     21.92516     12.64261     14.45331         0.000286      0.000407      0.000847
     13.92563      8.03773      1.38401        -0.001391     -0.001213     -0.006582
     18.43157     15.81206      1.38870        -0.006133      0.002217     -0.006109
     18.42845      6.57091     14.45073        -0.004626      0.000708      0.002984
     26.25766      9.99047      7.07905        -0.002890     -0.001700      0.000132
     10.27117      9.96453      7.05826        -0.002259      0.001472      0.000743
     15.01768     12.80044     14.44268         0.001603      0.001872      0.000751
     23.04332      8.25795      1.38649         0.002058      0.007243     -0.003465
     21.91394     17.83934      7.10554         0.000471     -0.002354      0.003339
     13.91553      3.98250      7.11509         0.000702     -0.002383      0.002216
     13.97453     17.28024      8.01493        -0.004233      0.008637      0.009691
     22.00603      3.46071      8.06195         0.001365     -0.000711      0.016148
     22.90345     13.21164     13.64372         0.006404      0.002233      0.000746
     14.90476      8.60596      0.57550        -0.005033     -0.000969     -0.000426
     14.89224      3.40985      7.92268        -0.005304      0.002280     -0.000371
     22.89037     17.26573      7.91378        -0.002831      0.001309      0.000686
     13.98650     13.28662     13.64706        -0.001196      0.002354     -0.002445
     22.00516      8.73639      0.59086         0.005583      0.007054     -0.000497
     26.28338     11.12875      7.88481         0.003078      0.000544     -0.001628
     10.29881     11.09840      7.86127        -0.002094     -0.000550      0.000280
     18.42391      5.43501     13.64702        -0.004614     -0.004638      0.004368
     18.42788     14.67576      0.58564        -0.002180      0.001985      0.002938
      6.85203      3.87094      6.14860        -0.001883     -0.003500      0.010235
      5.74799      3.27581      6.96280         0.001500      0.002896      0.005621
     11.76893      6.77820      1.68166        -0.007882     -0.004011     -0.006721
     12.81947      7.39519      0.80730         0.006984      0.001420     -0.002894
      9.20558      2.35958      1.67226        -0.007328      0.002928     -0.005998
      9.20873      1.13563      0.80575        -0.007431     -0.001643      0.003707
      9.07943      8.17007      5.78686        -0.008235     -0.000261     -0.000763
      9.04826      9.39822      6.65818         0.000279      0.003985     -0.000632
      6.84258      7.05859      1.63599        -0.001117      0.001885     -0.000718
      5.74216      7.63071      0.79690        -0.002473      0.006894      0.000020
     11.76217      3.84288      5.82538        -0.002772     -0.009157      0.000381
     12.81052      3.22413      6.69994        -0.000994     -0.000910      0.000985
     30.16225     17.44606      9.19392         0.000037     -0.001719      0.008164
     31.27586     18.05082      8.40607        -0.000444      0.005387      0.008175
     25.06843     14.45642     13.35250         0.003749      0.003975      0.003955
     24.01206     13.85090     14.22087        -0.001551     -0.000610     -0.003944
     25.05214     17.40875      9.18758         0.003578      0.007544      0.003815
     23.99740     18.02361      8.32576         0.000808      0.003325      0.003101
     30.18642     14.45447     13.38121        -0.002542      0.004677     -0.004597
     31.28632     13.91473     14.23576         0.003309      0.003421      0.000281
     27.54223     12.91404      9.14354         0.003536     -0.000896      0.000212
     27.50857     11.69240      8.28306        -0.010749      0.000441      0.001279
     27.63308     18.89008     13.36615        -0.001495     -0.005799      0.002654
     27.64416     20.11093     14.23031        -0.004185      0.006235      0.002429
      5.53925      3.32056      0.85844        -0.009009     -0.014360     -0.023646
      9.18284      5.35488      3.79297         0.010015      0.000706     -0.002123
     27.66827     15.90775     11.23537         0.001147     -0.002713     -0.012856
      6.88662      5.15174      6.01051        -0.016511     -0.003737      0.024484
      7.69172      3.05555      5.64837         0.013323     -0.012829      0.013963
     10.79895      6.18976      1.10044         0.008346      0.007025     -0.001846
     11.93590      6.89233      2.94341         0.004111      0.009911      0.000566
      9.18985      2.17212      2.93456        -0.018952      0.000785      0.006590
      9.22436      3.48825      1.07626        -0.011465      0.003218     -0.002233
      7.98087      7.63727      5.41688         0.003443      0.010262      0.009143
     10.25241      7.76193      5.48872         0.014617      0.009693     -0.001349
      7.69535      6.33412      1.02961         0.016844     -0.003793      0.005144
      6.85619      7.33548      2.89185        -0.022336      0.008101      0.016322
     10.79118      3.10000      5.46546         0.003451     -0.003192      0.004022
     11.93354      5.06965      5.51098         0.010842      0.002641      0.005647
     30.24405     16.20405      9.50952        -0.009516      0.032890      0.016527
     29.19170     18.21365      9.51668         0.004993      0.001557      0.004111
     24.91057     14.35832     12.08822        -0.004109      0.001378      0.001043
     26.05020     15.02489     13.94106        -0.003925     -0.004806     -0.015342
     26.02740     18.15753      9.53400        -0.010759     -0.005759      0.006258
     24.89897     16.18174      9.51061        -0.005864     -0.003634      0.005297
     30.29804     14.31152     12.10885         0.014098     -0.004528      0.001594
     29.21602     15.03561     13.97212         0.005230      0.002108     -0.021947
     26.42493     13.42470      9.48642         0.002873     -0.002225     -0.007385
     28.69650     13.37475      9.47627        -0.029171      0.000472      0.001285
     27.62075     19.07205     12.10178        -0.002330      0.002972     -0.003388
     27.63564     17.75618     13.95679         0.001995      0.011757     -0.004895
      6.64562      4.82826      3.47677         0.003736     -0.036166     -0.012689
 -----------------------------------------------------------------------------------
    total drift:                                0.117942     -0.071851     -0.040963


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -767.26115520 eV

  energy  without entropy=     -767.26102979  energy(sigma->0) =     -767.26109249
 


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


    POTLOK:  cpu time    0.6657: real time    0.6659


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


 stress matrix after NEB project (eV)
     -3.40180     -1.44489     -0.23887
     -1.44489     -4.43512     -0.14367
     -0.23887     -0.14367     -3.96229
  FORCES: max atom, RMS     0.038990    0.014847
  FORCE total and by dimension    0.157121    0.036166
  Stress total and by dimension    7.160523    4.435118
 writing wavefunctions
     LOOP+:  cpu time  443.3934: real time  443.6134
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.421   0.454   9.897  10.771
  2        0.421   0.455   9.897  10.773
  3        0.431   0.480   9.903  10.814
  4        0.424   0.464   9.898  10.786
  5        0.423   0.460   9.897  10.780
  6        0.423   0.459   9.897  10.779
  7        0.406   0.612   6.141   7.159
  8        0.328   0.435   6.047   6.810
  9        0.642   0.047   0.000   0.688
 10        0.641   0.047   0.000   0.689
 11        0.641   0.047   0.000   0.688
 12        0.641   0.047   0.000   0.689
 13        0.641   0.047   0.000   0.689
 14        0.641   0.047   0.000   0.688
 15        0.641   0.047   0.000   0.688
 16        0.642   0.048   0.000   0.689
 17        0.641   0.047   0.000   0.689
 18        0.641   0.047   0.000   0.688
 19        0.641   0.047   0.000   0.688
 20        0.641   0.047   0.000   0.689
 21        0.642   0.047   0.000   0.689
 22        0.642   0.047   0.000   0.689
 23        0.642   0.047   0.000   0.689
 24        0.642   0.047   0.000   0.689
 25        0.642   0.047   0.000   0.689
 26        0.642   0.047   0.000   0.689
 27        0.642   0.047   0.000   0.689
 28        0.642   0.047   0.000   0.689
 29        0.642   0.047   0.000   0.689
 30        0.642   0.047   0.000   0.689
 31        0.642   0.047   0.000   0.689
 32        0.642   0.047   0.000   0.689
 33        0.632   0.047   0.000   0.679
 34        0.641   0.043   0.000   0.685
 35        0.642   0.043   0.000   0.685
 36        0.641   0.043   0.000   0.684
 37        0.871   1.767   0.000   2.638
 38        0.871   1.768   0.000   2.639
 39        0.871   1.769   0.000   2.641
 40        0.872   1.769   0.000   2.641
 41        0.872   1.769   0.000   2.641
 42        0.872   1.769   0.000   2.640
 43        0.870   1.766   0.000   2.636
 44        0.873   1.769   0.000   2.642
 45        0.872   1.769   0.000   2.640
 46        0.871   1.767   0.000   2.638
 47        0.872   1.769   0.000   2.641
 48        0.872   1.770   0.000   2.642
 49        0.871   1.768   0.000   2.639
 50        0.871   1.767   0.000   2.638
 51        0.871   1.768   0.000   2.640
 52        0.872   1.769   0.000   2.640
 53        0.872   1.769   0.000   2.641
 54        0.871   1.769   0.000   2.640
 55        0.871   1.769   0.000   2.640
 56        0.871   1.766   0.000   2.637
 57        0.870   1.764   0.000   2.634
 58        0.872   1.770   0.000   2.642
 59        0.871   1.768   0.000   2.640
 60        0.871   1.769   0.000   2.640
 61        0.862   1.687   0.000   2.549
 62        0.866   1.767   0.000   2.633
 63        0.862   1.692   0.000   2.554
 64        0.867   1.768   0.000   2.635
 65        0.862   1.691   0.000   2.553
 66        0.867   1.768   0.000   2.635
 67        0.860   1.688   0.000   2.548
 68        0.866   1.762   0.000   2.628
 69        0.862   1.688   0.000   2.550
 70        0.867   1.766   0.000   2.633
 71        0.862   1.692   0.000   2.554
 72        0.867   1.769   0.000   2.636
 73        0.860   1.689   0.000   2.548
 74        0.865   1.769   0.000   2.634
 75        0.862   1.689   0.000   2.551
 76        0.866   1.771   0.000   2.637
 77        0.862   1.690   0.000   2.552
 78        0.866   1.772   0.000   2.639
 79        0.861   1.686   0.000   2.547
 80        0.865   1.770   0.000   2.636
 81        0.861   1.684   0.000   2.545
 82        0.865   1.770   0.000   2.635
 83        0.862   1.689   0.000   2.551
 84        0.866   1.771   0.000   2.637
 85        0.841   1.808   0.000   2.649
 86        1.552   3.463   0.000   5.015
 87        1.549   3.465   0.000   5.014
 88        1.572   3.548   0.000   5.120
 89        1.569   3.572   0.000   5.141
 90        1.567   3.574   0.000   5.141
 91        1.567   3.574   0.000   5.141
 92        1.567   3.575   0.000   5.141
 93        1.567   3.574   0.000   5.141
 94        1.568   3.569   0.000   5.137
 95        1.566   3.582   0.000   5.149
 96        1.569   3.573   0.000   5.142
 97        1.572   3.550   0.000   5.122
 98        1.567   3.574   0.000   5.141
 99        1.567   3.575   0.000   5.141
100        1.565   3.574   0.000   5.139
101        1.567   3.573   0.000   5.140
102        1.566   3.576   0.000   5.142
103        1.566   3.575   0.000   5.141
104        1.566   3.577   0.000   5.143
105        1.566   3.576   0.000   5.142
106        1.566   3.573   0.000   5.139
107        1.567   3.573   0.000   5.140
108        1.567   3.573   0.000   5.140
109        1.566   3.571   0.000   5.137
110        1.566   3.576   0.000   5.142
111        1.566   3.575   0.000   5.141
112        1.601   3.293   0.000   4.894
------------------------------------------------
tot      106.029 186.815  71.577 364.420
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.001   0.001   0.005   0.007
  2        0.001   0.002   0.005   0.007
  3        0.000   0.001   0.004   0.005
  4        0.001   0.002   0.005   0.008
  5        0.000   0.002   0.005   0.007
  6        0.000   0.002   0.005   0.007
  7        0.011   0.022   2.815   2.849
  8        0.017   0.058   3.542   3.617
  9        0.000   0.000   0.000   0.000
 10        0.000  -0.000   0.000   0.000
 11        0.000   0.000   0.000   0.000
 12        0.000   0.000   0.000   0.000
 13        0.000   0.000   0.000   0.000
 14        0.000   0.000   0.000   0.000
 15        0.000   0.000   0.000   0.000
 16       -0.000   0.000   0.000  -0.000
 17        0.000  -0.000   0.000   0.000
 18        0.000   0.000   0.000   0.000
 19        0.000   0.000   0.000   0.000
 20        0.000   0.000   0.000   0.000
 21        0.000   0.000   0.000   0.000
 22        0.000  -0.000   0.000   0.000
 23        0.000   0.000   0.000   0.000
 24        0.000   0.000   0.000   0.000
 25        0.000   0.000   0.000   0.000
 26        0.000   0.000   0.000   0.000
 27        0.000   0.000   0.000   0.000
 28        0.000   0.000   0.000   0.000
 29       -0.000   0.000   0.000   0.000
 30       -0.000   0.000   0.000   0.000
 31        0.000   0.000   0.000   0.000
 32        0.000   0.000   0.000   0.000
 33       -0.000  -0.000   0.000  -0.000
 34        0.000  -0.000   0.000   0.000
 35        0.000  -0.000   0.000   0.000
 36       -0.000  -0.000   0.000  -0.000
 37        0.000   0.001   0.000   0.001
 38        0.000  -0.000   0.000  -0.000
 39       -0.000   0.000   0.000  -0.000
 40       -0.000   0.000   0.000   0.000
 41       -0.000   0.000   0.000   0.000
 42       -0.000   0.000   0.000   0.000
 43        0.000   0.001   0.000   0.001
 44       -0.000  -0.000   0.000  -0.000
 45        0.000  -0.000   0.000  -0.000
 46        0.000   0.000   0.000   0.000
 47       -0.000   0.000   0.000  -0.000
 48       -0.000   0.000   0.000   0.000
 49        0.000  -0.001   0.000  -0.001
 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   0.001   0.000   0.001
 58        0.000   0.001   0.000   0.001
 59        0.000   0.000   0.000   0.000
 60        0.000   0.000   0.000   0.000
 61        0.000  -0.002   0.000  -0.002
 62        0.000  -0.001   0.000  -0.000
 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   0.001   0.000   0.001
 67        0.001   0.004   0.000   0.005
 68       -0.000  -0.001   0.000  -0.001
 69        0.000   0.000   0.000   0.000
 70        0.001   0.002   0.000   0.003
 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  -0.005
 74        0.001   0.003   0.000   0.004
 75       -0.000  -0.000   0.000  -0.000
 76        0.000   0.000   0.000   0.000
 77       -0.000  -0.000   0.000  -0.000
 78        0.000   0.000   0.000   0.000
 79        0.001   0.003   0.000   0.004
 80        0.001   0.002   0.000   0.003
 81        0.001   0.005   0.000   0.006
 82        0.001   0.003   0.000   0.004
 83       -0.000  -0.000   0.000  -0.000
 84        0.000   0.000   0.000   0.000
 85       -0.000  -0.001   0.000  -0.002
 86        0.009   0.099   0.000   0.107
 87        0.006   0.106   0.000   0.112
 88        0.003   0.035   0.000   0.038
 89        0.000   0.006   0.000   0.007
 90        0.000   0.002   0.000   0.002
 91        0.000   0.002   0.000   0.002
 92        0.000   0.003   0.000   0.004
 93        0.000   0.003   0.000   0.004
 94        0.001   0.002   0.000   0.003
 95        0.000   0.005   0.000   0.005
 96        0.000   0.009   0.000   0.009
 97        0.004   0.033   0.000   0.037
 98        0.000   0.002   0.000   0.002
 99        0.000   0.002   0.000   0.002
100        0.006   0.071   0.000   0.077
101        0.000   0.000   0.000   0.000
102        0.000   0.002   0.000   0.002
103        0.000   0.002   0.000   0.002
104        0.000   0.002   0.000   0.002
105        0.000   0.001   0.000   0.001
106        0.005   0.056   0.000   0.061
107        0.000   0.006   0.000   0.006
108        0.000   0.006   0.000   0.006
109        0.004   0.054   0.000   0.059
110        0.000   0.001   0.000   0.002
111        0.000   0.001   0.000   0.001
112        0.006   0.420   0.000   0.426
------------------------------------------------
tot        0.085   1.038   6.384   7.507
 

 total amount of memory used by VASP on root node   286958. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      55643. kBytes
   fftplans  :      15965. kBytes
   grid      :      46623. kBytes
   one-center:        373. kBytes
   wavefun   :     138354. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      563.466
                            User time (sec):      560.260
                          System time (sec):        3.206
                         Elapsed time (sec):      565.378
  
                   Maximum memory used (kb):      496084.
                   Average memory used (kb):           0.
  
                          Minor page faults:       166590
                          Major page faults:            8
                 Voluntary context switches:         7331
