 vasp.5.4.1 05Feb16 (build Feb 21 2018 19:02:46) complex                        
  
 executed on             LinuxIFC date 2018.09.02  00:40:25
 running on  180 total cores
 distrk:  each k-point on  180 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  18 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  0.291  0.118  0.293-  85 1.96  88 1.96  82 1.99  94 1.99
   2  0.290  0.293  0.119-  92 1.96  89 1.96  82 1.99  86 1.99
   3  0.293  0.293  0.293-  91 1.95  82 1.96  87 1.96  95 1.96
   4  0.706  0.879  0.706- 106 1.96 100 1.96  97 1.97  83 1.99
   5  0.707  0.705  0.705-  98 1.96 101 1.96 104 1.97  83 1.99
   6  0.706  0.705  0.881- 103 1.96  99 1.96 107 1.96  83 1.99
   7  0.120  0.283  0.284- 108 1.88  82 1.94  93 2.04  84 2.04  90 2.08
   8  0.883  0.703  0.702-  83 1.95 102 1.96  96 1.96 105 1.97
   9  0.935  0.162  0.469-  34 1.09
  10  0.166  0.927  0.463-  35 1.09
  11  0.451  0.450  0.932-  36 1.09
  12  0.452  0.451  0.164-  37 1.09
  13  0.453  0.931  0.164-  38 1.09
  14  0.453  0.164  0.931-  39 1.09
  15  0.925  0.449  0.450-  40 1.09
  16  0.161  0.447  0.447-  41 1.09
  17  0.165  0.463  0.927-  42 1.09
  18  0.934  0.469  0.162-  43 1.09
  19  0.451  0.932  0.451-  44 1.09
  20  0.452  0.164  0.452-  45 1.09
  21  0.067  0.833  0.550-  46 1.09
  22  0.836  0.069  0.554-  47 1.09
  23  0.547  0.547  0.835-  48 1.09
  24  0.548  0.548  0.067-  49 1.09
  25  0.548  0.067  0.549-  50 1.09
  26  0.547  0.835  0.548-  51 1.09
  27  0.067  0.550  0.833-  52 1.09
  28  0.836  0.554  0.069-  53 1.09
  29  0.831  0.546  0.546-  54 1.09
  30  0.067  0.543  0.543-  55 1.09
  31  0.549  0.068  0.835-  56 1.09
  32  0.549  0.835  0.068-  57 1.09
  33  0.100  0.219  0.201- 108 0.97
  34  0.963  0.090  0.487-   9 1.09  47 1.39  59 1.40
  35  0.093  0.957  0.484-  10 1.09  46 1.39  59 1.40
  36  0.473  0.472  0.961-  11 1.09  48 1.39  61 1.40
  37  0.473  0.473  0.092-  12 1.09  49 1.39  61 1.40
  38  0.474  0.960  0.092-  13 1.09  57 1.39  63 1.40
  39  0.474  0.092  0.960-  14 1.09  56 1.39  63 1.40
  40  0.956  0.470  0.471-  15 1.09  54 1.39  65 1.40
  41  0.088  0.469  0.469-  16 1.09  55 1.39  65 1.40
  42  0.093  0.484  0.957-  17 1.09  52 1.39  67 1.40
  43  0.963  0.487  0.090-  18 1.09  53 1.39  67 1.40
  44  0.473  0.961  0.472-  19 1.09  51 1.39  69 1.40
  45  0.473  0.092  0.473-  20 1.09  50 1.39  69 1.40
  46  0.039  0.905  0.532-  21 1.09  35 1.39  71 1.40
  47  0.908  0.038  0.534-  22 1.09  34 1.39  71 1.40
  48  0.526  0.526  0.907-  23 1.09  36 1.39  73 1.40
  49  0.526  0.526  0.039-  24 1.09  37 1.39  73 1.40
  50  0.526  0.038  0.527-  25 1.09  45 1.39  75 1.40
  51  0.526  0.907  0.526-  26 1.09  44 1.39  75 1.40
  52  0.038  0.532  0.905-  27 1.09  42 1.39  77 1.40
  53  0.908  0.534  0.038-  28 1.09  43 1.39  77 1.41
  54  0.903  0.524  0.524-  29 1.09  40 1.39  79 1.41
  55  0.036  0.523  0.523-  30 1.09  41 1.39  79 1.40
  56  0.528  0.039  0.907-  31 1.09  39 1.39  81 1.40
  57  0.528  0.907  0.039-  32 1.09  38 1.39  81 1.40
  58  0.115  0.105  0.409-  85 1.28  84 1.28  59 1.50
  59  0.056  0.050  0.462-  34 1.40  35 1.40  58 1.50
  60  0.389  0.387  0.112-  86 1.27  87 1.28  61 1.50
  61  0.446  0.445  0.054-  36 1.40  37 1.40  60 1.50
  62  0.389  0.111  0.111-  88 1.28  89 1.28  63 1.50
  63  0.447  0.053  0.053-  38 1.40  39 1.40  62 1.50
  64  0.108  0.385  0.385-  90 1.27  91 1.28  65 1.50
  65  0.049  0.442  0.443-  40 1.40  41 1.40  64 1.50
  66  0.115  0.408  0.105-  92 1.28  93 1.28  67 1.49
  67  0.056  0.461  0.050-  43 1.40  42 1.40  66 1.49
  68  0.389  0.112  0.387-  94 1.27  95 1.28  69 1.50
  69  0.446  0.054  0.445-  44 1.40  45 1.40  68 1.50
  70  0.888  0.889  0.610-  97 1.28  96 1.28  71 1.49
  71  0.946  0.945  0.557-  46 1.40  47 1.40  70 1.49
  72  0.610  0.610  0.888-  99 1.28  98 1.28  73 1.49
  73  0.553  0.553  0.946-  49 1.40  48 1.40  72 1.49
  74  0.611  0.888  0.611- 100 1.28 101 1.28  75 1.50
  75  0.553  0.945  0.554-  50 1.40  51 1.40  74 1.50
  76  0.886  0.611  0.890- 103 1.28 102 1.28  77 1.49
  77  0.945  0.558  0.945-  52 1.40  53 1.41  76 1.49
  78  0.887  0.608  0.607- 104 1.28 105 1.29  79 1.49
  79  0.943  0.550  0.550-  55 1.40  54 1.41  78 1.49
  80  0.611  0.888  0.888- 107 1.28 106 1.28  81 1.50
  81  0.554  0.946  0.946-  56 1.40  57 1.40  80 1.50
  82  0.248  0.250  0.251-   7 1.94   3 1.96   2 1.99   1 1.99
  83  0.753  0.747  0.749-   8 1.95   6 1.99   5 1.99   4 1.99
  84  0.080  0.187  0.400-  58 1.28   7 2.04
  85  0.198  0.064  0.377-  58 1.28   1 1.96
  86  0.368  0.363  0.073-  60 1.27   2 1.99
  87  0.366  0.367  0.196-  60 1.28   3 1.96
  88  0.367  0.071  0.195-  62 1.28   1 1.96
  89  0.367  0.195  0.071-  62 1.28   2 1.96
  90  0.072  0.360  0.360-  64 1.27   7 2.08
  91  0.191  0.365  0.365-  64 1.28   3 1.95
  92  0.198  0.376  0.064-  66 1.28   2 1.96
  93  0.079  0.398  0.188-  66 1.28   7 2.04
  94  0.368  0.073  0.363-  68 1.27   1 1.99
  95  0.367  0.196  0.366-  68 1.28   3 1.96
  96  0.927  0.804  0.629-  70 1.28   8 1.96
  97  0.804  0.928  0.633-  70 1.28   4 1.97
  98  0.633  0.632  0.804-  72 1.28   5 1.96
  99  0.632  0.633  0.928-  72 1.28   6 1.96
 100  0.633  0.927  0.634-  74 1.28   4 1.96
 101  0.633  0.804  0.632-  74 1.28   5 1.96
 102  0.922  0.632  0.805-  76 1.28   8 1.96
 103  0.802  0.632  0.932-  76 1.28   6 1.96
 104  0.803  0.631  0.632-  78 1.28   5 1.97
 105  0.928  0.630  0.629-  78 1.29   8 1.97
 106  0.633  0.928  0.804-  80 1.28   4 1.96
 107  0.633  0.804  0.928-  80 1.28   6 1.96
 108  0.143  0.216  0.219-  33 0.97   7 1.88
 

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 =    108
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  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  25  48  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 =     467.0000    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.               =      40.90       276.04
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.774071  1.462781  8.152411  0.599185
  Thomas-Fermi vector in A             =   1.876049
 
 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           66
 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) 
   0.29079862  0.11844913  0.29328366
   0.29041466  0.29283162  0.11923958
   0.29282394  0.29327132  0.29347312
   0.70630702  0.87891566  0.70639789
   0.70653552  0.70473318  0.70549380
   0.70595273  0.70516734  0.88090200
   0.12002326  0.28291748  0.28368634
   0.88265958  0.70317257  0.70170460
   0.93471501  0.16211894  0.46949690
   0.16555634  0.92676386  0.46330455
   0.45099793  0.45035669  0.93213934
   0.45169208  0.45127013  0.16441020
   0.45276788  0.93114375  0.16427393
   0.45279565  0.16420026  0.93121664
   0.92520008  0.44910326  0.44978308
   0.16066965  0.44694431  0.44747299
   0.16508957  0.46276256  0.92653198
   0.93438401  0.46893024  0.16210544
   0.45112460  0.93200333  0.45063332
   0.45182706  0.16418017  0.45165175
   0.06727141  0.83281497  0.55013248
   0.83616910  0.06853415  0.55401475
   0.54704625  0.54718657  0.83502671
   0.54782334  0.54792116  0.06744316
   0.54769612  0.06722885  0.54850777
   0.54697297  0.83483648  0.54757377
   0.06685011  0.55017602  0.83265414
   0.83588179  0.55403491  0.06863842
   0.83077481  0.54570279  0.54590652
   0.06676157  0.54324929  0.54339102
   0.54891550  0.06789781  0.83476945
   0.54896178  0.83470957  0.06797764
   0.09959175  0.21886200  0.20146795
   0.96295134  0.08997474  0.48739059
   0.09336122  0.95687800  0.48416976
   0.47262371  0.47211893  0.96098581
   0.47303506  0.47264362  0.09223519
   0.47423303  0.96033396  0.09206700
   0.47423502  0.09199521  0.96040813
   0.95554579  0.47011901  0.47057782
   0.08835395  0.46903432  0.46936594
   0.09288879  0.48375463  0.95674855
   0.96267205  0.48692131  0.08995103
   0.47271964  0.96082562  0.47246046
   0.47312118  0.09200305  0.47305809
   0.03894022  0.90493801  0.53184858
   0.90835650  0.03810319  0.53431023
   0.52580871  0.52573661  0.90721303
   0.52624453  0.52618603  0.03853221
   0.52622852  0.03826068  0.52672717
   0.52581950  0.90700681  0.52618405
   0.03835441  0.53193063  0.90479858
   0.90804408  0.53423907  0.03814066
   0.90314430  0.52376389  0.52394377
   0.03623781  0.52250765  0.52256370
   0.52750454  0.03862017  0.90696972
   0.52752316  0.90690891  0.03868843
   0.11536393  0.10470234  0.40949919
   0.05581092  0.04967391  0.46206608
   0.38889687  0.38719635  0.11188055
   0.44599433  0.44517140  0.05381599
   0.38912186  0.11072541  0.11089535
   0.44706350  0.05322088  0.05330079
   0.10755238  0.38483067  0.38486206
   0.04862535  0.44240293  0.44278036
   0.11482389  0.40849805  0.10492038
   0.05555201  0.46132381  0.04966449
   0.38921427  0.11173929  0.38726920
   0.44614630  0.05366164  0.44544610
   0.88793266  0.88897188  0.61002582
   0.94603304  0.94514834  0.55732066
   0.61038998  0.61034057  0.88812941
   0.55301666  0.55300049  0.94567810
   0.61059955  0.88769561  0.61082421
   0.55305222  0.94537730  0.55355805
   0.88605994  0.61068309  0.89020549
   0.94539487  0.55770192  0.94506584
   0.88732840  0.60791109  0.60740462
   0.94308095  0.55047230  0.55025280
   0.61106269  0.88822810  0.88844451
   0.55435646  0.94570359  0.94576851
   0.24766731  0.25049862  0.25128001
   0.75302382  0.74684897  0.74895596
   0.08037279  0.18746420  0.40014983
   0.19809799  0.06397269  0.37727767
   0.36780512  0.36302681  0.07324530
   0.36618981  0.36661414  0.19577816
   0.36698826  0.07091832  0.19478034
   0.36722688  0.19462930  0.07119315
   0.07234560  0.36039126  0.36024819
   0.19105123  0.36514293  0.36486836
   0.19776090  0.37649878  0.06448825
   0.07935086  0.39834610  0.18797572
   0.36813296  0.07299906  0.36321640
   0.36665447  0.19565029  0.36644853
   0.92666162  0.80441940  0.62931818
   0.80385740  0.92848504  0.63333474
   0.63297040  0.63227645  0.80406892
   0.63242651  0.63295029  0.92751851
   0.63268345  0.92687247  0.63367843
   0.63344223  0.80364246  0.63244660
   0.92218654  0.63211979  0.80539249
   0.80208652  0.63220076  0.93155500
   0.80295615  0.63063876  0.63177319
   0.92811596  0.63029118  0.62865408
   0.63309290  0.92751025  0.80432686
   0.63304645  0.80419410  0.92792934
   0.14251386  0.21622074  0.21943608
 
 position of ions in cartesian coordinates  (Angst):
   9.15030000  3.44719000  4.41179000
   9.14636000  5.30478000  1.79369000
  10.80153000  6.23712000  4.41464000
  27.62210000 17.77283000 10.62616000
  26.01167000 14.98931000 10.61256000
  27.62254000 15.92780000 13.25118000
   7.43469000  6.01997000  4.26742000
  29.20462000 14.94429000 10.55556000
  23.03196000  5.07969000  7.06252000
  15.86684000 17.24512000  6.96937000
  21.05171000 12.13494000 14.02193000
  13.99300000  8.07223000  2.47318000
  18.43691000 15.72689000  2.47113000
  18.43738000  7.56501000 14.00805000
  25.32155000  9.55323000  6.76597000
  11.20602000  9.50652000  6.73122000
  15.85109000 12.30307000 13.93758000
  23.02053000  8.34172000  2.43851000
  21.05536000 17.26141000  6.77876000
  13.99687000  5.01780000  6.79408000
  13.99183000 16.20749000  8.27550000
  21.13420000  4.03560000  8.33390000
  22.81727000 13.16391000 12.56109000
  15.75978000  9.09912000  1.01453000
  15.76085000  3.98553000  8.25106000
  22.81775000 16.22615000  8.23701000
  13.98298000 13.19900000 12.52540000
  21.13008000  9.20300000  1.03251000
  25.36054000 11.60477000  8.21193000
  11.24992000 11.55227000  8.17409000
  18.42934000  5.51649000 12.55722000
  18.43041000 13.67707000  1.02257000
   5.70964000  4.56145000  3.03063000
  23.05147000  4.02381000  7.33169000
  15.00792000 17.83634000  7.28324000
  21.91653000 12.63531000 14.45586000
  13.91742000  8.02989000  1.38747000
  18.43537000 15.80908000  1.38494000
  18.43539000  6.56816000 14.44717000
  26.26576000  9.99893000  7.07878000
  10.28036000  9.97519000  7.06055000
  14.99418000 12.79843000 14.39212000
  23.04180000  8.24553000  1.35311000
  21.91999000 17.83713000  7.10710000
  13.92067000  3.98005000  7.11609000
  13.96678000 17.26096000  8.00046000
  22.00076000  3.44549000  8.03749000
  22.89419000 13.20509000 13.64697000
  14.89548000  8.59884000  0.57963000
  14.89765000  3.40773000  7.92342000
  22.89663000 17.26388000  7.91525000
  13.95545000 13.29108000 13.61065000
  21.99472000  8.72523000  0.57374000
  26.28794000 11.13814000  7.88155000
  10.30466000 11.11077000  7.86079000
  18.43101000  5.43287000 13.64331000
  18.43146000 14.67331000  0.58198000
   6.86566000  3.84509000  6.15999000
   5.74664000  3.24640000  6.95074000
  11.76169000  6.77109000  1.68299000
  12.81198000  7.38759000  0.80954000
   9.20715000  2.35534000  1.66817000
   9.21237000  1.13210000  0.80179000
   9.07798000  8.18311000  5.78938000
   9.05823000  9.40915000  6.66063000
   6.84851000  7.07395000  1.57829000
   5.73496000  7.62322000  0.74709000
  11.76689000  3.83929000  5.82559000
  12.81587000  3.22175000  6.70073000
  30.16967000 17.42144000  9.17646000
  31.27126000 18.03771000  8.38363000
  25.05548000 14.45342000 13.35990000
  24.00121000 13.84431000 14.22559000
  25.05981000 17.40532000  9.18847000
  24.00425000 18.02138000  8.32703000
  30.15262000 14.46991000 13.39113000
  31.26225000 13.91606000 14.21638000
  27.54245000 12.92378000  9.13703000
  27.51206000 11.70394000  8.27731000
  27.63343000 18.88821000 13.36464000
  27.64819000 20.10955000 14.22695000
   9.18669000  5.33069000  3.77994000
  27.65667000 15.89200000 11.26635000
   6.89851000  5.11573000  6.01935000
   7.71597000  3.02421000  5.67529000
  10.79423000  6.18033000  1.10181000
  11.92756000  6.88831000  2.94504000
   9.20617000  2.16580000  2.93003000
   9.21171000  3.48300000  1.07094000
   7.97749000  7.66251000  5.41912000
  10.24918000  7.76285000  5.48862000
   7.70735000  6.34874000  0.97008000
   6.86779000  7.35309000  2.82767000
  10.79973000  3.09353000  5.46377000
  11.93340000  5.06734000  5.51239000
  30.28081000 16.17504000  9.46667000
  29.20126000 18.17558000  9.52709000
  24.89826000 14.35693000 12.09540000
  26.03290000 15.02330000 13.95242000
  26.03840000 18.15168000  9.53226000
  24.90459000 16.17926000  9.51373000
  30.23323000 14.36146000 12.11531000
  29.18650000 15.03278000 14.01314000
  26.42355000 13.41577000  9.50360000
  28.69566000 13.39366000  9.45668000
  27.62552000 19.06814000 12.09928000
  27.62730000 17.75732000 13.95860000
   6.64114000  4.61474000  3.30092000
 


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


 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 :      6632     6564

 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   176110. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      30458. kBytes
   fftplans  :       9645. kBytes
   grid      :      28985. kBytes
   one-center:        186. kBytes
   wavefun   :      76836. kBytes
 
     INWAV:  cpu time   13.2808: real time   13.3019
 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          421 (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    0.0040: real time    0.0053


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


    POTLOK:  cpu time    0.4680: real time    0.5040
    SETDIJ:  cpu time    0.0200: real time    0.0212
    TRIAL :  cpu time   13.6689: real time   13.8737
    CORREC:  cpu time    4.7323: real time    4.7503
    CHARGE:  cpu time    1.2921: real time    1.2936
    --------------------------------------------
      LOOP:  cpu time   20.2173: real time   20.4881

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7420870E+03  (-0.5207522E-05)
 number of electron     467.0000015 magnetization       9.0000002
 augmentation part       79.4949711 magnetization       6.1012183

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       278.66618017
  Ewald energy   TEWEN  =     32462.20337825
  -Hartree energ DENC   =    -59523.85236860
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1848.33924722
  PAW double counting   =     44452.58909027   -45632.43574077
  entropy T*S    EENTRO =        -0.00005942
  eigenvalues    EBANDS =     -5358.19840792
  atomic energy  EATOM  =     30730.60171317
  ---------------------------------------------------
  free energy    TOTEN  =      -742.08696946 eV

  energy without entropy =     -742.08691005  energy(sigma->0) =     -742.08693976


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




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


    POTLOK:  cpu time    0.4600: real time    0.4584
    SETDIJ:  cpu time    0.0200: real time    0.0191
    TRIAL :  cpu time   13.7049: real time   13.7215
    CORREC:  cpu time    4.6603: real time    4.6660
    CHARGE:  cpu time    1.2921: real time    1.2919
    --------------------------------------------
      LOOP:  cpu time   20.1373: real time   20.1627

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4588936E-05  (-0.9310829E-06)
 number of electron     467.0000015 magnetization       9.0000002
 augmentation part       79.4949060 magnetization       6.1012074

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       278.66618017
  Ewald energy   TEWEN  =     32462.20337825
  -Hartree energ DENC   =    -59523.82345666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1848.33941827
  PAW double counting   =     44452.57312789   -45632.41847345
  entropy T*S    EENTRO =        -0.00005862
  eigenvalues    EBANDS =     -5358.22880227
  atomic energy  EATOM  =     30730.60171317
  ---------------------------------------------------
  free energy    TOTEN  =      -742.08697405 eV

  energy without entropy =     -742.08691544  energy(sigma->0) =     -742.08694474


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




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


    POTLOK:  cpu time    0.4560: real time    0.4557
    SETDIJ:  cpu time    0.0200: real time    0.0186
    TRIAL :  cpu time   13.9569: real time   13.9698
    CORREC:  cpu time    4.6683: real time    4.6742
    CHARGE:  cpu time    1.2921: real time    1.2932
    --------------------------------------------
      LOOP:  cpu time   20.3933: real time   20.4205

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8540082E-06  (-0.2589263E-05)
 number of electron     467.0000015 magnetization       9.0000002
 augmentation part       79.4947077 magnetization       6.1011821

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       278.66618017
  Ewald energy   TEWEN  =     32462.20337825
  -Hartree energ DENC   =    -59523.81124626
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1848.33880812
  PAW double counting   =     44452.54051892   -45632.38142220
  entropy T*S    EENTRO =        -0.00005332
  eigenvalues    EBANDS =     -5358.24484645
  atomic energy  EATOM  =     30730.60171317
  ---------------------------------------------------
  free energy    TOTEN  =      -742.08697491 eV

  energy without entropy =     -742.08692159  energy(sigma->0) =     -742.08694825


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




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


    POTLOK:  cpu time    0.4600: real time    0.4626
    SETDIJ:  cpu time    0.0200: real time    0.0194
    TRIAL :  cpu time   13.6769: real time   13.6895
    CORREC:  cpu time    4.6723: real time    4.6766
    CHARGE:  cpu time    1.2921: real time    1.2922
    --------------------------------------------
      LOOP:  cpu time   20.1253: real time   20.1465

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2219742E-05  (-0.7265680E-06)
 number of electron     467.0000015 magnetization       9.0000002
 augmentation part       79.4946798 magnetization       6.1011746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       278.66618017
  Ewald energy   TEWEN  =     32462.20337825
  -Hartree energ DENC   =    -59523.73318303
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1848.33737418
  PAW double counting   =     44452.42348229   -45632.25052503
  entropy T*S    EENTRO =        -0.00005211
  eigenvalues    EBANDS =     -5358.33534380
  atomic energy  EATOM  =     30730.60171317
  ---------------------------------------------------
  free energy    TOTEN  =      -742.08697713 eV

  energy without entropy =     -742.08692502  energy(sigma->0) =     -742.08695107


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




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


    POTLOK:  cpu time    0.4600: real time    0.4610
    SETDIJ:  cpu time    0.0200: real time    0.0180
    TRIAL :  cpu time   13.6769: real time   13.6911
    CORREC:  cpu time    4.6723: real time    4.6752
    CHARGE:  cpu time    1.2921: real time    1.2913
    --------------------------------------------
      LOOP:  cpu time   20.1213: real time   20.1443

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6600094E-06  (-0.5105630E-06)
 number of electron     467.0000015 magnetization       9.0000002
 augmentation part       79.4947602 magnetization       6.1011810

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       278.66618017
  Ewald energy   TEWEN  =     32462.20337825
  -Hartree energ DENC   =    -59523.72646393
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1848.33694029
  PAW double counting   =     44452.39929526   -45632.22406351
  entropy T*S    EENTRO =        -0.00004957
  eigenvalues    EBANDS =     -5358.34390538
  atomic energy  EATOM  =     30730.60171317
  ---------------------------------------------------
  free energy    TOTEN  =      -742.08697779 eV

  energy without entropy =     -742.08692822  energy(sigma->0) =     -742.08695300


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


  average scaling for gradient   1.0177


 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 -41.5881       2 -41.5835       3 -41.5651       4 -41.9009       5 -41.9143
       6 -41.8594       7 -54.1229       8 -53.2973       9 -40.9292      10 -40.8618
      11 -40.8581      12 -40.8574      13 -40.8466      14 -40.8495      15 -40.8900
      16 -40.8161      17 -40.8593      18 -40.9210      19 -40.8654      20 -40.8671
      21 -40.9547      22 -40.9512      23 -40.9011      24 -40.8977      25 -40.9119
      26 -40.9123      27 -40.9581      28 -40.9093      29 -40.9313      30 -40.9382
      31 -40.8946      32 -40.8904      33 -42.6648      34 -57.8088      35 -57.7636
      36 -57.7543      37 -57.7498      38 -57.7440      39 -57.7462      40 -57.7880
      41 -57.7272      42 -57.7616      43 -57.7925      44 -57.7645      45 -57.7612
      46 -57.8191      47 -57.8360      48 -57.7815      49 -57.7761      50 -57.7914
      51 -57.7949      52 -57.8156      53 -57.7965      54 -57.8243      55 -57.7998
      56 -57.7741      57 -57.7716      58 -60.4992      59 -58.0757      60 -60.5981
      61 -58.0542      62 -60.6136      63 -58.0504      64 -60.5366      65 -58.0601
      66 -60.5058      67 -58.0631      68 -60.6073      69 -58.0649      70 -60.8564
      71 -58.1500      72 -60.7927      73 -58.0936      74 -60.8139      75 -58.1140
      76 -60.7672      77 -58.1340      78 -60.8760      79 -58.1452      80 -60.7865
      81 -58.0918      82 -78.9018      83 -79.1840      84 -79.1727      85 -79.2729
      86 -79.2869      87 -79.3296      88 -79.3430      89 -79.3413      90 -79.1696
      91 -79.2436      92 -79.2777      93 -79.1996      94 -79.2955      95 -79.3359
      96 -79.6799      97 -79.6082      98 -79.5426      99 -79.5378     100 -79.5606
     101 -79.5619     102 -79.7029     103 -79.5111     104 -79.6276     105 -79.6847
     106 -79.5351     107 -79.5323     108 -78.1494
 
 
 
 E-fermi :  -2.8397     XC(G=0):  -3.0260     alpha+bet : -1.9268


 spin component 1

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -26.0830      1.00000
      2     -26.0594      1.00000
      3     -26.0189      1.00000
      4     -25.9948      1.00000
      5     -25.9688      1.00000
      6     -25.9583      1.00000
      7     -25.7923      1.00000
      8     -25.7625      1.00000
      9     -25.7535      1.00000
     10     -25.7213      1.00000
     11     -25.6976      1.00000
     12     -25.6617      1.00000
     13     -23.8632      1.00000
     14     -23.8463      1.00000
     15     -23.7993      1.00000
     16     -23.7787      1.00000
     17     -23.7555      1.00000
     18     -23.7357      1.00000
     19     -23.5979      1.00000
     20     -23.5769      1.00000
     21     -23.5382      1.00000
     22     -23.5140      1.00000
     23     -23.4637      1.00000
     24     -23.4407      1.00000
     25     -22.3166      1.00000
     26     -22.2603      1.00000
     27     -22.0232      1.00000
     28     -20.3635      1.00000
     29     -20.3408      1.00000
     30     -20.3343      1.00000
     31     -20.3309      1.00000
     32     -20.3253      1.00000
     33     -20.3157      1.00000
     34     -18.0431      1.00000
     35     -18.0256      1.00000
     36     -18.0145      1.00000
     37     -18.0051      1.00000
     38     -17.9960      1.00000
     39     -17.9901      1.00000
     40     -17.4504      1.00000
     41     -17.4296      1.00000
     42     -17.4179      1.00000
     43     -17.4135      1.00000
     44     -17.4097      1.00000
     45     -17.3982      1.00000
     46     -15.3801      1.00000
     47     -15.3275      1.00000
     48     -15.3193      1.00000
     49     -15.2995      1.00000
     50     -15.2778      1.00000
     51     -15.2703      1.00000
     52     -13.9387      1.00000
     53     -13.9181      1.00000
     54     -13.9161      1.00000
     55     -13.9047      1.00000
     56     -13.8988      1.00000
     57     -13.8906      1.00000
     58     -13.5298      1.00000
     59     -13.3994      1.00000
     60     -13.3541      1.00000
     61     -13.3410      1.00000
     62     -13.2628      1.00000
     63     -13.2626      1.00000
     64     -12.6697      1.00000
     65     -12.6088      1.00000
     66     -12.5967      1.00000
     67     -12.5906      1.00000
     68     -12.5572      1.00000
     69     -12.5530      1.00000
     70     -11.8691      1.00000
     71     -11.8448      1.00000
     72     -11.8128      1.00000
     73     -11.7594      1.00000
     74     -11.7163      1.00000
     75     -11.7063      1.00000
     76     -11.6934      1.00000
     77     -11.6435      1.00000
     78     -11.6399      1.00000
     79     -11.6307      1.00000
     80     -11.6005      1.00000
     81     -11.5647      1.00000
     82     -11.4467      1.00000
     83     -11.4409      1.00000
     84     -11.3593      1.00000
     85     -11.2684      1.00000
     86     -11.0764      1.00000
     87     -11.0371      1.00000
     88     -10.7860      1.00000
     89     -10.7713      1.00000
     90     -10.7600      1.00000
     91     -10.7571      1.00000
     92     -10.7286      1.00000
     93     -10.7082      1.00000
     94     -10.4032      1.00000
     95     -10.2461      1.00000
     96     -10.2247      1.00000
     97     -10.2203      1.00000
     98     -10.1997      1.00000
     99     -10.1769      1.00000
    100     -10.0499      1.00000
    101     -10.0321      1.00000
    102     -10.0043      1.00000
    103      -9.9915      1.00000
    104      -9.9848      1.00000
    105      -9.9583      1.00000
    106      -9.9345      1.00000
    107      -9.9261      1.00000
    108      -9.8611      1.00000
    109      -9.8570      1.00000
    110      -9.8222      1.00000
    111      -9.8135      1.00000
    112      -9.7826      1.00000
    113      -9.7723      1.00000
    114      -9.7710      1.00000
    115      -9.7463      1.00000
    116      -9.7318      1.00000
    117      -9.7285      1.00000
    118      -9.7240      1.00000
    119      -9.7137      1.00000
    120      -9.7021      1.00000
    121      -9.6855      1.00000
    122      -9.6232      1.00000
    123      -9.6103      1.00000
    124      -9.5225      1.00000
    125      -9.4602      1.00000
    126      -9.4417      1.00000
    127      -9.2908      1.00000
    128      -9.2852      1.00000
    129      -9.2701      1.00000
    130      -9.2590      1.00000
    131      -9.1707      1.00000
    132      -9.1533      1.00000
    133      -9.1300      1.00000
    134      -9.1286      1.00000
    135      -9.1253      1.00000
    136      -9.1184      1.00000
    137      -9.1019      1.00000
    138      -9.0995      1.00000
    139      -9.0197      1.00000
    140      -8.9951      1.00000
    141      -8.9816      1.00000
    142      -8.9420      1.00000
    143      -8.9128      1.00000
    144      -8.8899      1.00000
    145      -8.8779      1.00000
    146      -8.7307      1.00000
    147      -8.6341      1.00000
    148      -8.6053      1.00000
    149      -8.5958      1.00000
    150      -8.5709      1.00000
    151      -8.5190      1.00000
    152      -8.4804      1.00000
    153      -8.4124      1.00000
    154      -8.3584      1.00000
    155      -8.3252      1.00000
    156      -8.2965      1.00000
    157      -8.2581      1.00000
    158      -8.2332      1.00000
    159      -8.2296      1.00000
    160      -8.1543      1.00000
    161      -8.0923      1.00000
    162      -8.0624      1.00000
    163      -8.0048      1.00000
    164      -7.9528      1.00000
    165      -7.9277      1.00000
    166      -7.9089      1.00000
    167      -7.8545      1.00000
    168      -7.8239      1.00000
    169      -7.8060      1.00000
    170      -7.7957      1.00000
    171      -7.7449      1.00000
    172      -7.6781      1.00000
    173      -7.4249      1.00000
    174      -7.2949      1.00000
    175      -7.2571      1.00000
    176      -7.2440      1.00000
    177      -7.2300      1.00000
    178      -7.1075      1.00000
    179      -7.0746      1.00000
    180      -7.0525      1.00000
    181      -7.0432      1.00000
    182      -7.0281      1.00000
    183      -7.0095      1.00000
    184      -6.9624      1.00000
    185      -6.8712      1.00000
    186      -6.7732      1.00000
    187      -6.7592      1.00000
    188      -6.6703      1.00000
    189      -6.5644      1.00000
    190      -6.5036      1.00000
    191      -6.4969      1.00000
    192      -6.4567      1.00000
    193      -6.4422      1.00000
    194      -6.3933      1.00000
    195      -6.3452      1.00000
    196      -6.3362      1.00000
    197      -6.2527      1.00000
    198      -6.2170      1.00000
    199      -6.1194      1.00000
    200      -6.0489      1.00000
    201      -6.0284      1.00000
    202      -5.9280      1.00000
    203      -5.8878      1.00000
    204      -5.8669      1.00000
    205      -5.8416      1.00000
    206      -5.7787      1.00000
    207      -5.7612      1.00000
    208      -5.7288      1.00000
    209      -5.6915      1.00000
    210      -5.6892      1.00000
    211      -5.6125      1.00000
    212      -5.5855      1.00000
    213      -5.5575      1.00000
    214      -5.5280      1.00000
    215      -5.4792      1.00000
    216      -5.4651      1.00000
    217      -5.4460      1.00000
    218      -5.4310      1.00000
    219      -5.3867      1.00000
    220      -5.3761      1.00000
    221      -5.3633      1.00000
    222      -5.3582      1.00000
    223      -5.3204      1.00000
    224      -5.3136      1.00000
    225      -5.3029      1.00000
    226      -5.3003      1.00000
    227      -5.2943      1.00000
    228      -5.2913      1.00000
    229      -5.2794      1.00000
    230      -5.1400      1.00000
    231      -5.1349      1.00000
    232      -5.0004      1.00000
    233      -4.9296      1.00000
    234      -4.8200      1.00000
    235      -4.7308      1.00000
    236      -4.5468      1.00000
    237      -4.4015      1.00000
    238      -3.7781      1.00000
    239      -1.6821      0.00000
    240      -1.6695      0.00000
    241      -1.6622      0.00000
    242      -1.6152      0.00000
    243      -1.5672      0.00000
    244      -1.5593      0.00000
    245      -0.3930      0.00000
    246      -0.1759      0.00000
    247      -0.1578      0.00000
    248      -0.1496      0.00000
    249      -0.1429      0.00000
    250      -0.1297      0.00000
    251      -0.1179      0.00000
    252       0.0120      0.00000
    253       0.0692      0.00000
    254       0.0916      0.00000
    255       0.1546      0.00000
    256       0.2321      0.00000
    257       0.2778      0.00000
    258       0.3010      0.00000
    259       0.7200      0.00000
    260       0.8421      0.00000
    261       0.8973      0.00000
    262       0.9055      0.00000
    263       1.0029      0.00000
    264       1.0878      0.00000
    265       1.1557      0.00000
    266       1.2943      0.00000
    267       1.3755      0.00000
    268       1.3785      0.00000
    269       1.4832      0.00000
    270       1.5429      0.00000
    271       1.5854      0.00000
    272       1.6042      0.00000
    273       1.6636      0.00000
    274       1.7132      0.00000
    275       1.7375      0.00000
    276       1.8088      0.00000
    277       1.8597      0.00000
    278       1.8671      0.00000
    279       1.9128      0.00000
    280       1.9530      0.00000
    281       1.9972      0.00000
    282       2.0051      0.00000
    283       2.0397      0.00000
    284       2.0633      0.00000
    285       2.0771      0.00000
    286       2.1640      0.00000
    287       2.1901      0.00000
    288       2.2003      0.00000
    289       2.2118      0.00000
    290       2.2954      0.00000
    291       2.3554      0.00000
    292       2.3738      0.00000
    293       2.3955      0.00000
    294       2.4608      0.00000
    295       2.4674      0.00000
    296       2.5503      0.00000
    297       2.5931      0.00000
    298       2.6497      0.00000
    299       2.6876      0.00000
    300       2.7422      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -26.0830      1.00000
      2     -26.0594      1.00000
      3     -26.0189      1.00000
      4     -25.9948      1.00000
      5     -25.9688      1.00000
      6     -25.9583      1.00000
      7     -25.7923      1.00000
      8     -25.7625      1.00000
      9     -25.7535      1.00000
     10     -25.7213      1.00000
     11     -25.6976      1.00000
     12     -25.6617      1.00000
     13     -23.8632      1.00000
     14     -23.8463      1.00000
     15     -23.7993      1.00000
     16     -23.7787      1.00000
     17     -23.7555      1.00000
     18     -23.7357      1.00000
     19     -23.5979      1.00000
     20     -23.5769      1.00000
     21     -23.5382      1.00000
     22     -23.5140      1.00000
     23     -23.4637      1.00000
     24     -23.4407      1.00000
     25     -22.3166      1.00000
     26     -22.2603      1.00000
     27     -22.0232      1.00000
     28     -20.3635      1.00000
     29     -20.3408      1.00000
     30     -20.3341      1.00000
     31     -20.3311      1.00000
     32     -20.3253      1.00000
     33     -20.3157      1.00000
     34     -18.0424      1.00000
     35     -18.0250      1.00000
     36     -18.0104      1.00000
     37     -18.0092      1.00000
     38     -17.9965      1.00000
     39     -17.9909      1.00000
     40     -17.4504      1.00000
     41     -17.4296      1.00000
     42     -17.4179      1.00000
     43     -17.4135      1.00000
     44     -17.4097      1.00000
     45     -17.3982      1.00000
     46     -15.3594      1.00000
     47     -15.3328      1.00000
     48     -15.3195      1.00000
     49     -15.2990      1.00000
     50     -15.2885      1.00000
     51     -15.2774      1.00000
     52     -13.9393      1.00000
     53     -13.9176      1.00000
     54     -13.9125      1.00000
     55     -13.9078      1.00000
     56     -13.9015      1.00000
     57     -13.8914      1.00000
     58     -13.4738      1.00000
     59     -13.4100      1.00000
     60     -13.3537      1.00000
     61     -13.3488      1.00000
     62     -13.3067      1.00000
     63     -13.2629      1.00000
     64     -12.6418      1.00000
     65     -12.6128      1.00000
     66     -12.5980      1.00000
     67     -12.5895      1.00000
     68     -12.5665      1.00000
     69     -12.5568      1.00000
     70     -11.8710      1.00000
     71     -11.8456      1.00000
     72     -11.8218      1.00000
     73     -11.7388      1.00000
     74     -11.7168      1.00000
     75     -11.7056      1.00000
     76     -11.6829      1.00000
     77     -11.6537      1.00000
     78     -11.6463      1.00000
     79     -11.6359      1.00000
     80     -11.6054      1.00000
     81     -11.5686      1.00000
     82     -11.4350      1.00000
     83     -11.4260      1.00000
     84     -11.3683      1.00000
     85     -11.2694      1.00000
     86     -11.0795      1.00000
     87     -11.0391      1.00000
     88     -10.7873      1.00000
     89     -10.7706      1.00000
     90     -10.7581      1.00000
     91     -10.7539      1.00000
     92     -10.7285      1.00000
     93     -10.7089      1.00000
     94     -10.4053      1.00000
     95     -10.2474      1.00000
     96     -10.2257      1.00000
     97     -10.2208      1.00000
     98     -10.1991      1.00000
     99     -10.1775      1.00000
    100     -10.0517      1.00000
    101     -10.0312      1.00000
    102     -10.0066      1.00000
    103      -9.9908      1.00000
    104      -9.9888      1.00000
    105      -9.9546      1.00000
    106      -9.9436      1.00000
    107      -9.9167      1.00000
    108      -9.8580      1.00000
    109      -9.8527      1.00000
    110      -9.8184      1.00000
    111      -9.8108      1.00000
    112      -9.7915      1.00000
    113      -9.7764      1.00000
    114      -9.7740      1.00000
    115      -9.7483      1.00000
    116      -9.7360      1.00000
    117      -9.7275      1.00000
    118      -9.7251      1.00000
    119      -9.7048      1.00000
    120      -9.6968      1.00000
    121      -9.6821      1.00000
    122      -9.6203      1.00000
    123      -9.6117      1.00000
    124      -9.5061      1.00000
    125      -9.4718      1.00000
    126      -9.4644      1.00000
    127      -9.2921      1.00000
    128      -9.2898      1.00000
    129      -9.2730      1.00000
    130      -9.2550      1.00000
    131      -9.1688      1.00000
    132      -9.1485      1.00000
    133      -9.1288      1.00000
    134      -9.1268      1.00000
    135      -9.1241      1.00000
    136      -9.1182      1.00000
    137      -9.1051      1.00000
    138      -9.0927      1.00000
    139      -9.0325      1.00000
    140      -8.9899      1.00000
    141      -8.9599      1.00000
    142      -8.9436      1.00000
    143      -8.9197      1.00000
    144      -8.8902      1.00000
    145      -8.8759      1.00000
    146      -8.7141      1.00000
    147      -8.6370      1.00000
    148      -8.6135      1.00000
    149      -8.5843      1.00000
    150      -8.5624      1.00000
    151      -8.5187      1.00000
    152      -8.4775      1.00000
    153      -8.4311      1.00000
    154      -8.3645      1.00000
    155      -8.3570      1.00000
    156      -8.3009      1.00000
    157      -8.2957      1.00000
    158      -8.2401      1.00000
    159      -8.2367      1.00000
    160      -8.0886      1.00000
    161      -8.0835      1.00000
    162      -8.0243      1.00000
    163      -8.0086      1.00000
    164      -7.9489      1.00000
    165      -7.9403      1.00000
    166      -7.9170      1.00000
    167      -7.8461      1.00000
    168      -7.8278      1.00000
    169      -7.8068      1.00000
    170      -7.7932      1.00000
    171      -7.7650      1.00000
    172      -7.6787      1.00000
    173      -7.4233      1.00000
    174      -7.2956      1.00000
    175      -7.2617      1.00000
    176      -7.2445      1.00000
    177      -7.2315      1.00000
    178      -7.1047      1.00000
    179      -7.0720      1.00000
    180      -7.0552      1.00000
    181      -7.0424      1.00000
    182      -7.0246      1.00000
    183      -7.0089      1.00000
    184      -6.9634      1.00000
    185      -6.8706      1.00000
    186      -6.7735      1.00000
    187      -6.7596      1.00000
    188      -6.6698      1.00000
    189      -6.5653      1.00000
    190      -6.5052      1.00000
    191      -6.4947      1.00000
    192      -6.4565      1.00000
    193      -6.4424      1.00000
    194      -6.3935      1.00000
    195      -6.3450      1.00000
    196      -6.3365      1.00000
    197      -6.2528      1.00000
    198      -6.2175      1.00000
    199      -6.1194      1.00000
    200      -6.0479      1.00000
    201      -6.0288      1.00000
    202      -5.9245      1.00000
    203      -5.8731      1.00000
    204      -5.8667      1.00000
    205      -5.8560      1.00000
    206      -5.7812      1.00000
    207      -5.7564      1.00000
    208      -5.7204      1.00000
    209      -5.6941      1.00000
    210      -5.6897      1.00000
    211      -5.6221      1.00000
    212      -5.5951      1.00000
    213      -5.5570      1.00000
    214      -5.5258      1.00000
    215      -5.4856      1.00000
    216      -5.4720      1.00000
    217      -5.4480      1.00000
    218      -5.4278      1.00000
    219      -5.3859      1.00000
    220      -5.3744      1.00000
    221      -5.3613      1.00000
    222      -5.3558      1.00000
    223      -5.3195      1.00000
    224      -5.3092      1.00000
    225      -5.3030      1.00000
    226      -5.2994      1.00000
    227      -5.2940      1.00000
    228      -5.2902      1.00000
    229      -5.2775      1.00000
    230      -5.1397      1.00000
    231      -5.1346      1.00000
    232      -5.0005      1.00000
    233      -4.9298      1.00000
    234      -4.8200      1.00000
    235      -4.7308      1.00000
    236      -4.5464      1.00000
    237      -4.4017      1.00000
    238      -3.7781      1.00000
    239      -1.6821      0.00000
    240      -1.6479      0.00000
    241      -1.6394      0.00000
    242      -1.6221      0.00000
    243      -1.5942      0.00000
    244      -1.5768      0.00000
    245      -0.3885      0.00000
    246      -0.1757      0.00000
    247      -0.1573      0.00000
    248      -0.1452      0.00000
    249      -0.1444      0.00000
    250      -0.1309      0.00000
    251      -0.1202      0.00000
    252       0.0369      0.00000
    253       0.0913      0.00000
    254       0.1483      0.00000
    255       0.1667      0.00000
    256       0.2023      0.00000
    257       0.2193      0.00000
    258       0.2728      0.00000
    259       0.7237      0.00000
    260       0.7507      0.00000
    261       0.8453      0.00000
    262       0.8999      0.00000
    263       1.0759      0.00000
    264       1.1480      0.00000
    265       1.1547      0.00000
    266       1.2814      0.00000
    267       1.4192      0.00000
    268       1.4626      0.00000
    269       1.5017      0.00000
    270       1.5721      0.00000
    271       1.5959      0.00000
    272       1.6878      0.00000
    273       1.7035      0.00000
    274       1.7241      0.00000
    275       1.8000      0.00000
    276       1.8322      0.00000
    277       1.8398      0.00000
    278       1.8763      0.00000
    279       1.8855      0.00000
    280       1.9372      0.00000
    281       1.9488      0.00000
    282       1.9658      0.00000
    283       1.9927      0.00000
    284       2.0091      0.00000
    285       2.0296      0.00000
    286       2.0714      0.00000
    287       2.1069      0.00000
    288       2.1304      0.00000
    289       2.1912      0.00000
    290       2.2074      0.00000
    291       2.3153      0.00000
    292       2.3657      0.00000
    293       2.3733      0.00000
    294       2.4231      0.00000
    295       2.4550      0.00000
    296       2.4758      0.00000
    297       2.5151      0.00000
    298       2.5688      0.00000
    299       2.6486      0.00000
    300       2.7633      0.00000

 k-point     3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -26.0830      1.00000
      2     -26.0594      1.00000
      3     -26.0189      1.00000
      4     -25.9948      1.00000
      5     -25.9688      1.00000
      6     -25.9583      1.00000
      7     -25.7923      1.00000
      8     -25.7625      1.00000
      9     -25.7535      1.00000
     10     -25.7213      1.00000
     11     -25.6976      1.00000
     12     -25.6617      1.00000
     13     -23.8632      1.00000
     14     -23.8463      1.00000
     15     -23.7993      1.00000
     16     -23.7787      1.00000
     17     -23.7555      1.00000
     18     -23.7357      1.00000
     19     -23.5979      1.00000
     20     -23.5769      1.00000
     21     -23.5382      1.00000
     22     -23.5140      1.00000
     23     -23.4637      1.00000
     24     -23.4407      1.00000
     25     -22.3166      1.00000
     26     -22.2603      1.00000
     27     -22.0232      1.00000
     28     -20.3635      1.00000
     29     -20.3408      1.00000
     30     -20.3341      1.00000
     31     -20.3311      1.00000
     32     -20.3253      1.00000
     33     -20.3157      1.00000
     34     -18.0422      1.00000
     35     -18.0259      1.00000
     36     -18.0105      1.00000
     37     -18.0081      1.00000
     38     -17.9977      1.00000
     39     -17.9901      1.00000
     40     -17.4504      1.00000
     41     -17.4296      1.00000
     42     -17.4179      1.00000
     43     -17.4135      1.00000
     44     -17.4097      1.00000
     45     -17.3982      1.00000
     46     -15.3595      1.00000
     47     -15.3392      1.00000
     48     -15.3088      1.00000
     49     -15.3042      1.00000
     50     -15.2936      1.00000
     51     -15.2710      1.00000
     52     -13.9389      1.00000
     53     -13.9181      1.00000
     54     -13.9115      1.00000
     55     -13.9105      1.00000
     56     -13.8996      1.00000
     57     -13.8913      1.00000
     58     -13.4755      1.00000
     59     -13.4259      1.00000
     60     -13.3525      1.00000
     61     -13.3332      1.00000
     62     -13.3052      1.00000
     63     -13.2623      1.00000
     64     -12.6435      1.00000
     65     -12.6176      1.00000
     66     -12.5933      1.00000
     67     -12.5917      1.00000
     68     -12.5673      1.00000
     69     -12.5539      1.00000
     70     -11.8739      1.00000
     71     -11.8467      1.00000
     72     -11.8128      1.00000
     73     -11.7444      1.00000
     74     -11.7196      1.00000
     75     -11.7005      1.00000
     76     -11.6874      1.00000
     77     -11.6570      1.00000
     78     -11.6383      1.00000
     79     -11.6334      1.00000
     80     -11.6121      1.00000
     81     -11.5668      1.00000
     82     -11.4613      1.00000
     83     -11.4075      1.00000
     84     -11.3508      1.00000
     85     -11.2777      1.00000
     86     -11.0726      1.00000
     87     -11.0470      1.00000
     88     -10.7846      1.00000
     89     -10.7705      1.00000
     90     -10.7604      1.00000
     91     -10.7555      1.00000
     92     -10.7336      1.00000
     93     -10.7052      1.00000
     94     -10.4032      1.00000
     95     -10.2473      1.00000
     96     -10.2253      1.00000
     97     -10.2207      1.00000
     98     -10.1994      1.00000
     99     -10.1785      1.00000
    100     -10.0468      1.00000
    101     -10.0319      1.00000
    102     -10.0138      1.00000
    103      -9.9907      1.00000
    104      -9.9692      1.00000
    105      -9.9607      1.00000
    106      -9.9481      1.00000
    107      -9.9165      1.00000
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    109      -9.8467      1.00000
    110      -9.8211      1.00000
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    112      -9.7923      1.00000
    113      -9.7741      1.00000
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    125      -9.4663      1.00000
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    127      -9.3011      1.00000
    128      -9.2842      1.00000
    129      -9.2742      1.00000
    130      -9.2574      1.00000
    131      -9.1692      1.00000
    132      -9.1472      1.00000
    133      -9.1320      1.00000
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    135      -9.1232      1.00000
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    142      -8.9449      1.00000
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    150      -8.5685      1.00000
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    184      -6.9586      1.00000
    185      -6.8698      1.00000
    186      -6.7731      1.00000
    187      -6.7586      1.00000
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    192      -6.4573      1.00000
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    200      -6.0483      1.00000
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    202      -5.9272      1.00000
    203      -5.8789      1.00000
    204      -5.8631      1.00000
    205      -5.8515      1.00000
    206      -5.7809      1.00000
    207      -5.7552      1.00000
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    210      -5.6829      1.00000
    211      -5.6181      1.00000
    212      -5.5943      1.00000
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    214      -5.5215      1.00000
    215      -5.4881      1.00000
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    218      -5.4108      1.00000
    219      -5.3992      1.00000
    220      -5.3762      1.00000
    221      -5.3687      1.00000
    222      -5.3553      1.00000
    223      -5.3184      1.00000
    224      -5.3128      1.00000
    225      -5.3020      1.00000
    226      -5.3006      1.00000
    227      -5.2928      1.00000
    228      -5.2906      1.00000
    229      -5.2779      1.00000
    230      -5.1403      1.00000
    231      -5.1350      1.00000
    232      -5.0006      1.00000
    233      -4.9310      1.00000
    234      -4.8196      1.00000
    235      -4.7266      1.00000
    236      -4.5467      1.00000
    237      -4.4020      1.00000
    238      -3.7789      1.00000
    239      -1.6756      0.00000
    240      -1.6591      0.00000
    241      -1.6430      0.00000
    242      -1.6230      0.00000
    243      -1.5960      0.00000
    244      -1.5646      0.00000
    245      -0.3885      0.00000
    246      -0.1736      0.00000
    247      -0.1596      0.00000
    248      -0.1478      0.00000
    249      -0.1431      0.00000
    250      -0.1302      0.00000
    251      -0.1203      0.00000
    252       0.0491      0.00000
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    255       0.1465      0.00000
    256       0.2015      0.00000
    257       0.2239      0.00000
    258       0.2904      0.00000
    259       0.6919      0.00000
    260       0.7897      0.00000
    261       0.8330      0.00000
    262       0.9227      0.00000
    263       1.0251      0.00000
    264       1.1594      0.00000
    265       1.2366      0.00000
    266       1.2798      0.00000
    267       1.3478      0.00000
    268       1.4546      0.00000
    269       1.5028      0.00000
    270       1.5607      0.00000
    271       1.5982      0.00000
    272       1.7005      0.00000
    273       1.7193      0.00000
    274       1.7320      0.00000
    275       1.7690      0.00000
    276       1.8374      0.00000
    277       1.8581      0.00000
    278       1.8823      0.00000
    279       1.8991      0.00000
    280       1.9142      0.00000
    281       1.9484      0.00000
    282       1.9569      0.00000
    283       1.9892      0.00000
    284       2.0169      0.00000
    285       2.0254      0.00000
    286       2.0557      0.00000
    287       2.0973      0.00000
    288       2.1618      0.00000
    289       2.1823      0.00000
    290       2.2073      0.00000
    291       2.2807      0.00000
    292       2.3347      0.00000
    293       2.3813      0.00000
    294       2.4029      0.00000
    295       2.4545      0.00000
    296       2.4973      0.00000
    297       2.5568      0.00000
    298       2.5990      0.00000
    299       2.6686      0.00000
    300       2.7731      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -26.0830      1.00000
      2     -26.0594      1.00000
      3     -26.0189      1.00000
      4     -25.9948      1.00000
      5     -25.9688      1.00000
      6     -25.9583      1.00000
      7     -25.7923      1.00000
      8     -25.7625      1.00000
      9     -25.7535      1.00000
     10     -25.7213      1.00000
     11     -25.6976      1.00000
     12     -25.6617      1.00000
     13     -23.8632      1.00000
     14     -23.8463      1.00000
     15     -23.7993      1.00000
     16     -23.7787      1.00000
     17     -23.7555      1.00000
     18     -23.7357      1.00000
     19     -23.5979      1.00000
     20     -23.5769      1.00000
     21     -23.5382      1.00000
     22     -23.5140      1.00000
     23     -23.4637      1.00000
     24     -23.4407      1.00000
     25     -22.3166      1.00000
     26     -22.2603      1.00000
     27     -22.0232      1.00000
     28     -20.3635      1.00000
     29     -20.3408      1.00000
     30     -20.3342      1.00000
     31     -20.3309      1.00000
     32     -20.3254      1.00000
     33     -20.3157      1.00000
     34     -18.0419      1.00000
     35     -18.0263      1.00000
     36     -18.0127      1.00000
     37     -18.0051      1.00000
     38     -17.9982      1.00000
     39     -17.9903      1.00000
     40     -17.4504      1.00000
     41     -17.4296      1.00000
     42     -17.4179      1.00000
     43     -17.4135      1.00000
     44     -17.4097      1.00000
     45     -17.3982      1.00000
     46     -15.3578      1.00000
     47     -15.3412      1.00000
     48     -15.3120      1.00000
     49     -15.3030      1.00000
     50     -15.2897      1.00000
     51     -15.2726      1.00000
     52     -13.9385      1.00000
     53     -13.9201      1.00000
     54     -13.9133      1.00000
     55     -13.9048      1.00000
     56     -13.9018      1.00000
     57     -13.8914      1.00000
     58     -13.4758      1.00000
     59     -13.4250      1.00000
     60     -13.3521      1.00000
     61     -13.3304      1.00000
     62     -13.3097      1.00000
     63     -13.2618      1.00000
     64     -12.6440      1.00000
     65     -12.6167      1.00000
     66     -12.5944      1.00000
     67     -12.5895      1.00000
     68     -12.5688      1.00000
     69     -12.5536      1.00000
     70     -11.8741      1.00000
     71     -11.8463      1.00000
     72     -11.8153      1.00000
     73     -11.7414      1.00000
     74     -11.7205      1.00000
     75     -11.7004      1.00000
     76     -11.6852      1.00000
     77     -11.6523      1.00000
     78     -11.6396      1.00000
     79     -11.6359      1.00000
     80     -11.6126      1.00000
     81     -11.5690      1.00000
     82     -11.4632      1.00000
     83     -11.4066      1.00000
     84     -11.3501      1.00000
     85     -11.2774      1.00000
     86     -11.0727      1.00000
     87     -11.0469      1.00000
     88     -10.7850      1.00000
     89     -10.7708      1.00000
     90     -10.7610      1.00000
     91     -10.7538      1.00000
     92     -10.7338      1.00000
     93     -10.7052      1.00000
     94     -10.4035      1.00000
     95     -10.2466      1.00000
     96     -10.2254      1.00000
     97     -10.2207      1.00000
     98     -10.1996      1.00000
     99     -10.1786      1.00000
    100     -10.0441      1.00000
    101     -10.0362      1.00000
    102     -10.0162      1.00000
    103      -9.9923      1.00000
    104      -9.9676      1.00000
    105      -9.9567      1.00000
    106      -9.9389      1.00000
    107      -9.9255      1.00000
    108      -9.8748      1.00000
    109      -9.8469      1.00000
    110      -9.8220      1.00000
    111      -9.8048      1.00000
    112      -9.7937      1.00000
    113      -9.7772      1.00000
    114      -9.7692      1.00000
    115      -9.7451      1.00000
    116      -9.7348      1.00000
    117      -9.7304      1.00000
    118      -9.7183      1.00000
    119      -9.7097      1.00000
    120      -9.6999      1.00000
    121      -9.6824      1.00000
    122      -9.6264      1.00000
    123      -9.6093      1.00000
    124      -9.5142      1.00000
    125      -9.4651      1.00000
    126      -9.4527      1.00000
    127      -9.3038      1.00000
    128      -9.2908      1.00000
    129      -9.2697      1.00000
    130      -9.2512      1.00000
    131      -9.1681      1.00000
    132      -9.1478      1.00000
    133      -9.1326      1.00000
    134      -9.1280      1.00000
    135      -9.1230      1.00000
    136      -9.1171      1.00000
    137      -9.1043      1.00000
    138      -9.0955      1.00000
    139      -9.0217      1.00000
    140      -8.9861      1.00000
    141      -8.9670      1.00000
    142      -8.9453      1.00000
    143      -8.9135      1.00000
    144      -8.8916      1.00000
    145      -8.8761      1.00000
    146      -8.7393      1.00000
    147      -8.6320      1.00000
    148      -8.6074      1.00000
    149      -8.5964      1.00000
    150      -8.5660      1.00000
    151      -8.4958      1.00000
    152      -8.4660      1.00000
    153      -8.4489      1.00000
    154      -8.3591      1.00000
    155      -8.3522      1.00000
    156      -8.2988      1.00000
    157      -8.2742      1.00000
    158      -8.2495      1.00000
    159      -8.2301      1.00000
    160      -8.1092      1.00000
    161      -8.0937      1.00000
    162      -8.0480      1.00000
    163      -8.0110      1.00000
    164      -7.9635      1.00000
    165      -7.9178      1.00000
    166      -7.8758      1.00000
    167      -7.8490      1.00000
    168      -7.8282      1.00000
    169      -7.8132      1.00000
    170      -7.7878      1.00000
    171      -7.7669      1.00000
    172      -7.6890      1.00000
    173      -7.4475      1.00000
    174      -7.2881      1.00000
    175      -7.2547      1.00000
    176      -7.2366      1.00000
    177      -7.2067      1.00000
    178      -7.1087      1.00000
    179      -7.0734      1.00000
    180      -7.0569      1.00000
    181      -7.0526      1.00000
    182      -7.0292      1.00000
    183      -7.0169      1.00000
    184      -6.9605      1.00000
    185      -6.8697      1.00000
    186      -6.7732      1.00000
    187      -6.7583      1.00000
    188      -6.6692      1.00000
    189      -6.5653      1.00000
    190      -6.5070      1.00000
    191      -6.4930      1.00000
    192      -6.4575      1.00000
    193      -6.4423      1.00000
    194      -6.3929      1.00000
    195      -6.3459      1.00000
    196      -6.3353      1.00000
    197      -6.2536      1.00000
    198      -6.2157      1.00000
    199      -6.1199      1.00000
    200      -6.0483      1.00000
    201      -6.0289      1.00000
    202      -5.9267      1.00000
    203      -5.8746      1.00000
    204      -5.8673      1.00000
    205      -5.8521      1.00000
    206      -5.7815      1.00000
    207      -5.7498      1.00000
    208      -5.7317      1.00000
    209      -5.7025      1.00000
    210      -5.6824      1.00000
    211      -5.6183      1.00000
    212      -5.5932      1.00000
    213      -5.5542      1.00000
    214      -5.5207      1.00000
    215      -5.4859      1.00000
    216      -5.4706      1.00000
    217      -5.4486      1.00000
    218      -5.4110      1.00000
    219      -5.4012      1.00000
    220      -5.3790      1.00000
    221      -5.3668      1.00000
    222      -5.3561      1.00000
    223      -5.3184      1.00000
    224      -5.3087      1.00000
    225      -5.3021      1.00000
    226      -5.2996      1.00000
    227      -5.2946      1.00000
    228      -5.2903      1.00000
    229      -5.2787      1.00000
    230      -5.1400      1.00000
    231      -5.1352      1.00000
    232      -5.0005      1.00000
    233      -4.9312      1.00000
    234      -4.8197      1.00000
    235      -4.7265      1.00000
    236      -4.5467      1.00000
    237      -4.4020      1.00000
    238      -3.7789      1.00000
    239      -1.6797      0.00000
    240      -1.6534      0.00000
    241      -1.6372      0.00000
    242      -1.6301      0.00000
    243      -1.5992      0.00000
    244      -1.5617      0.00000
    245      -0.3887      0.00000
    246      -0.1730      0.00000
    247      -0.1605      0.00000
    248      -0.1497      0.00000
    249      -0.1391      0.00000
    250      -0.1321      0.00000
    251      -0.1201      0.00000
    252       0.0499      0.00000
    253       0.0969      0.00000
    254       0.1342      0.00000
    255       0.1455      0.00000
    256       0.1941      0.00000
    257       0.2214      0.00000
    258       0.2952      0.00000
    259       0.6958      0.00000
    260       0.7822      0.00000
    261       0.8350      0.00000
    262       0.9224      0.00000
    263       1.0275      0.00000
    264       1.1583      0.00000
    265       1.2399      0.00000
    266       1.2805      0.00000
    267       1.3485      0.00000
    268       1.4457      0.00000
    269       1.5070      0.00000
    270       1.5533      0.00000
    271       1.6011      0.00000
    272       1.7067      0.00000
    273       1.7188      0.00000
    274       1.7332      0.00000
    275       1.7666      0.00000
    276       1.8384      0.00000
    277       1.8589      0.00000
    278       1.8824      0.00000
    279       1.9027      0.00000
    280       1.9133      0.00000
    281       1.9427      0.00000
    282       1.9556      0.00000
    283       1.9882      0.00000
    284       2.0131      0.00000
    285       2.0305      0.00000
    286       2.0538      0.00000
    287       2.0991      0.00000
    288       2.1662      0.00000
    289       2.1829      0.00000
    290       2.2134      0.00000
    291       2.2820      0.00000
    292       2.3420      0.00000
    293       2.3719      0.00000
    294       2.4161      0.00000
    295       2.4622      0.00000
    296       2.4969      0.00000
    297       2.5376      0.00000
    298       2.5766      0.00000
    299       2.6796      0.00000
    300       2.7784      0.00000

 spin component 2

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -26.0350      1.00000
      2     -26.0096      1.00000
      3     -25.9891      1.00000
      4     -25.9763      1.00000
      5     -25.9575      1.00000
      6     -25.9522      1.00000
      7     -25.7862      1.00000
      8     -25.7584      1.00000
      9     -25.7491      1.00000
     10     -25.6646      1.00000
     11     -25.6404      1.00000
     12     -25.6164      1.00000
     13     -23.8042      1.00000
     14     -23.8001      1.00000
     15     -23.7752      1.00000
     16     -23.7564      1.00000
     17     -23.7341      1.00000
     18     -23.7058      1.00000
     19     -23.5914      1.00000
     20     -23.5712      1.00000
     21     -23.5333      1.00000
     22     -23.4452      1.00000
     23     -23.3886      1.00000
     24     -23.3754      1.00000
     25     -22.1074      1.00000
     26     -21.9224      1.00000
     27     -21.6771      1.00000
     28     -20.3577      1.00000
     29     -20.3371      1.00000
     30     -20.3338      1.00000
     31     -20.3262      1.00000
     32     -20.3247      1.00000
     33     -20.3153      1.00000
     34     -18.0301      1.00000
     35     -18.0160      1.00000
     36     -18.0101      1.00000
     37     -17.9976      1.00000
     38     -17.9943      1.00000
     39     -17.9886      1.00000
     40     -17.4481      1.00000
     41     -17.4299      1.00000
     42     -17.4178      1.00000
     43     -17.4114      1.00000
     44     -17.4096      1.00000
     45     -17.3981      1.00000
     46     -15.3655      1.00000
     47     -15.3126      1.00000
     48     -15.3033      1.00000
     49     -15.2854      1.00000
     50     -15.2700      1.00000
     51     -15.2550      1.00000
     52     -13.9305      1.00000
     53     -13.9141      1.00000
     54     -13.9110      1.00000
     55     -13.9011      1.00000
     56     -13.8953      1.00000
     57     -13.8900      1.00000
     58     -13.5114      1.00000
     59     -13.3817      1.00000
     60     -13.3391      1.00000
     61     -13.2954      1.00000
     62     -13.2250      1.00000
     63     -13.2221      1.00000
     64     -12.6592      1.00000
     65     -12.6004      1.00000
     66     -12.5889      1.00000
     67     -12.5714      1.00000
     68     -12.5445      1.00000
     69     -12.5370      1.00000
     70     -11.8482      1.00000
     71     -11.8250      1.00000
     72     -11.7535      1.00000
     73     -11.7151      1.00000
     74     -11.7030      1.00000
     75     -11.6909      1.00000
     76     -11.6562      1.00000
     77     -11.6369      1.00000
     78     -11.6099      1.00000
     79     -11.5897      1.00000
     80     -11.4813      1.00000
     81     -11.4588      1.00000
     82     -11.4256      1.00000
     83     -11.4079      1.00000
     84     -11.2631      1.00000
     85     -11.2399      1.00000
     86     -10.9156      1.00000
     87     -10.9046      1.00000
     88     -10.7642      1.00000
     89     -10.7501      1.00000
     90     -10.7433      1.00000
     91     -10.7287      1.00000
     92     -10.6391      1.00000
     93     -10.5446      1.00000
     94     -10.2320      1.00000
     95     -10.2169      1.00000
     96     -10.1834      1.00000
     97     -10.1736      1.00000
     98     -10.1446      1.00000
     99     -10.1330      1.00000
    100     -10.0132      1.00000
    101     -10.0081      1.00000
    102      -9.9566      1.00000
    103      -9.9360      1.00000
    104      -9.9279      1.00000
    105      -9.9146      1.00000
    106      -9.9012      1.00000
    107      -9.8408      1.00000
    108      -9.8229      1.00000
    109      -9.8161      1.00000
    110      -9.8029      1.00000
    111      -9.7801      1.00000
    112      -9.7553      1.00000
    113      -9.7486      1.00000
    114      -9.7428      1.00000
    115      -9.7311      1.00000
    116      -9.7218      1.00000
    117      -9.7149      1.00000
    118      -9.7050      1.00000
    119      -9.6713      1.00000
    120      -9.6487      1.00000
    121      -9.6016      1.00000
    122      -9.5879      1.00000
    123      -9.4736      1.00000
    124      -9.4420      1.00000
    125      -9.4282      1.00000
    126      -9.2963      1.00000
    127      -9.2774      1.00000
    128      -9.2665      1.00000
    129      -9.2526      1.00000
    130      -9.2380      1.00000
    131      -9.1648      1.00000
    132      -9.1475      1.00000
    133      -9.1250      1.00000
    134      -9.1228      1.00000
    135      -9.1200      1.00000
    136      -9.1164      1.00000
    137      -9.1000      1.00000
    138      -9.0857      1.00000
    139      -8.9828      1.00000
    140      -8.9789      1.00000
    141      -8.9624      1.00000
    142      -8.9216      1.00000
    143      -8.8843      1.00000
    144      -8.8695      1.00000
    145      -8.8579      1.00000
    146      -8.6296      1.00000
    147      -8.6191      1.00000
    148      -8.5783      1.00000
    149      -8.5655      1.00000
    150      -8.5358      1.00000
    151      -8.4066      1.00000
    152      -8.3612      1.00000
    153      -8.3511      1.00000
    154      -8.2892      1.00000
    155      -8.2576      1.00000
    156      -8.2514      1.00000
    157      -8.2261      1.00000
    158      -8.2177      1.00000
    159      -8.2049      1.00000
    160      -8.0834      1.00000
    161      -7.8961      1.00000
    162      -7.8841      1.00000
    163      -7.8725      1.00000
    164      -7.8602      1.00000
    165      -7.8181      1.00000
    166      -7.8111      1.00000
    167      -7.7202      1.00000
    168      -7.7173      1.00000
    169      -7.7087      1.00000
    170      -7.5425      1.00000
    171      -7.4894      1.00000
    172      -7.4651      1.00000
    173      -7.0948      1.00000
    174      -7.0714      1.00000
    175      -7.0629      1.00000
    176      -7.0504      1.00000
    177      -7.0395      1.00000
    178      -7.0245      1.00000
    179      -6.9458      1.00000
    180      -6.7251      1.00000
    181      -6.7122      1.00000
    182      -6.6461      1.00000
    183      -6.5986      1.00000
    184      -6.5760      1.00000
    185      -6.4490      1.00000
    186      -6.4364      1.00000
    187      -6.3975      1.00000
    188      -6.3452      1.00000
    189      -6.2805      1.00000
    190      -6.2526      1.00000
    191      -6.2345      1.00000
    192      -6.1893      1.00000
    193      -6.1631      1.00000
    194      -6.1146      1.00000
    195      -5.9952      1.00000
    196      -5.9810      1.00000
    197      -5.8961      1.00000
    198      -5.8873      1.00000
    199      -5.8816      1.00000
    200      -5.8746      1.00000
    201      -5.7740      1.00000
    202      -5.7409      1.00000
    203      -5.7165      1.00000
    204      -5.7020      1.00000
    205      -5.6771      1.00000
    206      -5.6457      1.00000
    207      -5.6172      1.00000
    208      -5.5981      1.00000
    209      -5.5775      1.00000
    210      -5.5297      1.00000
    211      -5.5106      1.00000
    212      -5.4706      1.00000
    213      -5.4188      1.00000
    214      -5.4146      1.00000
    215      -5.3869      1.00000
    216      -5.3775      1.00000
    217      -5.3660      1.00000
    218      -5.3588      1.00000
    219      -5.3561      1.00000
    220      -5.3535      1.00000
    221      -5.3121      1.00000
    222      -5.3025      1.00000
    223      -5.2996      1.00000
    224      -5.2949      1.00000
    225      -5.2916      1.00000
    226      -5.2710      1.00000
    227      -5.2172      1.00000
    228      -5.0079      1.00000
    229      -2.8556      0.99776
    230      -2.8240      0.00220
    231      -2.6722      0.00000
    232      -2.6004      0.00000
    233      -2.5413      0.00000
    234      -2.0239      0.00000
    235      -1.9834      0.00000
    236      -1.9001      0.00000
    237      -1.6736      0.00000
    238      -1.6171      0.00000
    239      -1.5962      0.00000
    240      -1.5663      0.00000
    241      -1.5574      0.00000
    242      -1.4952      0.00000
    243      -1.2539      0.00000
    244      -1.0413      0.00000
    245      -0.3061      0.00000
    246      -0.1698      0.00000
    247      -0.1567      0.00000
    248      -0.1477      0.00000
    249      -0.1418      0.00000
    250      -0.1293      0.00000
    251      -0.1178      0.00000
    252       0.0679      0.00000
    253       0.1138      0.00000
    254       0.1538      0.00000
    255       0.2152      0.00000
    256       0.2791      0.00000
    257       0.3161      0.00000
    258       0.3388      0.00000
    259       0.7459      0.00000
    260       0.8572      0.00000
    261       0.9057      0.00000
    262       0.9564      0.00000
    263       1.0482      0.00000
    264       1.0950      0.00000
    265       1.1726      0.00000
    266       1.3234      0.00000
    267       1.3817      0.00000
    268       1.3858      0.00000
    269       1.5063      0.00000
    270       1.5586      0.00000
    271       1.5961      0.00000
    272       1.6166      0.00000
    273       1.6862      0.00000
    274       1.7204      0.00000
    275       1.7603      0.00000
    276       1.8515      0.00000
    277       1.8742      0.00000
    278       1.8924      0.00000
    279       1.9395      0.00000
    280       1.9708      0.00000
    281       2.0117      0.00000
    282       2.0194      0.00000
    283       2.0517      0.00000
    284       2.0929      0.00000
    285       2.0961      0.00000
    286       2.1841      0.00000
    287       2.2044      0.00000
    288       2.2174      0.00000
    289       2.2757      0.00000
    290       2.3455      0.00000
    291       2.3723      0.00000
    292       2.3914      0.00000
    293       2.4224      0.00000
    294       2.4811      0.00000
    295       2.5258      0.00000
    296       2.5854      0.00000
    297       2.6244      0.00000
    298       2.6554      0.00000
    299       2.6841      0.00000
    300       2.7869      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -26.0350      1.00000
      2     -26.0096      1.00000
      3     -25.9891      1.00000
      4     -25.9763      1.00000
      5     -25.9575      1.00000
      6     -25.9522      1.00000
      7     -25.7862      1.00000
      8     -25.7584      1.00000
      9     -25.7491      1.00000
     10     -25.6646      1.00000
     11     -25.6404      1.00000
     12     -25.6164      1.00000
     13     -23.8042      1.00000
     14     -23.8001      1.00000
     15     -23.7752      1.00000
     16     -23.7565      1.00000
     17     -23.7341      1.00000
     18     -23.7058      1.00000
     19     -23.5914      1.00000
     20     -23.5712      1.00000
     21     -23.5333      1.00000
     22     -23.4452      1.00000
     23     -23.3886      1.00000
     24     -23.3754      1.00000
     25     -22.1074      1.00000
     26     -21.9224      1.00000
     27     -21.6771      1.00000
     28     -20.3577      1.00000
     29     -20.3371      1.00000
     30     -20.3337      1.00000
     31     -20.3260      1.00000
     32     -20.3250      1.00000
     33     -20.3153      1.00000
     34     -18.0292      1.00000
     35     -18.0152      1.00000
     36     -18.0091      1.00000
     37     -17.9979      1.00000
     38     -17.9955      1.00000
     39     -17.9899      1.00000
     40     -17.4481      1.00000
     41     -17.4299      1.00000
     42     -17.4178      1.00000
     43     -17.4114      1.00000
     44     -17.4096      1.00000
     45     -17.3981      1.00000
     46     -15.3454      1.00000
     47     -15.3162      1.00000
     48     -15.3031      1.00000
     49     -15.2885      1.00000
     50     -15.2716      1.00000
     51     -15.2689      1.00000
     52     -13.9310      1.00000
     53     -13.9125      1.00000
     54     -13.9098      1.00000
     55     -13.9011      1.00000
     56     -13.8996      1.00000
     57     -13.8910      1.00000
     58     -13.4655      1.00000
     59     -13.3615      1.00000
     60     -13.3393      1.00000
     61     -13.3353      1.00000
     62     -13.2568      1.00000
     63     -13.2243      1.00000
     64     -12.6341      1.00000
     65     -12.5907      1.00000
     66     -12.5884      1.00000
     67     -12.5831      1.00000
     68     -12.5492      1.00000
     69     -12.5437      1.00000
     70     -11.8535      1.00000
     71     -11.8341      1.00000
     72     -11.7550      1.00000
     73     -11.7012      1.00000
     74     -11.6913      1.00000
     75     -11.6780      1.00000
     76     -11.6597      1.00000
     77     -11.6372      1.00000
     78     -11.6138      1.00000
     79     -11.5836      1.00000
     80     -11.5032      1.00000
     81     -11.4902      1.00000
     82     -11.4015      1.00000
     83     -11.3948      1.00000
     84     -11.2639      1.00000
     85     -11.2410      1.00000
     86     -10.9166      1.00000
     87     -10.9061      1.00000
     88     -10.7640      1.00000
     89     -10.7506      1.00000
     90     -10.7436      1.00000
     91     -10.7270      1.00000
     92     -10.6389      1.00000
     93     -10.5430      1.00000
     94     -10.2325      1.00000
     95     -10.2162      1.00000
     96     -10.1844      1.00000
     97     -10.1760      1.00000
     98     -10.1448      1.00000
     99     -10.1324      1.00000
    100     -10.0121      1.00000
    101     -10.0053      1.00000
    102      -9.9651      1.00000
    103      -9.9574      1.00000
    104      -9.9146      1.00000
    105      -9.9047      1.00000
    106      -9.9001      1.00000
    107      -9.8378      1.00000
    108      -9.8295      1.00000
    109      -9.8125      1.00000
    110      -9.7977      1.00000
    111      -9.7819      1.00000
    112      -9.7571      1.00000
    113      -9.7515      1.00000
    114      -9.7428      1.00000
    115      -9.7352      1.00000
    116      -9.7204      1.00000
    117      -9.7129      1.00000
    118      -9.7058      1.00000
    119      -9.6653      1.00000
    120      -9.6452      1.00000
    121      -9.5971      1.00000
    122      -9.5832      1.00000
    123      -9.4749      1.00000
    124      -9.4559      1.00000
    125      -9.4375      1.00000
    126      -9.2989      1.00000
    127      -9.2811      1.00000
    128      -9.2668      1.00000
    129      -9.2518      1.00000
    130      -9.2436      1.00000
    131      -9.1627      1.00000
    132      -9.1434      1.00000
    133      -9.1252      1.00000
    134      -9.1213      1.00000
    135      -9.1169      1.00000
    136      -9.1139      1.00000
    137      -9.1039      1.00000
    138      -9.0748      1.00000
    139      -8.9887      1.00000
    140      -8.9754      1.00000
    141      -8.9495      1.00000
    142      -8.9236      1.00000
    143      -8.8836      1.00000
    144      -8.8685      1.00000
    145      -8.8567      1.00000
    146      -8.6286      1.00000
    147      -8.6213      1.00000
    148      -8.5840      1.00000
    149      -8.5513      1.00000
    150      -8.5266      1.00000
    151      -8.4052      1.00000
    152      -8.3755      1.00000
    153      -8.3565      1.00000
    154      -8.2981      1.00000
    155      -8.2639      1.00000
    156      -8.2553      1.00000
    157      -8.2392      1.00000
    158      -8.2232      1.00000
    159      -8.2021      1.00000
    160      -8.0798      1.00000
    161      -7.8891      1.00000
    162      -7.8746      1.00000
    163      -7.8596      1.00000
    164      -7.8490      1.00000
    165      -7.8233      1.00000
    166      -7.8120      1.00000
    167      -7.7322      1.00000
    168      -7.7194      1.00000
    169      -7.6963      1.00000
    170      -7.5539      1.00000
    171      -7.4862      1.00000
    172      -7.4649      1.00000
    173      -7.0950      1.00000
    174      -7.0702      1.00000
    175      -7.0596      1.00000
    176      -7.0548      1.00000
    177      -7.0408      1.00000
    178      -7.0248      1.00000
    179      -6.9463      1.00000
    180      -6.7252      1.00000
    181      -6.7119      1.00000
    182      -6.6449      1.00000
    183      -6.5989      1.00000
    184      -6.5759      1.00000
    185      -6.4489      1.00000
    186      -6.4363      1.00000
    187      -6.3978      1.00000
    188      -6.3453      1.00000
    189      -6.2807      1.00000
    190      -6.2528      1.00000
    191      -6.2347      1.00000
    192      -6.1898      1.00000
    193      -6.1636      1.00000
    194      -6.1142      1.00000
    195      -5.9956      1.00000
    196      -5.9817      1.00000
    197      -5.9065      1.00000
    198      -5.8805      1.00000
    199      -5.8766      1.00000
    200      -5.8662      1.00000
    201      -5.7675      1.00000
    202      -5.7383      1.00000
    203      -5.7114      1.00000
    204      -5.6950      1.00000
    205      -5.6816      1.00000
    206      -5.6691      1.00000
    207      -5.6188      1.00000
    208      -5.5977      1.00000
    209      -5.5865      1.00000
    210      -5.5312      1.00000
    211      -5.5072      1.00000
    212      -5.4804      1.00000
    213      -5.4214      1.00000
    214      -5.4085      1.00000
    215      -5.3872      1.00000
    216      -5.3782      1.00000
    217      -5.3651      1.00000
    218      -5.3582      1.00000
    219      -5.3555      1.00000
    220      -5.3497      1.00000
    221      -5.3103      1.00000
    222      -5.3020      1.00000
    223      -5.2996      1.00000
    224      -5.2935      1.00000
    225      -5.2918      1.00000
    226      -5.2677      1.00000
    227      -5.2157      1.00000
    228      -5.0080      1.00000
    229      -2.8556      0.99777
    230      -2.8241      0.00226
    231      -2.6722      0.00000
    232      -2.6004      0.00000
    233      -2.5412      0.00000
    234      -2.0229      0.00000
    235      -1.9834      0.00000
    236      -1.8993      0.00000
    237      -1.6719      0.00000
    238      -1.5997      0.00000
    239      -1.5938      0.00000
    240      -1.5875      0.00000
    241      -1.5601      0.00000
    242      -1.4988      0.00000
    243      -1.2539      0.00000
    244      -1.0428      0.00000
    245      -0.3007      0.00000
    246      -0.1698      0.00000
    247      -0.1561      0.00000
    248      -0.1444      0.00000
    249      -0.1417      0.00000
    250      -0.1309      0.00000
    251      -0.1202      0.00000
    252       0.0671      0.00000
    253       0.1940      0.00000
    254       0.2090      0.00000
    255       0.2107      0.00000
    256       0.2433      0.00000
    257       0.2561      0.00000
    258       0.3051      0.00000
    259       0.7413      0.00000
    260       0.7854      0.00000
    261       0.8521      0.00000
    262       0.9210      0.00000
    263       1.1142      0.00000
    264       1.1571      0.00000
    265       1.1869      0.00000
    266       1.2999      0.00000
    267       1.4493      0.00000
    268       1.4892      0.00000
    269       1.5101      0.00000
    270       1.6028      0.00000
    271       1.6080      0.00000
    272       1.6976      0.00000
    273       1.7317      0.00000
    274       1.7421      0.00000
    275       1.8195      0.00000
    276       1.8503      0.00000
    277       1.8605      0.00000
    278       1.8997      0.00000
    279       1.9045      0.00000
    280       1.9502      0.00000
    281       1.9779      0.00000
    282       1.9864      0.00000
    283       2.0136      0.00000
    284       2.0313      0.00000
    285       2.0557      0.00000
    286       2.0803      0.00000
    287       2.1201      0.00000
    288       2.1456      0.00000
    289       2.2070      0.00000
    290       2.2107      0.00000
    291       2.3273      0.00000
    292       2.3772      0.00000
    293       2.4073      0.00000
    294       2.4257      0.00000
    295       2.4573      0.00000
    296       2.4786      0.00000
    297       2.5076      0.00000
    298       2.5623      0.00000
    299       2.6631      0.00000
    300       2.7304      0.00000

 k-point     3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -26.0349      1.00000
      2     -26.0096      1.00000
      3     -25.9891      1.00000
      4     -25.9763      1.00000
      5     -25.9575      1.00000
      6     -25.9522      1.00000
      7     -25.7862      1.00000
      8     -25.7584      1.00000
      9     -25.7491      1.00000
     10     -25.6646      1.00000
     11     -25.6404      1.00000
     12     -25.6164      1.00000
     13     -23.8042      1.00000
     14     -23.8001      1.00000
     15     -23.7752      1.00000
     16     -23.7565      1.00000
     17     -23.7341      1.00000
     18     -23.7058      1.00000
     19     -23.5914      1.00000
     20     -23.5712      1.00000
     21     -23.5333      1.00000
     22     -23.4452      1.00000
     23     -23.3886      1.00000
     24     -23.3754      1.00000
     25     -22.1074      1.00000
     26     -21.9224      1.00000
     27     -21.6771      1.00000
     28     -20.3577      1.00000
     29     -20.3371      1.00000
     30     -20.3337      1.00000
     31     -20.3263      1.00000
     32     -20.3247      1.00000
     33     -20.3153      1.00000
     34     -18.0292      1.00000
     35     -18.0161      1.00000
     36     -18.0070      1.00000
     37     -18.0010      1.00000
     38     -17.9947      1.00000
     39     -17.9888      1.00000
     40     -17.4481      1.00000
     41     -17.4299      1.00000
     42     -17.4178      1.00000
     43     -17.4114      1.00000
     44     -17.4096      1.00000
     45     -17.3981      1.00000
     46     -15.3444      1.00000
     47     -15.3237      1.00000
     48     -15.2964      1.00000
     49     -15.2910      1.00000
     50     -15.2805      1.00000
     51     -15.2574      1.00000
     52     -13.9308      1.00000
     53     -13.9110      1.00000
     54     -13.9104      1.00000
     55     -13.9058      1.00000
     56     -13.8961      1.00000
     57     -13.8907      1.00000
     58     -13.4598      1.00000
     59     -13.4064      1.00000
     60     -13.3390      1.00000
     61     -13.2949      1.00000
     62     -13.2601      1.00000
     63     -13.2199      1.00000
     64     -12.6331      1.00000
     65     -12.6085      1.00000
     66     -12.5878      1.00000
     67     -12.5730      1.00000
     68     -12.5512      1.00000
     69     -12.5388      1.00000
     70     -11.8550      1.00000
     71     -11.8298      1.00000
     72     -11.7445      1.00000
     73     -11.7108      1.00000
     74     -11.7011      1.00000
     75     -11.6797      1.00000
     76     -11.6569      1.00000
     77     -11.6443      1.00000
     78     -11.6055      1.00000
     79     -11.5888      1.00000
     80     -11.5028      1.00000
     81     -11.4672      1.00000
     82     -11.4366      1.00000
     83     -11.3769      1.00000
     84     -11.2722      1.00000
     85     -11.2226      1.00000
     86     -10.9426      1.00000
     87     -10.8883      1.00000
     88     -10.7641      1.00000
     89     -10.7500      1.00000
     90     -10.7425      1.00000
     91     -10.7214      1.00000
     92     -10.6529      1.00000
     93     -10.5368      1.00000
     94     -10.2311      1.00000
     95     -10.2166      1.00000
     96     -10.1845      1.00000
     97     -10.1752      1.00000
     98     -10.1469      1.00000
     99     -10.1321      1.00000
    100     -10.0195      1.00000
    101      -9.9983      1.00000
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    103      -9.9372      1.00000
    104      -9.9253      1.00000
    105      -9.9038      1.00000
    106      -9.8963      1.00000
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    110      -9.8012      1.00000
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    114      -9.7461      1.00000
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    130      -9.2402      1.00000
    131      -9.1634      1.00000
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    150      -8.5276      1.00000
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    186      -6.4366      1.00000
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    206      -5.6550      1.00000
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    210      -5.5290      1.00000
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    220      -5.3472      1.00000
    221      -5.3116      1.00000
    222      -5.3021      1.00000
    223      -5.2989      1.00000
    224      -5.2943      1.00000
    225      -5.2915      1.00000
    226      -5.2696      1.00000
    227      -5.2173      1.00000
    228      -5.0096      1.00000
    229      -2.8748      1.00000
    230      -2.8028      0.00000
    231      -2.6724      0.00000
    232      -2.5989      0.00000
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    234      -2.0076      0.00000
    235      -1.9837      0.00000
    236      -1.9044      0.00000
    237      -1.6877      0.00000
    238      -1.6539      0.00000
    239      -1.6189      0.00000
    240      -1.5808      0.00000
    241      -1.5337      0.00000
    242      -1.4301      0.00000
    243      -1.2706      0.00000
    244      -1.0422      0.00000
    245      -0.3010      0.00000
    246      -0.1679      0.00000
    247      -0.1587      0.00000
    248      -0.1446      0.00000
    249      -0.1429      0.00000
    250      -0.1298      0.00000
    251      -0.1202      0.00000
    252       0.0993      0.00000
    253       0.1471      0.00000
    254       0.1623      0.00000
    255       0.2139      0.00000
    256       0.2529      0.00000
    257       0.2851      0.00000
    258       0.3239      0.00000
    259       0.7096      0.00000
    260       0.8110      0.00000
    261       0.8576      0.00000
    262       0.9414      0.00000
    263       1.0658      0.00000
    264       1.1894      0.00000
    265       1.2514      0.00000
    266       1.2988      0.00000
    267       1.3686      0.00000
    268       1.4743      0.00000
    269       1.5139      0.00000
    270       1.5735      0.00000
    271       1.6142      0.00000
    272       1.7164      0.00000
    273       1.7332      0.00000
    274       1.7504      0.00000
    275       1.7993      0.00000
    276       1.8580      0.00000
    277       1.8774      0.00000
    278       1.9069      0.00000
    279       1.9171      0.00000
    280       1.9271      0.00000
    281       1.9655      0.00000
    282       1.9838      0.00000
    283       2.0115      0.00000
    284       2.0305      0.00000
    285       2.0493      0.00000
    286       2.0798      0.00000
    287       2.1164      0.00000
    288       2.1770      0.00000
    289       2.1940      0.00000
    290       2.2493      0.00000
    291       2.3304      0.00000
    292       2.3443      0.00000
    293       2.3970      0.00000
    294       2.4335      0.00000
    295       2.4795      0.00000
    296       2.5162      0.00000
    297       2.5655      0.00000
    298       2.6468      0.00000
    299       2.7223      0.00000
    300       2.7694      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -26.0349      1.00000
      2     -26.0096      1.00000
      3     -25.9891      1.00000
      4     -25.9763      1.00000
      5     -25.9575      1.00000
      6     -25.9522      1.00000
      7     -25.7862      1.00000
      8     -25.7584      1.00000
      9     -25.7491      1.00000
     10     -25.6646      1.00000
     11     -25.6404      1.00000
     12     -25.6164      1.00000
     13     -23.8042      1.00000
     14     -23.8001      1.00000
     15     -23.7752      1.00000
     16     -23.7565      1.00000
     17     -23.7341      1.00000
     18     -23.7058      1.00000
     19     -23.5914      1.00000
     20     -23.5712      1.00000
     21     -23.5333      1.00000
     22     -23.4452      1.00000
     23     -23.3886      1.00000
     24     -23.3754      1.00000
     25     -22.1074      1.00000
     26     -21.9224      1.00000
     27     -21.6771      1.00000
     28     -20.3577      1.00000
     29     -20.3371      1.00000
     30     -20.3337      1.00000
     31     -20.3259      1.00000
     32     -20.3250      1.00000
     33     -20.3153      1.00000
     34     -18.0288      1.00000
     35     -18.0167      1.00000
     36     -18.0083      1.00000
     37     -17.9980      1.00000
     38     -17.9960      1.00000
     39     -17.9891      1.00000
     40     -17.4481      1.00000
     41     -17.4299      1.00000
     42     -17.4178      1.00000
     43     -17.4114      1.00000
     44     -17.4096      1.00000
     45     -17.3981      1.00000
     46     -15.3439      1.00000
     47     -15.3253      1.00000
     48     -15.2963      1.00000
     49     -15.2883      1.00000
     50     -15.2815      1.00000
     51     -15.2581      1.00000
     52     -13.9303      1.00000
     53     -13.9145      1.00000
     54     -13.9099      1.00000
     55     -13.9014      1.00000
     56     -13.8978      1.00000
     57     -13.8908      1.00000
     58     -13.4599      1.00000
     59     -13.4071      1.00000
     60     -13.3345      1.00000
     61     -13.2951      1.00000
     62     -13.2653      1.00000
     63     -13.2183      1.00000
     64     -12.6331      1.00000
     65     -12.6101      1.00000
     66     -12.5844      1.00000
     67     -12.5716      1.00000
     68     -12.5554      1.00000
     69     -12.5373      1.00000
     70     -11.8554      1.00000
     71     -11.8301      1.00000
     72     -11.7421      1.00000
     73     -11.7131      1.00000
     74     -11.7006      1.00000
     75     -11.6811      1.00000
     76     -11.6520      1.00000
     77     -11.6442      1.00000
     78     -11.6132      1.00000
     79     -11.5827      1.00000
     80     -11.5041      1.00000
     81     -11.4693      1.00000
     82     -11.4352      1.00000
     83     -11.3771      1.00000
     84     -11.2722      1.00000
     85     -11.2222      1.00000
     86     -10.9426      1.00000
     87     -10.8883      1.00000
     88     -10.7642      1.00000
     89     -10.7497      1.00000
     90     -10.7429      1.00000
     91     -10.7212      1.00000
     92     -10.6529      1.00000
     93     -10.5368      1.00000
     94     -10.2313      1.00000
     95     -10.2159      1.00000
     96     -10.1843      1.00000
     97     -10.1758      1.00000
     98     -10.1470      1.00000
     99     -10.1321      1.00000
    100     -10.0178      1.00000
    101     -10.0025      1.00000
    102      -9.9665      1.00000
    103      -9.9375      1.00000
    104      -9.9142      1.00000
    105      -9.9073      1.00000
    106      -9.8997      1.00000
    107      -9.8649      1.00000
    108      -9.8176      1.00000
    109      -9.8087      1.00000
    110      -9.7994      1.00000
    111      -9.7829      1.00000
    112      -9.7566      1.00000
    113      -9.7509      1.00000
    114      -9.7454      1.00000
    115      -9.7289      1.00000
    116      -9.7212      1.00000
    117      -9.7129      1.00000
    118      -9.6960      1.00000
    119      -9.6679      1.00000
    120      -9.6465      1.00000
    121      -9.6183      1.00000
    122      -9.5754      1.00000
    123      -9.4848      1.00000
    124      -9.4483      1.00000
    125      -9.4269      1.00000
    126      -9.2976      1.00000
    127      -9.2850      1.00000
    128      -9.2684      1.00000
    129      -9.2564      1.00000
    130      -9.2348      1.00000
    131      -9.1621      1.00000
    132      -9.1416      1.00000
    133      -9.1286      1.00000
    134      -9.1217      1.00000
    135      -9.1182      1.00000
    136      -9.1122      1.00000
    137      -9.1027      1.00000
    138      -9.0805      1.00000
    139      -8.9858      1.00000
    140      -8.9687      1.00000
    141      -8.9537      1.00000
    142      -8.9217      1.00000
    143      -8.8850      1.00000
    144      -8.8679      1.00000
    145      -8.8586      1.00000
    146      -8.6377      1.00000
    147      -8.6179      1.00000
    148      -8.5840      1.00000
    149      -8.5600      1.00000
    150      -8.5305      1.00000
    151      -8.3897      1.00000
    152      -8.3634      1.00000
    153      -8.3463      1.00000
    154      -8.3277      1.00000
    155      -8.2697      1.00000
    156      -8.2424      1.00000
    157      -8.2382      1.00000
    158      -8.2155      1.00000
    159      -8.2048      1.00000
    160      -8.0837      1.00000
    161      -7.8999      1.00000
    162      -7.8743      1.00000
    163      -7.8464      1.00000
    164      -7.8452      1.00000
    165      -7.8170      1.00000
    166      -7.8072      1.00000
    167      -7.7476      1.00000
    168      -7.7209      1.00000
    169      -7.6995      1.00000
    170      -7.5486      1.00000
    171      -7.4948      1.00000
    172      -7.4635      1.00000
    173      -7.0924      1.00000
    174      -7.0741      1.00000
    175      -7.0601      1.00000
    176      -7.0493      1.00000
    177      -7.0414      1.00000
    178      -7.0265      1.00000
    179      -6.9421      1.00000
    180      -6.7263      1.00000
    181      -6.7122      1.00000
    182      -6.6393      1.00000
    183      -6.6070      1.00000
    184      -6.5750      1.00000
    185      -6.4488      1.00000
    186      -6.4367      1.00000
    187      -6.3977      1.00000
    188      -6.3440      1.00000
    189      -6.2811      1.00000
    190      -6.2524      1.00000
    191      -6.2347      1.00000
    192      -6.1897      1.00000
    193      -6.1629      1.00000
    194      -6.1146      1.00000
    195      -5.9954      1.00000
    196      -5.9811      1.00000
    197      -5.8997      1.00000
    198      -5.8838      1.00000
    199      -5.8792      1.00000
    200      -5.8707      1.00000
    201      -5.7700      1.00000
    202      -5.7423      1.00000
    203      -5.7100      1.00000
    204      -5.7043      1.00000
    205      -5.6844      1.00000
    206      -5.6507      1.00000
    207      -5.6206      1.00000
    208      -5.5985      1.00000
    209      -5.5787      1.00000
    210      -5.5293      1.00000
    211      -5.5123      1.00000
    212      -5.4780      1.00000
    213      -5.4180      1.00000
    214      -5.4128      1.00000
    215      -5.3871      1.00000
    216      -5.3760      1.00000
    217      -5.3640      1.00000
    218      -5.3604      1.00000
    219      -5.3548      1.00000
    220      -5.3477      1.00000
    221      -5.3116      1.00000
    222      -5.3028      1.00000
    223      -5.2988      1.00000
    224      -5.2934      1.00000
    225      -5.2916      1.00000
    226      -5.2704      1.00000
    227      -5.2167      1.00000
    228      -5.0096      1.00000
    229      -2.8748      1.00000
    230      -2.8028      0.00000
    231      -2.6725      0.00000
    232      -2.5987      0.00000
    233      -2.5424      0.00000
    234      -2.0079      0.00000
    235      -1.9837      0.00000
    236      -1.9054      0.00000
    237      -1.6866      0.00000
    238      -1.6479      0.00000
    239      -1.6176      0.00000
    240      -1.5838      0.00000
    241      -1.5388      0.00000
    242      -1.4310      0.00000
    243      -1.2690      0.00000
    244      -1.0419      0.00000
    245      -0.3012      0.00000
    246      -0.1673      0.00000
    247      -0.1595      0.00000
    248      -0.1477      0.00000
    249      -0.1374      0.00000
    250      -0.1321      0.00000
    251      -0.1200      0.00000
    252       0.0938      0.00000
    253       0.1526      0.00000
    254       0.1640      0.00000
    255       0.2126      0.00000
    256       0.2556      0.00000
    257       0.2829      0.00000
    258       0.3230      0.00000
    259       0.7133      0.00000
    260       0.8043      0.00000
    261       0.8586      0.00000
    262       0.9415      0.00000
    263       1.0689      0.00000
    264       1.1870      0.00000
    265       1.2554      0.00000
    266       1.2987      0.00000
    267       1.3698      0.00000
    268       1.4669      0.00000
    269       1.5175      0.00000
    270       1.5671      0.00000
    271       1.6160      0.00000
    272       1.7197      0.00000
    273       1.7337      0.00000
    274       1.7533      0.00000
    275       1.7974      0.00000
    276       1.8587      0.00000
    277       1.8776      0.00000
    278       1.9057      0.00000
    279       1.9209      0.00000
    280       1.9294      0.00000
    281       1.9579      0.00000
    282       1.9809      0.00000
    283       2.0112      0.00000
    284       2.0308      0.00000
    285       2.0509      0.00000
    286       2.0829      0.00000
    287       2.1163      0.00000
    288       2.1815      0.00000
    289       2.1952      0.00000
    290       2.2442      0.00000
    291       2.3345      0.00000
    292       2.3518      0.00000
    293       2.3983      0.00000
    294       2.4379      0.00000
    295       2.4827      0.00000
    296       2.5368      0.00000
    297       2.5625      0.00000
    298       2.6117      0.00000
    299       2.7014      0.00000
    300       2.7475      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
-14.094  -0.004  -0.002   0.000   0.000 -14.221  -0.004  -0.002
 -0.004 -14.075   0.004   0.002  -0.002  -0.004 -14.203   0.004
 -0.002   0.004 -14.071  -0.005  -0.001  -0.002   0.004 -14.199
  0.000   0.002  -0.005 -14.068  -0.003   0.000   0.002  -0.005
  0.000  -0.002  -0.001  -0.003 -14.085   0.000  -0.002  -0.001
-14.221  -0.004  -0.002   0.000   0.000 -14.286  -0.004  -0.002
 -0.004 -14.203   0.004   0.002  -0.002  -0.004 -14.270   0.003
 -0.002   0.004 -14.199  -0.005  -0.001  -0.002   0.003 -14.266
  0.000   0.002  -0.005 -14.197  -0.003   0.000   0.001  -0.005
  0.000  -0.002  -0.001  -0.003 -14.212   0.000  -0.002  -0.001
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.001   0.000  -0.000  -0.001   0.000   0.001   0.000  -0.000
 -0.000   0.002   0.003  -0.000   0.004  -0.000   0.001   0.003
 -0.000  -0.001   0.000  -0.000  -0.003  -0.000  -0.001  -0.000
 -0.002  -0.000   0.001  -0.003  -0.001  -0.002  -0.000   0.001
 -0.001   0.001   0.003  -0.000   0.004  -0.001   0.001   0.002
 -0.000  -0.001  -0.000  -0.001  -0.002  -0.000  -0.002  -0.000
 -0.002  -0.000   0.001  -0.003  -0.001  -0.002  -0.000   0.001
 pseudopotential strength for first ion, spin component:           2
-14.086  -0.006  -0.003  -0.001  -0.001 -14.214  -0.006  -0.003
 -0.006 -14.067   0.004   0.002  -0.000  -0.006 -14.196   0.004
 -0.003   0.004 -14.065  -0.005   0.000  -0.003   0.004 -14.194
 -0.001   0.002  -0.005 -14.063  -0.003  -0.001   0.002  -0.005
 -0.001  -0.000   0.000  -0.003 -14.078  -0.001  -0.000   0.000
-14.214  -0.006  -0.003  -0.001  -0.001 -14.280  -0.006  -0.003
 -0.006 -14.196   0.004   0.002  -0.000  -0.006 -14.263   0.004
 -0.003   0.004 -14.194  -0.005   0.000  -0.003   0.004 -14.261
 -0.001   0.002  -0.005 -14.192  -0.003  -0.001   0.002  -0.005
 -0.001  -0.000   0.000  -0.003 -14.206  -0.001  -0.000  -0.000
  0.000   0.001  -0.000  -0.000   0.001   0.000   0.001   0.000
  0.000   0.001   0.000  -0.000   0.001   0.000   0.001   0.000
 -0.001   0.002   0.003  -0.000   0.005  -0.001   0.002   0.003
 -0.000  -0.002   0.000  -0.000  -0.003  -0.000  -0.002   0.000
 -0.002  -0.000   0.001  -0.003  -0.001  -0.002  -0.000   0.001
 -0.001   0.002   0.003  -0.000   0.005  -0.001   0.001   0.003
 -0.000  -0.002  -0.000  -0.001  -0.002  -0.000  -0.002  -0.000
 -0.003  -0.000   0.001  -0.003  -0.001  -0.003  -0.000   0.001
 total augmentation occupancy for first ion, spin component:           1
  3.063  -0.132   0.048  -0.683  -0.024  -1.069   0.137  -0.047   0.659   0.022  -0.040   0.003  -0.016  -0.052   0.232   0.002
 -0.132   4.868   0.933   0.099  -0.149   0.137  -2.832  -0.912  -0.101   0.148  -0.055  -0.004   0.687   0.505  -0.052  -0.142
  0.048   0.933   3.491  -0.413   0.258  -0.047  -0.912  -1.490   0.399  -0.251  -0.144   0.016   0.430   0.135   0.119  -0.083
 -0.683   0.099  -0.413   5.273   0.158   0.659  -0.101   0.399  -3.218  -0.134   0.234  -0.043  -0.054   0.105  -0.890   0.012
 -0.024  -0.149   0.258   0.158   5.153   0.022   0.148  -0.251  -0.134  -3.097   0.080  -0.046   0.463  -0.773  -0.085  -0.087
 -1.069   0.137  -0.047   0.659   0.022   1.078  -0.142   0.046  -0.635  -0.020   0.041  -0.006   0.015   0.050  -0.218  -0.003
  0.137  -2.832  -0.912  -0.101   0.148  -0.142   2.798   0.889   0.103  -0.146   0.056   0.000  -0.661  -0.480   0.050   0.156
 -0.047  -0.912  -1.490   0.399  -0.251   0.046   0.889   1.492  -0.385   0.245   0.142  -0.024  -0.416  -0.131  -0.114   0.094
  0.659  -0.101   0.399  -3.218  -0.134  -0.635   0.103  -0.385   3.162   0.111  -0.233   0.053   0.052  -0.102   0.854  -0.013
  0.022   0.148  -0.251  -0.134  -3.097  -0.020  -0.146   0.245   0.111   3.042  -0.076   0.044  -0.449   0.744   0.081   0.099
 -0.040  -0.055  -0.144   0.234   0.080   0.041   0.056   0.142  -0.233  -0.076   2.707  -0.821  -0.001   0.010   0.010   0.009
  0.003  -0.004   0.016  -0.043  -0.046  -0.006   0.000  -0.024   0.053   0.044  -0.821   0.278   0.018  -0.008  -0.007  -0.006
 -0.016   0.687   0.430  -0.054   0.463   0.015  -0.661  -0.416   0.052  -0.449  -0.001   0.018   0.406   0.008   0.006  -0.098
 -0.052   0.505   0.135   0.105  -0.773   0.050  -0.480  -0.131  -0.102   0.744   0.010  -0.008   0.008   0.434  -0.030  -0.001
  0.232  -0.052   0.119  -0.890  -0.085  -0.218   0.050  -0.114   0.854   0.081   0.010  -0.007   0.006  -0.030   0.394  -0.001
  0.002  -0.142  -0.083   0.012  -0.087  -0.003   0.156   0.094  -0.013   0.099   0.009  -0.006  -0.098  -0.001  -0.001   0.027
  0.012  -0.120  -0.024  -0.021   0.164  -0.013   0.126   0.026   0.023  -0.179  -0.006   0.003  -0.001  -0.103   0.007   0.000
 -0.061   0.012  -0.023   0.187   0.017   0.062  -0.013   0.025  -0.203  -0.018  -0.005   0.002  -0.001   0.007  -0.092   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.050  -0.039  -0.020  -0.022  -0.024  -0.041   0.033   0.017   0.019   0.021  -0.012  -0.000  -0.011   0.005  -0.002   0.001
 -0.039   0.058   0.012   0.011   0.027   0.033  -0.049  -0.010  -0.010  -0.023   0.013   0.000   0.013  -0.007   0.002  -0.001
 -0.020   0.012   0.020   0.003   0.024   0.018  -0.010  -0.016  -0.003  -0.020   0.003   0.000   0.005  -0.003   0.002  -0.001
 -0.022   0.011   0.003   0.015  -0.004   0.019  -0.010  -0.003  -0.012   0.003   0.003   0.000   0.002  -0.001   0.002  -0.000
 -0.024   0.027   0.024  -0.004   0.032   0.021  -0.023  -0.020   0.003  -0.026   0.008  -0.001   0.008  -0.004   0.001  -0.001
 -0.041   0.033   0.018   0.019   0.021   0.033  -0.028  -0.015  -0.016  -0.018   0.011  -0.000   0.010  -0.005   0.002  -0.001
  0.033  -0.049  -0.010  -0.010  -0.023  -0.028   0.041   0.009   0.009   0.020  -0.012   0.000  -0.011   0.006  -0.001   0.001
  0.017  -0.010  -0.016  -0.003  -0.020  -0.015   0.009   0.013   0.002   0.017  -0.003  -0.000  -0.005   0.003  -0.002   0.001
  0.019  -0.010  -0.003  -0.012   0.003  -0.016   0.009   0.002   0.010  -0.003  -0.003  -0.000  -0.002   0.001  -0.001   0.000
  0.021  -0.023  -0.020   0.003  -0.026  -0.018   0.020   0.017  -0.003   0.021  -0.007   0.001  -0.007   0.004  -0.001   0.001
 -0.012   0.013   0.003   0.003   0.008   0.011  -0.012  -0.003  -0.003  -0.007   0.001  -0.000   0.003  -0.002   0.001  -0.001
 -0.000   0.000   0.000   0.000  -0.001  -0.000   0.000  -0.000  -0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.011   0.013   0.005   0.002   0.008   0.010  -0.011  -0.005  -0.002  -0.007   0.003  -0.000   0.003  -0.002   0.001  -0.000
  0.005  -0.007  -0.003  -0.001  -0.004  -0.005   0.006   0.003   0.001   0.004  -0.002   0.000  -0.002   0.001  -0.000   0.000
 -0.002   0.002   0.002   0.002   0.001   0.002  -0.001  -0.002  -0.001  -0.001   0.001  -0.000   0.001  -0.000  -0.000  -0.000
  0.001  -0.001  -0.001  -0.000  -0.001  -0.001   0.001   0.001   0.000   0.001  -0.001   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.001   0.000   0.000   0.001   0.000  -0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -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        0.419   0.452   9.897  10.769
  2        0.419   0.451   9.897  10.767
  3        0.429   0.475   9.901  10.806
  4        0.424   0.462   9.898  10.783
  5        0.423   0.461   9.898  10.782
  6        0.425   0.466   9.899  10.790
  7        0.353   0.485   5.909   6.747
  8        0.329   0.439   6.056   6.824
  9        0.641   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   0.688
 14        0.641   0.047   0.000   0.688
 15        0.641   0.047   0.000   0.688
 16        0.641   0.048   0.000   0.689
 17        0.641   0.047   0.000   0.688
 18        0.641   0.047   0.000   0.688
 19        0.641   0.047   0.000   0.688
 20        0.641   0.047   0.000   0.688
 21        0.642   0.047   0.000   0.689
 22        0.641   0.047   0.000   0.688
 23        0.642   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        0.621   0.121   0.000   0.743
 34        0.871   1.768   0.000   2.639
 35        0.872   1.771   0.000   2.643
 36        0.872   1.770   0.000   2.641
 37        0.872   1.770   0.000   2.642
 38        0.872   1.770   0.000   2.641
 39        0.872   1.769   0.000   2.641
 40        0.870   1.767   0.000   2.637
 41        0.873   1.770   0.000   2.643
 42        0.872   1.769   0.000   2.641
 43        0.871   1.769   0.000   2.640
 44        0.872   1.769   0.000   2.641
 45        0.872   1.770   0.000   2.642
 46        0.872   1.770   0.000   2.642
 47        0.871   1.767   0.000   2.638
 48        0.871   1.769   0.000   2.641
 49        0.872   1.770   0.000   2.642
 50        0.872   1.769   0.000   2.641
 51        0.871   1.769   0.000   2.640
 52        0.871   1.769   0.000   2.640
 53        0.871   1.768   0.000   2.639
 54        0.870   1.765   0.000   2.635
 55        0.872   1.770   0.000   2.642
 56        0.871   1.769   0.000   2.640
 57        0.872   1.769   0.000   2.641
 58        0.862   1.693   0.000   2.555
 59        0.868   1.769   0.000   2.637
 60        0.862   1.692   0.000   2.554
 61        0.867   1.769   0.000   2.636
 62        0.862   1.691   0.000   2.553
 63        0.867   1.769   0.000   2.636
 64        0.860   1.689   0.000   2.549
 65        0.867   1.763   0.000   2.630
 66        0.862   1.692   0.000   2.554
 67        0.867   1.769   0.000   2.637
 68        0.862   1.692   0.000   2.554
 69        0.867   1.769   0.000   2.636
 70        0.861   1.688   0.000   2.549
 71        0.866   1.773   0.000   2.639
 72        0.862   1.690   0.000   2.553
 73        0.867   1.773   0.000   2.640
 74        0.862   1.689   0.000   2.551
 75        0.866   1.772   0.000   2.638
 76        0.860   1.691   0.000   2.551
 77        0.865   1.772   0.000   2.637
 78        0.862   1.686   0.000   2.547
 79        0.865   1.772   0.000   2.638
 80        0.862   1.690   0.000   2.552
 81        0.866   1.772   0.000   2.638
 82        1.552   3.470   0.000   5.023
 83        1.549   3.467   0.000   5.016
 84        1.573   3.560   0.000   5.133
 85        1.568   3.571   0.000   5.139
 86        1.567   3.575   0.000   5.142
 87        1.567   3.575   0.000   5.141
 88        1.566   3.576   0.000   5.143
 89        1.566   3.576   0.000   5.142
 90        1.569   3.570   0.000   5.139
 91        1.566   3.580   0.000   5.146
 92        1.568   3.571   0.000   5.139
 93        1.572   3.559   0.000   5.131
 94        1.567   3.576   0.000   5.143
 95        1.567   3.575   0.000   5.141
 96        1.566   3.575   0.000   5.141
 97        1.567   3.574   0.000   5.140
 98        1.566   3.576   0.000   5.142
 99        1.566   3.577   0.000   5.144
100        1.566   3.576   0.000   5.142
101        1.566   3.575   0.000   5.141
102        1.565   3.576   0.000   5.141
103        1.567   3.573   0.000   5.140
104        1.567   3.573   0.000   5.140
105        1.566   3.573   0.000   5.139
106        1.566   3.575   0.000   5.141
107        1.566   3.576   0.000   5.142
108        1.562   3.519   0.000   5.081
------------------------------------------------
tot      103.167 185.145  71.354 359.666
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.001   0.002   0.006   0.008
  2        0.001   0.001   0.006   0.008
  3        0.001   0.003   0.007   0.011
  4        0.000   0.002   0.005   0.007
  5        0.000   0.001   0.005   0.006
  6        0.001   0.002   0.005   0.008
  7        0.018   0.040   3.824   3.882
  8        0.017   0.059   3.529   3.604
  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        0.006   0.004   0.000   0.010
 34        0.000   0.001   0.000   0.001
 35        0.000   0.001   0.000   0.001
 36       -0.000   0.000   0.000   0.000
 37       -0.000   0.000   0.000   0.000
 38        0.000   0.000   0.000   0.000
 39        0.000   0.000   0.000   0.000
 40        0.000   0.000   0.000   0.000
 41        0.000   0.000   0.000   0.000
 42        0.000   0.001   0.000   0.001
 43        0.000   0.002   0.000   0.002
 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   0.001
 47        0.000   0.000   0.000   0.000
 48        0.000   0.000   0.000   0.000
 49        0.000   0.000   0.000   0.000
 50        0.000   0.000   0.000   0.000
 51        0.000   0.000   0.000   0.000
 52        0.000  -0.001   0.000  -0.001
 53       -0.000  -0.002   0.000  -0.002
 54        0.000   0.001   0.000   0.001
 55        0.000   0.001   0.000   0.001
 56        0.000   0.000   0.000   0.000
 57        0.000   0.000   0.000   0.000
 58        0.000   0.003   0.000   0.004
 59        0.001   0.003   0.000   0.004
 60       -0.000  -0.000   0.000  -0.000
 61        0.000   0.000   0.000   0.001
 62       -0.000  -0.000   0.000  -0.000
 63        0.000   0.001   0.000   0.001
 64        0.001   0.003   0.000   0.004
 65        0.001   0.003   0.000   0.004
 66        0.000   0.002   0.000   0.002
 67        0.001   0.000   0.000   0.001
 68       -0.000  -0.000   0.000  -0.000
 69        0.000   0.000   0.000   0.001
 70        0.001   0.003   0.000   0.004
 71        0.001   0.003   0.000   0.004
 72       -0.000  -0.000   0.000  -0.000
 73        0.000   0.000   0.000   0.000
 74       -0.000  -0.000   0.000  -0.000
 75        0.000   0.000   0.000   0.000
 76        0.000  -0.006   0.000  -0.006
 77        0.001   0.004   0.000   0.005
 78        0.001   0.005   0.000   0.006
 79        0.001   0.002   0.000   0.003
 80       -0.000  -0.000   0.000  -0.000
 81        0.000   0.000   0.000   0.000
 82        0.008   0.144   0.000   0.152
 83        0.006   0.103   0.000   0.109
 84        0.007   0.068   0.000   0.075
 85        0.000   0.012   0.000   0.012
 86        0.000   0.002   0.000   0.002
 87        0.000   0.003   0.000   0.003
 88        0.000   0.003   0.000   0.003
 89        0.000   0.003   0.000   0.004
 90        0.005   0.049   0.000   0.054
 91        0.000   0.007   0.000   0.007
 92        0.000   0.009   0.000   0.009
 93        0.007   0.071   0.000   0.077
 94        0.000   0.002   0.000   0.002
 95        0.000   0.003   0.000   0.003
 96        0.005   0.056   0.000   0.060
 97        0.000   0.006   0.000   0.006
 98        0.000   0.001   0.000   0.001
 99        0.000   0.001   0.000   0.001
100        0.000   0.002   0.000   0.002
101        0.000   0.002   0.000   0.002
102        0.006   0.070   0.000   0.076
103        0.000  -0.000   0.000  -0.000
104        0.000   0.006   0.000   0.006
105        0.004   0.053   0.000   0.057
106        0.000   0.001   0.000   0.001
107        0.000   0.001   0.000   0.001
108        0.010   0.215   0.000   0.225
------------------------------------------------
tot        0.115   1.041   7.385   8.541
 
    FORLOC:  cpu time    0.0720: real time    0.0690
    FORNL :  cpu time   12.8488: real time   12.8792
    STRESS:  cpu time   19.5772: real time   19.5957
    FORCOR:  cpu time    0.4800: real time    0.4814
    OFIELD:  cpu time    0.0000: real time    0.0089

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

         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)   -5.58659

 E6    (eV) :    -3.7939
 E8    (eV) :    -1.7927
 % E8        : 32.09
    FORVDW:  cpu time    0.6200: real time    0.6560

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   278.66618   278.66618   278.66618
  Ewald   10556.04182 10940.02407 10966.04320   346.86288     3.34634   215.92969
  Hartree 19611.87222 19898.74605 20013.11084   253.65209  -138.06231   142.68008
  E(xc)   -2122.00143 -2121.41108 -2121.38935     0.44149     1.07490     0.18144
  Local  -35007.06467-35680.64048-35825.63921  -592.29441   153.99661  -348.96717
  n-local -1134.02928 -1134.40545 -1129.79562    -1.04567    -1.37396    -1.42542
  augment   481.62700   481.25791   477.64480     0.56152    -1.54584     1.18653
  Kinetic  7336.18306  7338.09533  7342.24147    -8.76534   -18.15453   -10.64193
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -3.24831    -3.21965    -3.23429    -0.00572     0.02455    -0.00447
  -------------------------------------------------------------------------------------
  Total      -1.95340    -2.88713    -2.35197    -0.59316    -0.69425    -1.06126
  in kB      -0.70844    -1.04707    -0.85299    -0.21512    -0.25178    -0.38489
  external pressure =       -0.87 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
 -----------------------------------------------------------------------------------------------
   -.316E+02 0.681E+03 -.243E+03   0.314E+02 -.680E+03 0.243E+03   0.152E+00 -.147E+01 0.152E+00
   -.282E+02 -.598E+01 0.721E+03   0.280E+02 0.626E+01 -.720E+03   0.161E+00 -.276E+00 -.146E+01
   -.587E+03 -.355E+03 -.251E+03   0.585E+03 0.354E+03 0.250E+03   0.229E+01 0.627E+00 0.471E+00
   -.282E+02 -.610E+03 0.238E+03   0.283E+02 0.609E+03 -.237E+03   -.444E-01 0.139E+01 -.595E+00
   0.511E+03 0.334E+03 0.237E+03   -.510E+03 -.333E+03 -.236E+03   -.114E+01 -.810E+00 -.791E+00
   -.243E+02 0.184E+02 -.656E+03   0.246E+02 -.186E+02 0.655E+03   -.270E+00 0.238E+00 0.134E+01
   0.462E+03 -.270E+03 -.190E+03   -.461E+03 0.267E+03 0.188E+03   -.111E+01 0.338E+01 0.250E+01
   -.398E+03 0.251E+03 0.183E+03   0.397E+03 -.250E+03 -.182E+03   0.124E+01 -.975E+00 -.119E+01
   0.432E+02 -.818E+02 -.730E+01   -.433E+02 0.875E+02 0.585E+01   0.313E-01 -.569E+01 0.147E+01
   -.449E+02 0.827E+02 -.390E+01   0.495E+02 -.859E+02 0.215E+01   -.469E+01 0.315E+01 0.176E+01
   0.442E+02 0.260E+02 0.763E+02   -.489E+02 -.287E+02 -.786E+02   0.471E+01 0.273E+01 0.228E+01
   -.481E+02 -.276E+02 -.749E+02   0.484E+02 0.278E+02 0.808E+02   -.338E+00 -.191E+00 -.589E+01
   -.722E+00 0.558E+02 -.743E+02   0.727E+00 -.562E+02 0.802E+02   -.678E-02 0.365E+00 -.589E+01
   -.735E+00 -.515E+02 0.774E+02   0.744E+00 0.570E+02 -.797E+02   -.103E-01 -.543E+01 0.231E+01
   0.925E+02 -.828E+00 -.823E+00   -.976E+02 -.162E+01 -.900E+00   0.506E+01 0.246E+01 0.172E+01
   -.919E+02 -.420E+01 -.323E+01   0.969E+02 0.158E+01 0.139E+01   -.499E+01 0.262E+01 0.184E+01
   -.448E+02 0.243E+02 0.791E+02   0.495E+02 -.270E+02 -.815E+02   -.467E+01 0.271E+01 0.239E+01
   0.432E+02 -.340E+02 -.748E+02   -.432E+02 0.345E+02 0.806E+02   0.426E-01 -.508E+00 -.586E+01
   0.441E+02 0.806E+02 -.865E+00   -.488E+02 -.837E+02 -.953E+00   0.471E+01 0.305E+01 0.182E+01
   -.481E+02 -.799E+02 -.108E+01   0.484E+02 0.855E+02 -.697E+00   -.341E+00 -.562E+01 0.179E+01
   -.414E+02 0.824E+02 0.180E+01   0.415E+02 -.881E+02 -.283E+00   -.820E-01 0.570E+01 -.152E+01
   0.461E+02 -.796E+02 -.311E+00   -.508E+02 0.827E+02 0.195E+01   0.471E+01 -.314E+01 -.163E+01
   0.462E+02 0.266E+02 0.749E+02   -.465E+02 -.268E+02 -.808E+02   0.356E+00 0.189E+00 0.588E+01
   -.460E+02 -.264E+02 -.756E+02   0.507E+02 0.291E+02 0.779E+02   -.470E+01 -.272E+01 -.229E+01
   -.462E+02 -.800E+02 0.637E-01   0.509E+02 0.831E+02 0.174E+01   -.470E+01 -.308E+01 -.181E+01
   0.462E+02 0.794E+02 0.614E-01   -.465E+02 -.850E+02 0.171E+01   0.369E+00 0.561E+01 -.177E+01
   -.409E+02 0.290E+02 0.771E+02   0.410E+02 -.294E+02 -.830E+02   -.103E+00 0.472E+00 0.586E+01
   0.453E+02 -.267E+02 -.755E+02   -.501E+02 0.293E+02 0.780E+02   0.471E+01 -.260E+01 -.242E+01
   0.912E+02 -.188E+01 -.132E+01   -.962E+02 0.444E+01 0.313E+01   0.498E+01 -.257E+01 -.182E+01
   -.919E+02 -.176E+01 -.146E+01   0.970E+02 0.419E+01 0.318E+01   -.508E+01 -.243E+01 -.172E+01
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   -.179E+03 -.859E+02 0.148E+03   0.184E+03 0.884E+02 -.151E+03   -.426E+01 -.253E+01 0.338E+01
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   0.598E+02 0.355E+02 -.497E+02   -.604E+02 -.358E+02 0.502E+02   0.660E+00 0.381E+00 -.536E+00
   0.185E+03 -.108E+03 0.154E+03   -.189E+03 0.111E+03 -.157E+03   0.414E+01 -.241E+01 0.336E+01
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   0.102E+03 -.426E+03 0.215E+03   -.774E+02 0.459E+03 -.211E+03   -.246E+02 -.330E+02 -.382E+01
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   -.362E+03 0.239E+03 0.100E+03   0.374E+03 -.248E+03 -.136E+03   -.120E+02 0.897E+01 0.361E+02
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   0.517E+03 0.250E+03 0.163E+03   -.487E+03 -.260E+03 -.161E+03   -.300E+02 0.104E+02 -.227E+01
 -----------------------------------------------------------------------------------------------
   0.315E+02 -.836E+01 0.378E+01   -.108E-11 -.568E-12 -.483E-12   -.315E+02 0.836E+01 -.375E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.15030      3.44719      4.41179         0.002981     -0.000123      0.007004
      9.14636      5.30478      1.79369        -0.011757      0.006925     -0.001617
     10.80153      6.23712      4.41464        -0.002769     -0.005109      0.003140
     27.62210     17.77283     10.62616         0.001294      0.004134      0.002790
     26.01167     14.98931     10.61256        -0.004143      0.001892      0.001723
     27.62254     15.92780     13.25118        -0.005312      0.005693      0.003690
      7.43469      6.01997      4.26742         0.008527     -0.003668     -0.001268
     29.20462     14.94429     10.55556        -0.012661      0.001047     -0.004279
     23.03196      5.07969      7.06252         0.005825     -0.005619      0.012409
     15.86684     17.24512      6.96937        -0.000108     -0.000934      0.002650
     21.05171     12.13494     14.02193         0.001190     -0.001540      0.005349
     13.99300      8.07223      2.47318        -0.001187     -0.001986     -0.003232
     18.43691     15.72689      2.47113        -0.001678      0.001264     -0.005462
     18.43738      7.56501     14.00805        -0.001803     -0.003183      0.002939
     25.32155      9.55323      6.76597         0.003884      0.002202     -0.000631
     11.20602      9.50652      6.73122        -0.004475      0.002385     -0.001420
     15.85109     12.30307     13.93758        -0.004388      0.003886     -0.004941
     23.02053      8.34172      2.43851         0.009753      0.009293     -0.009584
     21.05536     17.26141      6.77876         0.006002      0.004336     -0.000652
     13.99687      5.01780      6.79408         0.002191     -0.004181      0.001822
     13.99183     16.20749      8.27550         0.003295     -0.000933     -0.001376
     21.13420      4.03560      8.33390         0.010713     -0.005632      0.009041
     22.81727     13.16391     12.56109        -0.002062     -0.002074      0.006916
     15.75978      9.09912      1.01453        -0.004215     -0.001907     -0.002882
     15.76085      3.98553      8.25106         0.000647     -0.003660      0.000746
     22.81775     16.22615      8.23701         0.002165      0.003977     -0.001906
     13.98298     13.19900     12.52540        -0.004586      0.004747      0.000407
     21.13008      9.20300      1.03251         0.009470      0.009563     -0.004573
     25.36054     11.60477      8.21193         0.003991     -0.001903     -0.002148
     11.24992     11.55227      8.17409        -0.005411     -0.000852     -0.002496
     18.42934      5.51649     12.55722        -0.001251     -0.000014      0.004127
     18.43041     13.67707      1.02257        -0.001735      0.004945     -0.003712
      5.70964      4.56145      3.03063        -0.012142      0.017760      0.016322
     23.05147      4.02381      7.33169         0.016297      0.006588      0.004196
     15.00792     17.83634      7.28324         0.011791     -0.010216      0.000813
     21.91653     12.63531     14.45586        -0.008083     -0.007833     -0.003976
     13.91742      8.02989      1.38747        -0.007974     -0.006348      0.013191
     18.43537     15.80908      1.38494        -0.004556     -0.002920      0.015888
     18.43539      6.56816     14.44717        -0.004046      0.015373     -0.006671
     26.26576      9.99893      7.07878        -0.006217     -0.007857     -0.007420
     10.28036      9.97519      7.06055         0.008417      0.003268      0.000388
     14.99418     12.79843     14.39212         0.008645      0.004899     -0.012200
     23.04180      8.24553      1.35311         0.006265      0.007866      0.007682
     21.91999     17.83713      7.10710        -0.006468     -0.006954     -0.003976
     13.92067      3.98005      7.11609        -0.002449      0.011712     -0.007517
     13.96678     17.26096      8.00046        -0.002516     -0.013644      0.005399
     22.00076      3.44549      8.03749        -0.006531     -0.000450      0.016790
     22.89419     13.20509     13.64697         0.003708      0.000008     -0.015698
     14.89548      8.59884      0.57963         0.008926      0.004339      0.005163
     14.89765      3.40773      7.92342         0.015387      0.000244      0.008929
     22.89663     17.26388      7.91525         0.007550     -0.011942      0.005922
     13.95545     13.29108     13.61065        -0.003375      0.004563     -0.015150
     21.99472      8.72523      0.57374        -0.007148      0.016519     -0.005109
     26.28794     11.13814      7.88155        -0.017330      0.002047     -0.001204
     10.30466     11.11077      7.86079         0.004289      0.005513      0.000364
     18.43101      5.43287     13.64331        -0.001635     -0.000883     -0.012794
     18.43146     14.67331      0.58198        -0.001126     -0.011052      0.005319
      6.86566      3.84509      6.15999         0.008969     -0.005725      0.004118
      5.74664      3.24640      6.95074        -0.000303     -0.008205      0.008981
     11.76169      6.77109      1.68299        -0.001713     -0.008297      0.005262
     12.81198      7.38759      0.80954        -0.003216     -0.001909      0.005567
      9.20715      2.35534      1.66817        -0.001557      0.005297      0.003274
      9.21237      1.13210      0.80179         0.000324      0.000708      0.001131
      9.07798      8.18311      5.78938         0.007426     -0.004354     -0.005099
      9.05823      9.40915      6.66063         0.002088     -0.001340     -0.003014
      6.84851      7.07395      1.57829         0.010263      0.000040     -0.014043
      5.73496      7.62322      0.74709         0.000999      0.008586     -0.010156
     11.76689      3.83929      5.82559         0.003912     -0.000537     -0.002978
     12.81587      3.22175      6.70073        -0.000138      0.000545     -0.001006
     30.16967     17.42144      9.17646        -0.004537     -0.015523      0.008882
     31.27126     18.03771      8.38363        -0.000730     -0.007100      0.010632
     25.05548     14.45342     13.35990        -0.001618      0.004088     -0.001408
     24.00121     13.84431     14.22559        -0.001805     -0.000518     -0.000320
     25.05981     17.40532      9.18847         0.003458     -0.006600      0.003333
     24.00425     18.02138      8.32703         0.003614      0.000381      0.000752
     30.15262     14.46991     13.39113        -0.012362      0.012871      0.001717
     31.26225     13.91606     14.21638        -0.008567      0.010453     -0.009162
     27.54245     12.92378      9.13703        -0.011504      0.001874      0.002667
     27.51206     11.70394      8.27731        -0.000096     -0.000499     -0.000209
     27.63343     18.88821     13.36464        -0.003800      0.000056     -0.002993
     27.64819     20.10955     14.22695         0.001055     -0.002352     -0.002617
      9.18669      5.33069      3.77994         0.007295     -0.011824     -0.007015
     27.65667     15.89200     11.26635        -0.006005      0.002236      0.001140
      6.89851      5.11573      6.01935        -0.005073     -0.013243     -0.009645
      7.71597      3.02421      5.67529         0.016842      0.000273      0.029763
     10.79423      6.18033      1.10181         0.002265     -0.005658      0.003923
     11.92756      6.88831      2.94504        -0.001486     -0.001822     -0.000846
      9.20617      2.16580      2.93003        -0.000652     -0.002158     -0.003242
      9.21171      3.48300      1.07094        -0.004693     -0.002504      0.001975
      7.97749      7.66251      5.41912         0.003222      0.001879     -0.010366
     10.24918      7.76285      5.48862         0.003859     -0.004132      0.001812
      7.70735      6.34874      0.97008         0.015158      0.026366     -0.018029
      6.86779      7.35309      2.82767        -0.005798     -0.014938     -0.009125
     10.79973      3.09353      5.46377         0.010286     -0.000445     -0.004255
     11.93340      5.06734      5.51239         0.000755     -0.004014      0.006583
     30.28081     16.17504      9.46667         0.001393     -0.002108     -0.000319
     29.20126     18.17558      9.52709         0.007529     -0.005001      0.005450
     24.89826     14.35693     12.09540        -0.006273     -0.006010      0.001504
     26.03290     15.02330     13.95242        -0.008499      0.003791     -0.000713
     26.03840     18.15168      9.53226         0.003163     -0.005436     -0.000752
     24.90459     16.17926      9.51373         0.000272     -0.002658     -0.002062
     30.23323     14.36146     12.11531        -0.006107      0.006690     -0.001946
     29.18650     15.03278     14.01314        -0.002741      0.004484     -0.000146
     26.42355     13.41577      9.50360        -0.002634     -0.004611      0.002825
     28.69566     13.39366      9.45668         0.000429     -0.002679     -0.000989
     27.62552     19.06814     12.09928         0.001992      0.002668      0.002935
     27.62730     17.75732     13.95860        -0.005690      0.002836      0.001226
      6.64114      4.61474      3.30092        -0.011041      0.012512     -0.020218
 -----------------------------------------------------------------------------------
    total drift:                               -0.012251      0.000015      0.025577


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -747.67356803 eV

  energy  without entropy=     -747.67351847  energy(sigma->0) =     -747.67354325
 


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


    POTLOK:  cpu time    0.4880: real time    0.4922


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


 stress matrix after NEB project (eV)
     -1.95340     -0.59316     -1.06126
     -0.59316     -2.88713     -0.69425
     -1.06126     -0.69425     -2.35197
  FORCES: max atom, RMS     0.035355    0.012064
  FORCE total and by dimension    0.125371    0.029763
  Stress total and by dimension    4.647933    2.887130
 writing wavefunctions
     LOOP+:  cpu time  250.1836: real time  255.7852
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.419   0.452   9.897  10.769
  2        0.419   0.451   9.897  10.767
  3        0.429   0.475   9.901  10.806
  4        0.424   0.462   9.898  10.783
  5        0.423   0.461   9.898  10.782
  6        0.425   0.466   9.899  10.790
  7        0.353   0.485   5.909   6.747
  8        0.329   0.439   6.056   6.824
  9        0.641   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   0.688
 14        0.641   0.047   0.000   0.688
 15        0.641   0.047   0.000   0.688
 16        0.641   0.048   0.000   0.689
 17        0.641   0.047   0.000   0.688
 18        0.641   0.047   0.000   0.688
 19        0.641   0.047   0.000   0.688
 20        0.641   0.047   0.000   0.688
 21        0.642   0.047   0.000   0.689
 22        0.641   0.047   0.000   0.688
 23        0.642   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        0.621   0.121   0.000   0.743
 34        0.871   1.768   0.000   2.639
 35        0.872   1.771   0.000   2.643
 36        0.872   1.770   0.000   2.641
 37        0.872   1.770   0.000   2.642
 38        0.872   1.770   0.000   2.641
 39        0.872   1.769   0.000   2.641
 40        0.870   1.767   0.000   2.637
 41        0.873   1.770   0.000   2.643
 42        0.872   1.769   0.000   2.641
 43        0.871   1.769   0.000   2.640
 44        0.872   1.769   0.000   2.641
 45        0.872   1.770   0.000   2.642
 46        0.872   1.770   0.000   2.642
 47        0.871   1.767   0.000   2.638
 48        0.871   1.769   0.000   2.641
 49        0.872   1.770   0.000   2.642
 50        0.872   1.769   0.000   2.641
 51        0.871   1.769   0.000   2.640
 52        0.871   1.769   0.000   2.640
 53        0.871   1.768   0.000   2.639
 54        0.870   1.765   0.000   2.635
 55        0.872   1.770   0.000   2.642
 56        0.871   1.769   0.000   2.640
 57        0.872   1.769   0.000   2.641
 58        0.862   1.693   0.000   2.555
 59        0.868   1.769   0.000   2.637
 60        0.862   1.692   0.000   2.554
 61        0.867   1.769   0.000   2.636
 62        0.862   1.691   0.000   2.553
 63        0.867   1.769   0.000   2.636
 64        0.860   1.689   0.000   2.549
 65        0.867   1.763   0.000   2.630
 66        0.862   1.692   0.000   2.554
 67        0.867   1.769   0.000   2.637
 68        0.862   1.692   0.000   2.554
 69        0.867   1.769   0.000   2.636
 70        0.861   1.688   0.000   2.549
 71        0.866   1.773   0.000   2.639
 72        0.862   1.690   0.000   2.553
 73        0.867   1.773   0.000   2.640
 74        0.862   1.689   0.000   2.551
 75        0.866   1.772   0.000   2.638
 76        0.860   1.691   0.000   2.551
 77        0.865   1.772   0.000   2.637
 78        0.862   1.686   0.000   2.547
 79        0.865   1.772   0.000   2.638
 80        0.862   1.690   0.000   2.552
 81        0.866   1.772   0.000   2.638
 82        1.552   3.470   0.000   5.023
 83        1.549   3.467   0.000   5.016
 84        1.573   3.560   0.000   5.133
 85        1.568   3.571   0.000   5.139
 86        1.567   3.575   0.000   5.142
 87        1.567   3.575   0.000   5.141
 88        1.566   3.576   0.000   5.143
 89        1.566   3.576   0.000   5.142
 90        1.569   3.570   0.000   5.139
 91        1.566   3.580   0.000   5.146
 92        1.568   3.571   0.000   5.139
 93        1.572   3.559   0.000   5.131
 94        1.567   3.576   0.000   5.143
 95        1.567   3.575   0.000   5.141
 96        1.566   3.575   0.000   5.141
 97        1.567   3.574   0.000   5.140
 98        1.566   3.576   0.000   5.142
 99        1.566   3.577   0.000   5.144
100        1.566   3.576   0.000   5.142
101        1.566   3.575   0.000   5.141
102        1.565   3.576   0.000   5.141
103        1.567   3.573   0.000   5.140
104        1.567   3.573   0.000   5.140
105        1.566   3.573   0.000   5.139
106        1.566   3.575   0.000   5.141
107        1.566   3.576   0.000   5.142
108        1.562   3.519   0.000   5.081
------------------------------------------------
tot      103.167 185.145  71.354 359.666
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.001   0.002   0.006   0.008
  2        0.001   0.001   0.006   0.008
  3        0.001   0.003   0.007   0.011
  4        0.000   0.002   0.005   0.007
  5        0.000   0.001   0.005   0.006
  6        0.001   0.002   0.005   0.008
  7        0.018   0.040   3.824   3.882
  8        0.017   0.059   3.529   3.604
  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        0.006   0.004   0.000   0.010
 34        0.000   0.001   0.000   0.001
 35        0.000   0.001   0.000   0.001
 36       -0.000   0.000   0.000   0.000
 37       -0.000   0.000   0.000   0.000
 38        0.000   0.000   0.000   0.000
 39        0.000   0.000   0.000   0.000
 40        0.000   0.000   0.000   0.000
 41        0.000   0.000   0.000   0.000
 42        0.000   0.001   0.000   0.001
 43        0.000   0.002   0.000   0.002
 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   0.001
 47        0.000   0.000   0.000   0.000
 48        0.000   0.000   0.000   0.000
 49        0.000   0.000   0.000   0.000
 50        0.000   0.000   0.000   0.000
 51        0.000   0.000   0.000   0.000
 52        0.000  -0.001   0.000  -0.001
 53       -0.000  -0.002   0.000  -0.002
 54        0.000   0.001   0.000   0.001
 55        0.000   0.001   0.000   0.001
 56        0.000   0.000   0.000   0.000
 57        0.000   0.000   0.000   0.000
 58        0.000   0.003   0.000   0.004
 59        0.001   0.003   0.000   0.004
 60       -0.000  -0.000   0.000  -0.000
 61        0.000   0.000   0.000   0.001
 62       -0.000  -0.000   0.000  -0.000
 63        0.000   0.001   0.000   0.001
 64        0.001   0.003   0.000   0.004
 65        0.001   0.003   0.000   0.004
 66        0.000   0.002   0.000   0.002
 67        0.001   0.000   0.000   0.001
 68       -0.000  -0.000   0.000  -0.000
 69        0.000   0.000   0.000   0.001
 70        0.001   0.003   0.000   0.004
 71        0.001   0.003   0.000   0.004
 72       -0.000  -0.000   0.000  -0.000
 73        0.000   0.000   0.000   0.000
 74       -0.000  -0.000   0.000  -0.000
 75        0.000   0.000   0.000   0.000
 76        0.000  -0.006   0.000  -0.006
 77        0.001   0.004   0.000   0.005
 78        0.001   0.005   0.000   0.006
 79        0.001   0.002   0.000   0.003
 80       -0.000  -0.000   0.000  -0.000
 81        0.000   0.000   0.000   0.000
 82        0.008   0.144   0.000   0.152
 83        0.006   0.103   0.000   0.109
 84        0.007   0.068   0.000   0.075
 85        0.000   0.012   0.000   0.012
 86        0.000   0.002   0.000   0.002
 87        0.000   0.003   0.000   0.003
 88        0.000   0.003   0.000   0.003
 89        0.000   0.003   0.000   0.004
 90        0.005   0.049   0.000   0.054
 91        0.000   0.007   0.000   0.007
 92        0.000   0.009   0.000   0.009
 93        0.007   0.071   0.000   0.077
 94        0.000   0.002   0.000   0.002
 95        0.000   0.003   0.000   0.003
 96        0.005   0.056   0.000   0.060
 97        0.000   0.006   0.000   0.006
 98        0.000   0.001   0.000   0.001
 99        0.000   0.001   0.000   0.001
100        0.000   0.002   0.000   0.002
101        0.000   0.002   0.000   0.002
102        0.006   0.070   0.000   0.076
103        0.000  -0.000   0.000  -0.000
104        0.000   0.006   0.000   0.006
105        0.004   0.053   0.000   0.057
106        0.000   0.001   0.000   0.001
107        0.000   0.001   0.000   0.001
108        0.010   0.215   0.000   0.225
------------------------------------------------
tot        0.115   1.041   7.385   8.541
 

 total amount of memory used by VASP on root node   176110. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      30458. kBytes
   fftplans  :       9645. kBytes
   grid      :      28985. kBytes
   one-center:        186. kBytes
   wavefun   :      76836. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      486.142
                            User time (sec):      338.865
                          System time (sec):      147.277
                         Elapsed time (sec):      505.225
  
                   Maximum memory used (kb):      343804.
                   Average memory used (kb):           0.
  
                          Minor page faults:       118760
                          Major page faults:            6
                 Voluntary context switches:         7361
