 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 12 2018 02:54:26) complex          
  
 executed on             LinuxIFC date 2018.09.01  09:37:01
 running on   96 total cores
 distrk:  each k-point on   96 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  24 cores,    4 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                   

 ----------------------------------------------------------------------------- 
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|      For optimal performance we recommend to set                            |
|        NCORE= 4 - approx SQRT( number of cores)                             |
|      NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE).     |
|      This setting can  greatly improve the performance of VASP for DFT.     |
|      The default,   NCORE=1            might be grossly inefficient         |
|      on modern multi-core architectures or massively parallel machines.     |
|      Do your own testing !!!!                                               |
|      Unfortunately you need to use the default for GW and RPA calculations. |
|      (for HF NCORE is supported but not extensively tested yet)             |
|                                                                             |
 ----------------------------------------------------------------------------- 

 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:          For very  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  0.120  0.292-  87 1.96  84 1.97  81 1.97  93 1.99
   2  0.291  0.292  0.121-  91 1.96  88 1.96  81 1.97  85 1.99
   3  0.292  0.293  0.293-  90 1.95  81 1.95  94 1.97  86 1.97
   4  0.706  0.879  0.706- 105 1.96  99 1.96  96 1.97  82 1.99
   5  0.707  0.705  0.705-  97 1.96 100 1.96 103 1.97  82 1.99
   6  0.707  0.705  0.881- 102 1.96  98 1.96 106 1.96  82 1.99
   7  0.115  0.284  0.285- 107 1.65  92 1.98  83 1.98  81 2.00  89 2.04
   8  0.883  0.703  0.702-  82 1.95 101 1.96  95 1.97 104 1.97
   9  0.934  0.164  0.466-  33 1.09
  10  0.165  0.928  0.463-  34 1.09
  11  0.451  0.451  0.932-  35 1.09
  12  0.451  0.452  0.164-  36 1.09
  13  0.453  0.931  0.164-  37 1.09
  14  0.453  0.164  0.931-  38 1.09
  15  0.924  0.449  0.450-  39 1.09
  16  0.161  0.446  0.447-  40 1.09
  17  0.165  0.461  0.930-  41 1.09
  18  0.933  0.466  0.164-  42 1.09
  19  0.451  0.932  0.451-  43 1.09
  20  0.451  0.165  0.451-  44 1.09
  21  0.066  0.834  0.550-  45 1.09
  22  0.835  0.071  0.552-  46 1.09
  23  0.547  0.548  0.835-  47 1.09
  24  0.548  0.548  0.068-  48 1.09
  25  0.547  0.068  0.548-  49 1.09
  26  0.546  0.835  0.548-  50 1.09
  27  0.069  0.548  0.834-  51 1.09
  28  0.836  0.552  0.069-  52 1.09
  29  0.831  0.546  0.546-  53 1.09
  30  0.068  0.542  0.543-  54 1.09
  31  0.549  0.068  0.835-  55 1.09
  32  0.549  0.834  0.068-  56 1.09
  33  0.962  0.092  0.485-   9 1.09  46 1.39  58 1.40
  34  0.093  0.958  0.483-  10 1.09  45 1.39  58 1.40
  35  0.473  0.473  0.961-  11 1.09  47 1.39  60 1.40
  36  0.473  0.473  0.092-  12 1.09  48 1.39  60 1.40
  37  0.475  0.960  0.092-  13 1.09  56 1.39  62 1.40
  38  0.475  0.092  0.960-  14 1.09  55 1.39  62 1.40
  39  0.955  0.470  0.471-  15 1.09  53 1.40  64 1.40
  40  0.088  0.468  0.469-  16 1.09  54 1.39  64 1.41
  41  0.093  0.482  0.959-  17 1.09  51 1.39  66 1.41
  42  0.962  0.485  0.092-  18 1.09  52 1.39  66 1.40
  43  0.472  0.961  0.473-  19 1.09  50 1.39  68 1.40
  44  0.472  0.092  0.473-  20 1.09  49 1.39  68 1.40
  45  0.038  0.907  0.531-  21 1.09  34 1.39  70 1.40
  46  0.908  0.040  0.533-  22 1.09  33 1.39  70 1.41
  47  0.526  0.526  0.907-  23 1.09  35 1.39  72 1.40
  48  0.526  0.526  0.039-  24 1.09  36 1.39  72 1.40
  49  0.526  0.039  0.527-  25 1.09  44 1.39  74 1.40
  50  0.525  0.907  0.526-  26 1.09  43 1.39  74 1.40
  51  0.039  0.530  0.906-  27 1.09  41 1.39  76 1.41
  52  0.908  0.532  0.039-  28 1.09  42 1.39  76 1.41
  53  0.903  0.524  0.524-  29 1.09  39 1.40  78 1.41
  54  0.037  0.522  0.522-  30 1.09  40 1.39  78 1.40
  55  0.528  0.038  0.907-  31 1.09  38 1.39  80 1.40
  56  0.528  0.907  0.039-  32 1.09  37 1.39  80 1.40
  57  0.115  0.106  0.407-  84 1.27  83 1.29  58 1.50
  58  0.055  0.051  0.460-  33 1.40  34 1.40  57 1.50
  59  0.389  0.388  0.112-  85 1.27  86 1.28  60 1.50
  60  0.446  0.446  0.054-  35 1.40  36 1.40  59 1.50
  61  0.390  0.111  0.111-  87 1.28  88 1.28  62 1.50
  62  0.448  0.053  0.053-  38 1.40  37 1.40  61 1.50
  63  0.108  0.384  0.385-  89 1.28  90 1.28  64 1.51
  64  0.048  0.442  0.443-  39 1.40  40 1.41  63 1.51
  65  0.114  0.406  0.108-  91 1.27  92 1.29  66 1.50
  66  0.055  0.459  0.052-  42 1.40  41 1.41  65 1.50
  67  0.389  0.112  0.387-  93 1.27  94 1.28  68 1.50
  68  0.445  0.054  0.445-  43 1.40  44 1.40  67 1.50
  69  0.887  0.890  0.610-  96 1.28  95 1.29  70 1.49
  70  0.945  0.947  0.557-  45 1.40  46 1.41  69 1.49
  71  0.611  0.611  0.888-  98 1.28  97 1.28  72 1.49
  72  0.553  0.553  0.946-  47 1.40  48 1.40  71 1.49
  73  0.610  0.888  0.611-  99 1.28 100 1.28  74 1.50
  74  0.553  0.946  0.554-  50 1.40  49 1.40  73 1.50
  75  0.887  0.610  0.891- 102 1.28 101 1.28  76 1.49
  76  0.946  0.556  0.946-  51 1.41  52 1.41  75 1.49
  77  0.888  0.608  0.607- 103 1.28 104 1.29  78 1.50
  78  0.943  0.550  0.550-  54 1.40  53 1.41  77 1.50
  79  0.611  0.888  0.888- 106 1.28 105 1.28  80 1.50
  80  0.555  0.945  0.946-  55 1.40  56 1.40  79 1.50
  81  0.246  0.251  0.252-   3 1.95   2 1.97   1 1.97   7 2.00
  82  0.754  0.747  0.749-   8 1.95   6 1.99   4 1.99   5 1.99
  83  0.080  0.190  0.398-  57 1.29   7 1.98
  84  0.197  0.066  0.374-  57 1.27   1 1.97
  85  0.368  0.364  0.073-  59 1.27   2 1.99
  86  0.366  0.367  0.195-  59 1.28   3 1.97
  87  0.367  0.071  0.195-  61 1.28   1 1.96
  88  0.368  0.194  0.071-  61 1.28   2 1.96
  89  0.073  0.359  0.360-  63 1.28   7 2.04
  90  0.191  0.365  0.365-  63 1.28   3 1.95
  91  0.197  0.373  0.068-  65 1.27   2 1.96
  92  0.079  0.396  0.191-  65 1.29   7 1.98
  93  0.367  0.073  0.364-  67 1.27   1 1.99
  94  0.366  0.196  0.366-  67 1.28   3 1.97
  95  0.926  0.806  0.629-  69 1.29   8 1.97
  96  0.803  0.930  0.633-  69 1.28   4 1.97
  97  0.633  0.633  0.804-  71 1.28   5 1.96
  98  0.633  0.633  0.927-  71 1.28   6 1.96
  99  0.632  0.927  0.634-  73 1.28   4 1.96
 100  0.633  0.804  0.632-  73 1.28   5 1.96
 101  0.923  0.632  0.806-  75 1.28   8 1.96
 102  0.803  0.632  0.932-  75 1.28   6 1.96
 103  0.804  0.631  0.631-  77 1.28   5 1.97
 104  0.929  0.630  0.629-  77 1.29   8 1.97
 105  0.633  0.927  0.804-  79 1.28   4 1.96
 106  0.634  0.804  0.928-  79 1.28   6 1.96
 107  0.132  0.227  0.229-   7 1.65
 

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      4 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.250000  0.250000  0.250000      2.000000
 -0.250000  0.250000  0.250000      2.000000
  0.250000 -0.250000  0.250000      2.000000
 -0.250000 -0.250000  0.250000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.013580  0.007821  0.005533      2.000000
 -0.013580  0.023521  0.016640      2.000000
  0.013580 -0.023521  0.016598      2.000000
 -0.013580 -0.007821  0.027706      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      4   k-points in BZ     NKDIM =      4   number of bands    NBANDS=    292
   number of dos      NEDOS =    301   number of ions     NIONS =    107
   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  24  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.

 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 =     466.0000    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 =  0.86E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      41.29       278.62
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.773518  1.461737  8.140769  0.598330
  Thomas-Fermi vector in A             =   1.875379
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of 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), +10 PAW based schemes


 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
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
 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
   LLRAUG    =     F  two centre corrections for induced 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           59
 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) 
   0.29077907  0.12032257  0.29203589
   0.29135162  0.29192465  0.12066286
   0.29236976  0.29343112  0.29286885
   0.70610077  0.87917058  0.70618383
   0.70665109  0.70528803  0.70530899
   0.70700634  0.70484116  0.88089136
   0.11542927  0.28378078  0.28484770
   0.88346014  0.70327149  0.70154306
   0.93419714  0.16394746  0.46649546
   0.16477025  0.92800572  0.46252477
   0.45097190  0.45124836  0.93176374
   0.45147324  0.45172253  0.16435237
   0.45330344  0.93091238  0.16416490
   0.45335843  0.16397656  0.93107703
   0.92431516  0.44913581  0.45021252
   0.16065443  0.44624085  0.44704222
   0.16538360  0.46072209  0.92956002
   0.93311304  0.46605263  0.16378997
   0.45058482  0.93218034  0.45078888
   0.45115613  0.16462641  0.45128480
   0.06623224  0.83448483  0.54993305
   0.83548406  0.07059727  0.55197124
   0.54726182  0.54778400  0.83494561
   0.54792328  0.54800193  0.06768448
   0.54703324  0.06804468  0.54808697
   0.54646760  0.83526077  0.54766817
   0.06877388  0.54812791  0.83432870
   0.83617456  0.55192183  0.06891896
   0.83083209  0.54568596  0.54610396
   0.06758266  0.54222422  0.54293964
   0.54906711  0.06763738  0.83466109
   0.54915456  0.83447189  0.06787061
   0.96233189  0.09175371  0.48541355
   0.09262628  0.95847090  0.48323177
   0.47258546  0.47285509  0.96074782
   0.47289120  0.47311995  0.09218267
   0.47471698  0.96008684  0.09198457
   0.47473732  0.09179570  0.96025988
   0.95523517  0.46982066  0.47067754
   0.08835170  0.46832768  0.46905018
   0.09314639  0.48194476  0.95919691
   0.96218418  0.48472541  0.09165152
   0.47213420  0.96108372  0.47255885
   0.47246414  0.09244533  0.47285932
   0.03805798  0.90663483  0.53123300
   0.90760713  0.03988952  0.53279122
   0.52593330  0.52631914  0.90711265
   0.52630585  0.52649591  0.03861065
   0.52561030  0.03884765  0.52652308
   0.52528157  0.90740824  0.52624920
   0.03937201  0.53017737  0.90641597
   0.90833774  0.53235993  0.03894237
   0.90320438  0.52355750  0.52404215
   0.03662414  0.52177932  0.52230178
   0.52779116  0.03840289  0.90684475
   0.52782598  0.90665498  0.03861331
   0.11497689  0.10630164  0.40668920
   0.05517966  0.05141147  0.46046198
   0.38873989  0.38775210  0.11156877
   0.44581880  0.44581501  0.05362254
   0.38967988  0.11054777  0.11073980
   0.44767368  0.05299918  0.05316651
   0.10783209  0.38393074  0.38453566
   0.04839044  0.44175502  0.44255368
   0.11432869  0.40553172  0.10767918
   0.05512556  0.45932174  0.05218929
   0.38851210  0.11191370  0.38723862
   0.44547793  0.05394070  0.44542882
   0.88716559  0.89031982  0.60962031
   0.94513562  0.94683293  0.55655352
   0.61087408  0.61050082  0.88814137
   0.55323474  0.55335845  0.94571001
   0.61017173  0.88823592  0.61075840
   0.55250743  0.94590356  0.55351750
   0.88701424  0.60984821  0.89053854
   0.94625643  0.55621659  0.94582568
   0.88798099  0.60789274  0.60729028
   0.94341365  0.55011928  0.55024748
   0.61122948  0.88805665  0.88831554
   0.55456663  0.94547868  0.94568341
   0.24635062  0.25129770  0.25164763
   0.75381001  0.74696953  0.74869736
   0.07993619  0.18950398  0.39768685
   0.19722221  0.06587504  0.37376634
   0.36755263  0.36384515  0.07272279
   0.36616827  0.36678596  0.19548234
   0.36714257  0.07081715  0.19466998
   0.36783284  0.19449745  0.07112600
   0.07322234  0.35852159  0.36003480
   0.19103056  0.36516472  0.36455060
   0.19682762  0.37301675  0.06758543
   0.07873995  0.39615714  0.19106758
   0.36711267  0.07301300  0.36362457
   0.36628319  0.19581261  0.36600047
   0.92603815  0.80570016  0.62928960
   0.80310596  0.92963303  0.63283882
   0.63325514  0.63265252  0.80404832
   0.63332613  0.63273529  0.92749590
   0.63229000  0.92744044  0.63355212
   0.63314812  0.80412225  0.63245525
   0.92299730  0.63157596  0.80563646
   0.80304277  0.63173927  0.93182091
   0.80358194  0.63132601  0.63134508
   0.92908986  0.62988041  0.62863014
   0.63296125  0.92744857  0.80421650
   0.63356213  0.80399670  0.92770132
   0.13175059  0.22681392  0.22861127
 
 position of ions in cartesian coordinates  (Angst):
   9.15571000  3.47045000  4.39302000
   9.16837000  5.29787000  1.81510000
  10.78907000  6.23646000  4.40555000
  27.61868000 17.77576000 10.62294000
  26.01721000 14.99718000 10.60978000
  27.63883000 15.92254000 13.25102000
   7.36879000  6.03991000  4.28489000
  29.21878000 14.94501000 10.55313000
  23.01161000  5.09292000  7.01737000
  15.85663000 17.26079000  6.95764000
  21.05599000 12.14717000 14.01628000
  13.99261000  8.07914000  2.47231000
  18.44363000 15.72262000  2.46949000
  18.44439000  7.56070000 14.00595000
  25.30952000  9.55603000  6.77243000
  11.19528000  9.49301000  6.72474000
  15.86561000 12.28660000 13.98313000
  22.98613000  8.30476000  2.46385000
  21.04849000 17.26506000  6.78110000
  13.98525000  5.02297000  6.78856000
  13.98626000 16.23307000  8.27250000
  21.12177000  4.05766000  8.30316000
  22.82600000 13.17301000 12.55987000
  15.76459000  9.10169000  1.01816000
  15.75229000  3.99631000  8.24473000
  22.81323000 16.23342000  8.23843000
  14.01495000 13.17522000 12.55059000
  21.11857000  9.17078000  1.03673000
  25.36326000 11.60555000  8.21490000
  11.25142000 11.53352000  8.16730000
  18.42873000  5.51176000 12.55559000
  18.43078000 13.67271000  1.02096000
  23.03824000  4.04169000  7.30195000
  15.00043000 17.85677000  7.26913000
  21.92042000 12.64579000 14.45228000
  13.91868000  8.03721000  1.38668000
  18.44124000 15.80470000  1.38370000
  18.44143000  6.56419000 14.44494000
  26.25821000  9.99470000  7.08028000
  10.27089000  9.96224000  7.05580000
  15.00481000 12.78256000 14.42895000
  23.02825000  8.21953000  1.37869000
  21.91250000 17.84177000  7.10858000
  13.91082000  3.98605000  7.11310000
  13.96051000 17.28476000  7.99120000
  21.98943000  3.46592000  8.01464000
  22.90093000 13.21385000 13.64546000
  14.90019000  8.60420000  0.58081000
  14.88980000  3.41601000  7.92035000
  22.89103000 17.27063000  7.91623000
  13.97293000 13.27170000 13.63498000
  21.99019000  8.69951000  0.58580000
  26.28805000 11.13537000  7.88303000
  10.30264000 11.09776000  7.85685000
  18.43313000  5.42874000 13.64143000
  18.43400000 14.66886000  0.58085000
   6.84737000  3.85568000  6.11772000
   5.73625000  3.26560000  6.92661000
  11.76105000  6.77830000  1.67830000
  12.81290000  7.39683000  0.80663000
   9.21435000  2.35168000  1.66583000
   9.22032000  1.12785000  0.79977000
   9.07182000  8.16702000  5.78447000
   9.04584000  9.39761000  6.65722000
   6.83748000  7.04128000  1.61979000
   5.73193000  7.60469000  0.78507000
  11.75529000  3.84191000  5.82513000
  12.80598000  3.22611000  6.70047000
  30.16424000 17.44079000  9.17036000
  31.26320000 18.06051000  8.37209000
  25.06598000 14.45604000 13.36008000
  24.00882000 13.85019000 14.22607000
  25.05631000 17.41359000  9.18748000
  23.99870000 18.02956000  8.32642000
  30.16556000 14.45836000 13.39614000
  31.27142000 13.89640000 14.22781000
  27.55324000 12.92288000  9.13531000
  27.51488000 11.69828000  8.27723000
  27.63373000 18.88479000 13.36270000
  27.64920000 20.10551000 14.22567000
   9.17321000  5.34539000  3.78547000
  27.66987000 15.89255000 11.26246000
   6.88657000  5.13519000  5.98230000
   7.68501000  3.03591000  5.62247000
  10.79231000  6.19061000  1.09395000
  11.92602000  6.88948000  2.94059000
   9.20706000  2.16360000  2.92837000
   9.22103000  3.48054000  1.06993000
   7.97442000  7.63155000  5.41591000
  10.24607000  7.76151000  5.48384000
   7.68662000  6.30964000  1.01667000
   6.86487000  7.33459000  2.87418000
  10.78484000  3.09592000  5.46991000
  11.92393000  5.06755000  5.50565000
  30.28088000 16.19532000  9.46624000
  29.19344000 18.19126000  9.51963000
  24.90678000 14.36282000 12.09509000
  26.04727000 15.01975000 13.95208000
  26.03523000 18.16007000  9.53036000
  24.90368000 16.18696000  9.51386000
  30.24539000 14.35408000 12.11898000
  29.20230000 15.02683000 14.01714000
  26.43746000 13.42446000  9.49716000
  28.70958000 13.38698000  9.45632000
  27.62151000 19.06657000 12.09762000
  27.63287000 17.75296000 13.95517000
   6.62530000  4.83246000  3.43894000
 


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


 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 :      4988     4913

 maximum number of plane-waves:    118963
 maximum index in each direction: 
   IXMAX=   34   IYMAX=   34   IZMAX=   34
   IXMIN=  -34   IYMIN=  -34   IZMIN=  -34


 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 MPI-rank0   239182. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      22831. kBytes
   fftplans  :      11435. kBytes
   grid      :      34043. kBytes
   one-center:        155. kBytes
   wavefun   :     140718. kBytes
 
     INWAV:  cpu time   10.6923: real time   10.7480
 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          679 (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:  cpu time    0.0031: real time    0.0031


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


    POTLOK:  cpu time    0.4650: real time    0.4661
    SETDIJ:  cpu time    0.0218: real time    0.0218
    TRIAL :  cpu time   15.7216: real time   15.7555
    CORREC:  cpu time    4.6242: real time    4.6353
    CHARGE:  cpu time    1.2987: real time    1.3013
    --------------------------------------------
      LOOP:  cpu time   22.1914: real time   22.2484

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7374854E+03  (-0.1114539E-06)
 number of electron     465.9999999 magnetization       8.0000003
 augmentation part       79.3748375 magnetization       5.3501459

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       277.81248806
  Ewald energy   TEWEN  =     32461.47728834
  -Hartree energ DENC   =    -59495.39584590
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1843.27948082
  PAW double counting   =     44382.93077377   -45561.87505226
  entropy T*S    EENTRO =        -0.00012103
  eigenvalues    EBANDS =     -5363.82917573
  atomic energy  EATOM  =     30718.11474229
  ---------------------------------------------------
  free energy    TOTEN  =      -737.48542130 eV

  energy without entropy =     -737.48530028  energy(sigma->0) =     -737.48536079


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




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


    POTLOK:  cpu time    0.4618: real time    0.4622
    SETDIJ:  cpu time    0.0226: real time    0.0225
    TRIAL :  cpu time   15.7105: real time   15.7432
    CORREC:  cpu time    4.5928: real time    4.6023
    EDDIAG:  cpu time    4.8069: real time    4.8163
    CHARGE:  cpu time    1.2831: real time    1.2858
    --------------------------------------------
      LOOP:  cpu time   26.8798: real time   26.9467

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1203516E-06  (-0.8278082E-06)
 number of electron     465.9999999 magnetization       8.0000003
 augmentation part       79.3748921 magnetization       5.3501745

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       277.81248806
  Ewald energy   TEWEN  =     32461.47728834
  -Hartree energ DENC   =    -59495.39943738
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1843.27950001
  PAW double counting   =     44382.93459769   -45561.87905294
  entropy T*S    EENTRO =        -0.00012120
  eigenvalues    EBANDS =     -5363.82542646
  atomic energy  EATOM  =     30718.11474229
  ---------------------------------------------------
  free energy    TOTEN  =      -737.48542142 eV

  energy without entropy =     -737.48530022  energy(sigma->0) =     -737.48536082


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


  average scaling for gradient   0.9855


 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 -41.5830       2 -41.5837       3 -41.5327       4 -41.9499       5 -41.9744
       6 -41.9144       7 -54.0374       8 -53.4263       9 -40.9765      10 -40.9355
      11 -40.8892      12 -40.8836      13 -40.8705      14 -40.8712      15 -40.9550
      16 -40.8548      17 -40.8978      18 -40.9428      19 -40.8930      20 -40.8883
      21 -41.0092      22 -40.9999      23 -40.9338      24 -40.9264      25 -40.9378
      26 -40.9442      27 -41.0019      28 -40.9321      29 -40.9808      30 -40.9841
      31 -40.9176      32 -40.9161      33 -57.8733      34 -57.8392      35 -57.7825
      36 -57.7774      37 -57.7660      38 -57.7666      39 -57.8491      40 -57.7758
      41 -57.8059      42 -57.8298      43 -57.7893      44 -57.7839      45 -57.8761
      46 -57.8932      47 -57.8094      48 -57.8056      49 -57.8187      50 -57.8227
      51 -57.8606      52 -57.8264      53 -57.8783      54 -57.8486      55 -57.7951
      56 -57.7943      57 -60.6762      58 -58.1683      59 -60.6263      60 -58.0848
      61 -60.6359      62 -58.0739      63 -60.6247      64 -58.1334      65 -60.6483
      66 -58.1257      67 -60.6263      68 -58.0887      69 -60.9223      70 -58.2199
      71 -60.8309      72 -58.1255      73 -60.8525      74 -58.1467      75 -60.8390
      76 -58.1902      77 -60.9409      78 -58.2017      79 -60.8197      80 -58.1156
      81 -78.7757      82 -79.2454      83 -79.4664      84 -79.4467      85 -79.3207
      86 -79.3522      87 -79.3637      88 -79.3627      89 -79.3265      90 -79.2969
      91 -79.4138      92 -79.4589      93 -79.3169      94 -79.3506      95 -79.7430
      96 -79.6663      97 -79.5810      98 -79.5761      99 -79.5999     100 -79.6012
     101 -79.7596     102 -79.5734     103 -79.6837     104 -79.7393     105 -79.5708
     106 -79.5673     107 -78.4539
 
 
 
 E-fermi :  -2.9376     XC(G=0):  -3.0159     alpha+bet : -1.9206


 spin component 1

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -26.1332      1.00000
      2     -26.1132      1.00000
      3     -26.0715      1.00000
      4     -26.0307      1.00000
      5     -26.0036      1.00000
      6     -25.9921      1.00000
      7     -25.8858      1.00000
      8     -25.8403      1.00000
      9     -25.8052      1.00000
     10     -25.7844      1.00000
     11     -25.7720      1.00000
     12     -25.7283      1.00000
     13     -23.9149      1.00000
     14     -23.8962      1.00000
     15     -23.8439      1.00000
     16     -23.8136      1.00000
     17     -23.7951      1.00000
     18     -23.7701      1.00000
     19     -23.6729      1.00000
     20     -23.6340      1.00000
     21     -23.5984      1.00000
     22     -23.5949      1.00000
     23     -23.5569      1.00000
     24     -23.5211      1.00000
     25     -22.3689      1.00000
     26     -21.9583      1.00000
     27     -21.0731      1.00000
     28     -20.4192      1.00000
     29     -20.3702      1.00000
     30     -20.3685      1.00000
     31     -20.3555      1.00000
     32     -20.3490      1.00000
     33     -20.3355      1.00000
     34     -18.1099      1.00000
     35     -18.0660      1.00000
     36     -18.0520      1.00000
     37     -18.0316      1.00000
     38     -18.0210      1.00000
     39     -18.0123      1.00000
     40     -17.5038      1.00000
     41     -17.4550      1.00000
     42     -17.4537      1.00000
     43     -17.4408      1.00000
     44     -17.4352      1.00000
     45     -17.4205      1.00000
     46     -15.4357      1.00000
     47     -15.3811      1.00000
     48     -15.3627      1.00000
     49     -15.3317      1.00000
     50     -15.3058      1.00000
     51     -15.3010      1.00000
     52     -13.9971      1.00000
     53     -13.9547      1.00000
     54     -13.9483      1.00000
     55     -13.9346      1.00000
     56     -13.9260      1.00000
     57     -13.9133      1.00000
     58     -13.5799      1.00000
     59     -13.4504      1.00000
     60     -13.4121      1.00000
     61     -13.3946      1.00000
     62     -13.3155      1.00000
     63     -13.3098      1.00000
     64     -12.7191      1.00000
     65     -12.6583      1.00000
     66     -12.6427      1.00000
     67     -12.6310      1.00000
     68     -12.5944      1.00000
     69     -12.5890      1.00000
     70     -11.9075      1.00000
     71     -11.8840      1.00000
     72     -11.8645      1.00000
     73     -11.8098      1.00000
     74     -11.7674      1.00000
     75     -11.7557      1.00000
     76     -11.7370      1.00000
     77     -11.6907      1.00000
     78     -11.6683      1.00000
     79     -11.6665      1.00000
     80     -11.6497      1.00000
     81     -11.6193      1.00000
     82     -11.4666      1.00000
     83     -11.4493      1.00000
     84     -11.4398      1.00000
     85     -11.2753      1.00000
     86     -11.1635      1.00000
     87     -11.1443      1.00000
     88     -10.8618      1.00000
     89     -10.8411      1.00000
     90     -10.7908      1.00000
     91     -10.7729      1.00000
     92     -10.7676      1.00000
     93     -10.7401      1.00000
     94     -10.2930      1.00000
     95     -10.2666      1.00000
     96     -10.2624      1.00000
     97     -10.2471      1.00000
     98     -10.2217      1.00000
     99     -10.1697      1.00000
    100     -10.0751      1.00000
    101     -10.0604      1.00000
    102     -10.0376      1.00000
    103     -10.0211      1.00000
    104      -9.9963      1.00000
    105      -9.9740      1.00000
    106      -9.9554      1.00000
    107      -9.9472      1.00000
    108      -9.9009      1.00000
    109      -9.8538      1.00000
    110      -9.8432      1.00000
    111      -9.8182      1.00000
    112      -9.8089      1.00000
    113      -9.8008      1.00000
    114      -9.7800      1.00000
    115      -9.7743      1.00000
    116      -9.7618      1.00000
    117      -9.7589      1.00000
    118      -9.7540      1.00000
    119      -9.7458      1.00000
    120      -9.7396      1.00000
    121      -9.6703      1.00000
    122      -9.6429      1.00000
    123      -9.5514      1.00000
    124      -9.5088      1.00000
    125      -9.4935      1.00000
    126      -9.3364      1.00000
    127      -9.3320      1.00000
    128      -9.3152      1.00000
    129      -9.3057      1.00000
    130      -9.2127      1.00000
    131      -9.1785      1.00000
    132      -9.1636      1.00000
    133      -9.1518      1.00000
    134      -9.1495      1.00000
    135      -9.1434      1.00000
    136      -9.1268      1.00000
    137      -9.1226      1.00000
    138      -9.0413      1.00000
    139      -8.9983      1.00000
    140      -8.9935      1.00000
    141      -8.9587      1.00000
    142      -8.9441      1.00000
    143      -8.9361      1.00000
    144      -8.9234      1.00000
    145      -8.7368      1.00000
    146      -8.6563      1.00000
    147      -8.6426      1.00000
    148      -8.6274      1.00000
    149      -8.6182      1.00000
    150      -8.5681      1.00000
    151      -8.5255      1.00000
    152      -8.4536      1.00000
    153      -8.4050      1.00000
    154      -8.3904      1.00000
    155      -8.3320      1.00000
    156      -8.3146      1.00000
    157      -8.2671      1.00000
    158      -8.2608      1.00000
    159      -8.2130      1.00000
    160      -8.1276      1.00000
    161      -8.0834      1.00000
    162      -8.0714      1.00000
    163      -7.9855      1.00000
    164      -7.9721      1.00000
    165      -7.9179      1.00000
    166      -7.8990      1.00000
    167      -7.8545      1.00000
    168      -7.8402      1.00000
    169      -7.8259      1.00000
    170      -7.7797      1.00000
    171      -7.6576      1.00000
    172      -7.6081      1.00000
    173      -7.5332      1.00000
    174      -7.3316      1.00000
    175      -7.3119      1.00000
    176      -7.3000      1.00000
    177      -7.2242      1.00000
    178      -7.1364      1.00000
    179      -7.1120      1.00000
    180      -7.0742      1.00000
    181      -7.0680      1.00000
    182      -7.0526      1.00000
    183      -7.0480      1.00000
    184      -6.9880      1.00000
    185      -6.8252      1.00000
    186      -6.8064      1.00000
    187      -6.7275      1.00000
    188      -6.6771      1.00000
    189      -6.5823      1.00000
    190      -6.5133      1.00000
    191      -6.5021      1.00000
    192      -6.4923      1.00000
    193      -6.4665      1.00000
    194      -6.4383      1.00000
    195      -6.3815      1.00000
    196      -6.2928      1.00000
    197      -6.2677      1.00000
    198      -6.1558      1.00000
    199      -6.1255      1.00000
    200      -6.0832      1.00000
    201      -5.9797      1.00000
    202      -5.9445      1.00000
    203      -5.9116      1.00000
    204      -5.8926      1.00000
    205      -5.8105      1.00000
    206      -5.7867      1.00000
    207      -5.7713      1.00000
    208      -5.7459      1.00000
    209      -5.7261      1.00000
    210      -5.6874      1.00000
    211      -5.6610      1.00000
    212      -5.6150      1.00000
    213      -5.5595      1.00000
    214      -5.5306      1.00000
    215      -5.5072      1.00000
    216      -5.4839      1.00000
    217      -5.4639      1.00000
    218      -5.4168      1.00000
    219      -5.4101      1.00000
    220      -5.3980      1.00000
    221      -5.3913      1.00000
    222      -5.3780      1.00000
    223      -5.3668      1.00000
    224      -5.3379      1.00000
    225      -5.3287      1.00000
    226      -5.3265      1.00000
    227      -5.3183      1.00000
    228      -5.3037      1.00000
    229      -5.1380      1.00000
    230      -5.0933      1.00000
    231      -5.0277      1.00000
    232      -4.9311      1.00000
    233      -4.8454      1.00000
    234      -4.6275      1.00000
    235      -4.4958      1.00000
    236      -4.4140      1.00000
    237      -4.0704      1.00000
    238      -2.5260      0.00000
    239      -1.7177      0.00000
    240      -1.6961      0.00000
    241      -1.6829      0.00000
    242      -1.6628      0.00000
    243      -1.5962      0.00000
    244      -1.5770      0.00000
    245      -0.4498      0.00000
    246      -0.2219      0.00000
    247      -0.1992      0.00000
    248      -0.1790      0.00000
    249      -0.1701      0.00000
    250      -0.1569      0.00000
    251      -0.1400      0.00000
    252      -0.0015      0.00000
    253       0.0309      0.00000
    254       0.0415      0.00000
    255       0.1572      0.00000
    256       0.2296      0.00000
    257       0.2452      0.00000
    258       0.2596      0.00000
    259       0.7264      0.00000
    260       0.8259      0.00000
    261       0.8743      0.00000
    262       0.9085      0.00000
    263       1.0697      0.00000
    264       1.0973      0.00000
    265       1.1518      0.00000
    266       1.3572      0.00000
    267       1.3598      0.00000
    268       1.4044      0.00000
    269       1.4898      0.00000
    270       1.5707      0.00000
    271       1.5819      0.00000
    272       1.6105      0.00000
    273       1.6902      0.00000
    274       1.7087      0.00000
    275       1.7404      0.00000
    276       1.7773      0.00000
    277       1.8291      0.00000
    278       1.8355      0.00000
    279       1.8896      0.00000
    280       1.9560      0.00000
    281       1.9734      0.00000
    282       2.0015      0.00000
    283       2.0396      0.00000
    284       2.0566      0.00000
    285       2.0820      0.00000
    286       2.1688      0.00000
    287       2.1893      0.00000
    288       2.2012      0.00000
    289       2.2665      0.00000
    290       2.3815      0.00000
    291       2.4196      0.00000
    292       2.4991      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -26.1332      1.00000
      2     -26.1132      1.00000
      3     -26.0715      1.00000
      4     -26.0307      1.00000
      5     -26.0036      1.00000
      6     -25.9921      1.00000
      7     -25.8858      1.00000
      8     -25.8403      1.00000
      9     -25.8052      1.00000
     10     -25.7844      1.00000
     11     -25.7720      1.00000
     12     -25.7283      1.00000
     13     -23.9149      1.00000
     14     -23.8962      1.00000
     15     -23.8439      1.00000
     16     -23.8136      1.00000
     17     -23.7951      1.00000
     18     -23.7702      1.00000
     19     -23.6729      1.00000
     20     -23.6340      1.00000
     21     -23.5984      1.00000
     22     -23.5949      1.00000
     23     -23.5569      1.00000
     24     -23.5211      1.00000
     25     -22.3689      1.00000
     26     -21.9584      1.00000
     27     -21.0731      1.00000
     28     -20.4192      1.00000
     29     -20.3702      1.00000
     30     -20.3685      1.00000
     31     -20.3555      1.00000
     32     -20.3490      1.00000
     33     -20.3356      1.00000
     34     -18.1097      1.00000
     35     -18.0656      1.00000
     36     -18.0505      1.00000
     37     -18.0332      1.00000
     38     -18.0211      1.00000
     39     -18.0127      1.00000
     40     -17.5039      1.00000
     41     -17.4550      1.00000
     42     -17.4537      1.00000
     43     -17.4408      1.00000
     44     -17.4352      1.00000
     45     -17.4205      1.00000
     46     -15.4254      1.00000
     47     -15.3752      1.00000
     48     -15.3611      1.00000
     49     -15.3390      1.00000
     50     -15.3138      1.00000
     51     -15.3056      1.00000
     52     -13.9975      1.00000
     53     -13.9541      1.00000
     54     -13.9472      1.00000
     55     -13.9369      1.00000
     56     -13.9271      1.00000
     57     -13.9142      1.00000
     58     -13.5239      1.00000
     59     -13.4693      1.00000
     60     -13.4107      1.00000
     61     -13.3905      1.00000
     62     -13.3578      1.00000
     63     -13.3159      1.00000
     64     -12.6962      1.00000
     65     -12.6543      1.00000
     66     -12.6481      1.00000
     67     -12.6323      1.00000
     68     -12.5999      1.00000
     69     -12.5937      1.00000
     70     -11.9132      1.00000
     71     -11.8838      1.00000
     72     -11.8703      1.00000
     73     -11.8055      1.00000
     74     -11.7639      1.00000
     75     -11.7450      1.00000
     76     -11.7129      1.00000
     77     -11.6965      1.00000
     78     -11.6895      1.00000
     79     -11.6674      1.00000
     80     -11.6519      1.00000
     81     -11.6255      1.00000
     82     -11.4711      1.00000
     83     -11.4528      1.00000
     84     -11.4168      1.00000
     85     -11.2773      1.00000
     86     -11.1664      1.00000
     87     -11.1479      1.00000
     88     -10.8616      1.00000
     89     -10.8409      1.00000
     90     -10.7909      1.00000
     91     -10.7723      1.00000
     92     -10.7673      1.00000
     93     -10.7398      1.00000
     94     -10.2938      1.00000
     95     -10.2675      1.00000
     96     -10.2626      1.00000
     97     -10.2466      1.00000
     98     -10.2216      1.00000
     99     -10.1712      1.00000
    100     -10.0776      1.00000
    101     -10.0606      1.00000
    102     -10.0384      1.00000
    103     -10.0190      1.00000
    104      -9.9969      1.00000
    105      -9.9787      1.00000
    106      -9.9569      1.00000
    107      -9.9465      1.00000
    108      -9.8942      1.00000
    109      -9.8500      1.00000
    110      -9.8418      1.00000
    111      -9.8198      1.00000
    112      -9.8065      1.00000
    113      -9.8049      1.00000
    114      -9.7828      1.00000
    115      -9.7757      1.00000
    116      -9.7666      1.00000
    117      -9.7584      1.00000
    118      -9.7487      1.00000
    119      -9.7434      1.00000
    120      -9.7370      1.00000
    121      -9.6665      1.00000
    122      -9.6308      1.00000
    123      -9.5590      1.00000
    124      -9.5179      1.00000
    125      -9.5067      1.00000
    126      -9.3390      1.00000
    127      -9.3325      1.00000
    128      -9.3163      1.00000
    129      -9.3027      1.00000
    130      -9.2113      1.00000
    131      -9.1753      1.00000
    132      -9.1632      1.00000
    133      -9.1508      1.00000
    134      -9.1488      1.00000
    135      -9.1420      1.00000
    136      -9.1291      1.00000
    137      -9.1170      1.00000
    138      -9.0552      1.00000
    139      -8.9937      1.00000
    140      -8.9661      1.00000
    141      -8.9606      1.00000
    142      -8.9470      1.00000
    143      -8.9374      1.00000
    144      -8.9227      1.00000
    145      -8.7253      1.00000
    146      -8.6542      1.00000
    147      -8.6456      1.00000
    148      -8.6252      1.00000
    149      -8.6121      1.00000
    150      -8.5673      1.00000
    151      -8.5185      1.00000
    152      -8.4823      1.00000
    153      -8.4104      1.00000
    154      -8.4061      1.00000
    155      -8.3643      1.00000
    156      -8.3200      1.00000
    157      -8.2844      1.00000
    158      -8.2678      1.00000
    159      -8.1375      1.00000
    160      -8.1267      1.00000
    161      -8.0823      1.00000
    162      -8.0682      1.00000
    163      -7.9855      1.00000
    164      -7.9662      1.00000
    165      -7.9075      1.00000
    166      -7.8938      1.00000
    167      -7.8648      1.00000
    168      -7.8387      1.00000
    169      -7.8255      1.00000
    170      -7.7960      1.00000
    171      -7.6583      1.00000
    172      -7.6081      1.00000
    173      -7.5345      1.00000
    174      -7.3345      1.00000
    175      -7.3153      1.00000
    176      -7.3029      1.00000
    177      -7.2243      1.00000
    178      -7.1332      1.00000
    179      -7.1123      1.00000
    180      -7.0722      1.00000
    181      -7.0662      1.00000
    182      -7.0495      1.00000
    183      -7.0473      1.00000
    184      -6.9888      1.00000
    185      -6.8262      1.00000
    186      -6.8069      1.00000
    187      -6.7276      1.00000
    188      -6.6772      1.00000
    189      -6.5821      1.00000
    190      -6.5134      1.00000
    191      -6.5018      1.00000
    192      -6.4920      1.00000
    193      -6.4665      1.00000
    194      -6.4385      1.00000
    195      -6.3817      1.00000
    196      -6.2928      1.00000
    197      -6.2679      1.00000
    198      -6.1563      1.00000
    199      -6.1248      1.00000
    200      -6.0834      1.00000
    201      -5.9761      1.00000
    202      -5.9325      1.00000
    203      -5.9134      1.00000
    204      -5.9025      1.00000
    205      -5.8049      1.00000
    206      -5.7826      1.00000
    207      -5.7697      1.00000
    208      -5.7538      1.00000
    209      -5.7263      1.00000
    210      -5.6881      1.00000
    211      -5.6631      1.00000
    212      -5.6259      1.00000
    213      -5.5618      1.00000
    214      -5.5298      1.00000
    215      -5.5106      1.00000
    216      -5.4894      1.00000
    217      -5.4664      1.00000
    218      -5.4156      1.00000
    219      -5.4071      1.00000
    220      -5.3969      1.00000
    221      -5.3900      1.00000
    222      -5.3725      1.00000
    223      -5.3630      1.00000
    224      -5.3367      1.00000
    225      -5.3281      1.00000
    226      -5.3262      1.00000
    227      -5.3182      1.00000
    228      -5.3026      1.00000
    229      -5.1362      1.00000
    230      -5.0944      1.00000
    231      -5.0286      1.00000
    232      -4.9308      1.00000
    233      -4.8456      1.00000
    234      -4.6275      1.00000
    235      -4.4957      1.00000
    236      -4.4141      1.00000
    237      -4.0704      1.00000
    238      -2.5262      0.00000
    239      -1.7061      0.00000
    240      -1.6966      0.00000
    241      -1.6756      0.00000
    242      -1.6362      0.00000
    243      -1.6180      0.00000
    244      -1.6070      0.00000
    245      -0.4463      0.00000
    246      -0.2218      0.00000
    247      -0.1980      0.00000
    248      -0.1782      0.00000
    249      -0.1703      0.00000
    250      -0.1575      0.00000
    251      -0.1413      0.00000
    252       0.0125      0.00000
    253       0.0692      0.00000
    254       0.0919      0.00000
    255       0.1434      0.00000
    256       0.1878      0.00000
    257       0.2254      0.00000
    258       0.2380      0.00000
    259       0.7141      0.00000
    260       0.7687      0.00000
    261       0.8254      0.00000
    262       0.9010      0.00000
    263       1.1123      0.00000
    264       1.1231      0.00000
    265       1.2155      0.00000
    266       1.2809      0.00000
    267       1.4044      0.00000
    268       1.4854      0.00000
    269       1.5600      0.00000
    270       1.5772      0.00000
    271       1.6125      0.00000
    272       1.6790      0.00000
    273       1.6905      0.00000
    274       1.7495      0.00000
    275       1.7870      0.00000
    276       1.8154      0.00000
    277       1.8397      0.00000
    278       1.8457      0.00000
    279       1.8993      0.00000
    280       1.9242      0.00000
    281       1.9379      0.00000
    282       1.9633      0.00000
    283       1.9712      0.00000
    284       2.0169      0.00000
    285       2.0578      0.00000
    286       2.0865      0.00000
    287       2.1558      0.00000
    288       2.1930      0.00000
    289       2.2321      0.00000
    290       2.3148      0.00000
    291       2.3465      0.00000
    292       2.4590      0.00000

 k-point     3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -26.1332      1.00000
      2     -26.1132      1.00000
      3     -26.0715      1.00000
      4     -26.0307      1.00000
      5     -26.0037      1.00000
      6     -25.9921      1.00000
      7     -25.8858      1.00000
      8     -25.8403      1.00000
      9     -25.8052      1.00000
     10     -25.7844      1.00000
     11     -25.7720      1.00000
     12     -25.7283      1.00000
     13     -23.9149      1.00000
     14     -23.8963      1.00000
     15     -23.8439      1.00000
     16     -23.8136      1.00000
     17     -23.7951      1.00000
     18     -23.7701      1.00000
     19     -23.6729      1.00000
     20     -23.6340      1.00000
     21     -23.5984      1.00000
     22     -23.5949      1.00000
     23     -23.5569      1.00000
     24     -23.5211      1.00000
     25     -22.3689      1.00000
     26     -21.9584      1.00000
     27     -21.0731      1.00000
     28     -20.4192      1.00000
     29     -20.3702      1.00000
     30     -20.3685      1.00000
     31     -20.3554      1.00000
     32     -20.3491      1.00000
     33     -20.3356      1.00000
     34     -18.1096      1.00000
     35     -18.0660      1.00000
     36     -18.0510      1.00000
     37     -18.0309      1.00000
     38     -18.0231      1.00000
     39     -18.0122      1.00000
     40     -17.5039      1.00000
     41     -17.4550      1.00000
     42     -17.4537      1.00000
     43     -17.4408      1.00000
     44     -17.4352      1.00000
     45     -17.4205      1.00000
     46     -15.4237      1.00000
     47     -15.3872      1.00000
     48     -15.3464      1.00000
     49     -15.3403      1.00000
     50     -15.3219      1.00000
     51     -15.3003      1.00000
     52     -13.9973      1.00000
     53     -13.9542      1.00000
     54     -13.9482      1.00000
     55     -13.9356      1.00000
     56     -13.9276      1.00000
     57     -13.9141      1.00000
     58     -13.5266      1.00000
     59     -13.4779      1.00000
     60     -13.4012      1.00000
     61     -13.3863      1.00000
     62     -13.3629      1.00000
     63     -13.3121      1.00000
     64     -12.6970      1.00000
     65     -12.6659      1.00000
     66     -12.6376      1.00000
     67     -12.6266      1.00000
     68     -12.6090      1.00000
     69     -12.5896      1.00000
     70     -11.9156      1.00000
     71     -11.8845      1.00000
     72     -11.8630      1.00000
     73     -11.8020      1.00000
     74     -11.7657      1.00000
     75     -11.7434      1.00000
     76     -11.7308      1.00000
     77     -11.6920      1.00000
     78     -11.6832      1.00000
     79     -11.6690      1.00000
     80     -11.6589      1.00000
     81     -11.6234      1.00000
     82     -11.4853      1.00000
     83     -11.4265      1.00000
     84     -11.4130      1.00000
     85     -11.2837      1.00000
     86     -11.1765      1.00000
     87     -11.1410      1.00000
     88     -10.8617      1.00000
     89     -10.8451      1.00000
     90     -10.7913      1.00000
     91     -10.7722      1.00000
     92     -10.7668      1.00000
     93     -10.7362      1.00000
     94     -10.2942      1.00000
     95     -10.2673      1.00000
     96     -10.2627      1.00000
     97     -10.2472      1.00000
     98     -10.2262      1.00000
     99     -10.1601      1.00000
    100     -10.0817      1.00000
    101     -10.0467      1.00000
    102     -10.0395      1.00000
    103     -10.0233      1.00000
    104     -10.0032      1.00000
    105      -9.9884      1.00000
    106      -9.9536      1.00000
    107      -9.9503      1.00000
    108      -9.8908      1.00000
    109      -9.8529      1.00000
    110      -9.8354      1.00000
    111      -9.8180      1.00000
    112      -9.8123      1.00000
    113      -9.8079      1.00000
    114      -9.7806      1.00000
    115      -9.7763      1.00000
    116      -9.7639      1.00000
    117      -9.7565      1.00000
    118      -9.7508      1.00000
    119      -9.7436      1.00000
    120      -9.7328      1.00000
    121      -9.6657      1.00000
    122      -9.6370      1.00000
    123      -9.5626      1.00000
    124      -9.5136      1.00000
    125      -9.4972      1.00000
    126      -9.3419      1.00000
    127      -9.3326      1.00000
    128      -9.3204      1.00000
    129      -9.3033      1.00000
    130      -9.2121      1.00000
    131      -9.1730      1.00000
    132      -9.1633      1.00000
    133      -9.1556      1.00000
    134      -9.1467      1.00000
    135      -9.1433      1.00000
    136      -9.1287      1.00000
    137      -9.1183      1.00000
    138      -9.0395      1.00000
    139      -8.9939      1.00000
    140      -8.9702      1.00000
    141      -8.9602      1.00000
    142      -8.9464      1.00000
    143      -8.9361      1.00000
    144      -8.9257      1.00000
    145      -8.7474      1.00000
    146      -8.6562      1.00000
    147      -8.6412      1.00000
    148      -8.6297      1.00000
    149      -8.6135      1.00000
    150      -8.5474      1.00000
    151      -8.5205      1.00000
    152      -8.4851      1.00000
    153      -8.4175      1.00000
    154      -8.3998      1.00000
    155      -8.3590      1.00000
    156      -8.3028      1.00000
    157      -8.2853      1.00000
    158      -8.2588      1.00000
    159      -8.1724      1.00000
    160      -8.1269      1.00000
    161      -8.0825      1.00000
    162      -8.0613      1.00000
    163      -7.9955      1.00000
    164      -7.9474      1.00000
    165      -7.9163      1.00000
    166      -7.8894      1.00000
    167      -7.8539      1.00000
    168      -7.8419      1.00000
    169      -7.8320      1.00000
    170      -7.7813      1.00000
    171      -7.6585      1.00000
    172      -7.6396      1.00000
    173      -7.5430      1.00000
    174      -7.3297      1.00000
    175      -7.3068      1.00000
    176      -7.2837      1.00000
    177      -7.2049      1.00000
    178      -7.1412      1.00000
    179      -7.1082      1.00000
    180      -7.0809      1.00000
    181      -7.0764      1.00000
    182      -7.0584      1.00000
    183      -7.0516      1.00000
    184      -6.9842      1.00000
    185      -6.8254      1.00000
    186      -6.8050      1.00000
    187      -6.7302      1.00000
    188      -6.6743      1.00000
    189      -6.5830      1.00000
    190      -6.5136      1.00000
    191      -6.5026      1.00000
    192      -6.4914      1.00000
    193      -6.4658      1.00000
    194      -6.4382      1.00000
    195      -6.3818      1.00000
    196      -6.2939      1.00000
    197      -6.2663      1.00000
    198      -6.1575      1.00000
    199      -6.1246      1.00000
    200      -6.0838      1.00000
    201      -5.9803      1.00000
    202      -5.9266      1.00000
    203      -5.9097      1.00000
    204      -5.9054      1.00000
    205      -5.8079      1.00000
    206      -5.7802      1.00000
    207      -5.7729      1.00000
    208      -5.7527      1.00000
    209      -5.7306      1.00000
    210      -5.6886      1.00000
    211      -5.6583      1.00000
    212      -5.6233      1.00000
    213      -5.5595      1.00000
    214      -5.5352      1.00000
    215      -5.5043      1.00000
    216      -5.4807      1.00000
    217      -5.4564      1.00000
    218      -5.4377      1.00000
    219      -5.4069      1.00000
    220      -5.3978      1.00000
    221      -5.3875      1.00000
    222      -5.3759      1.00000
    223      -5.3647      1.00000
    224      -5.3369      1.00000
    225      -5.3281      1.00000
    226      -5.3258      1.00000
    227      -5.3180      1.00000
    228      -5.3031      1.00000
    229      -5.1368      1.00000
    230      -5.0941      1.00000
    231      -5.0280      1.00000
    232      -4.9329      1.00000
    233      -4.8410      1.00000
    234      -4.6279      1.00000
    235      -4.4959      1.00000
    236      -4.4138      1.00000
    237      -4.0706      1.00000
    238      -2.5265      0.00000
    239      -1.7211      0.00000
    240      -1.6962      0.00000
    241      -1.6730      0.00000
    242      -1.6414      0.00000
    243      -1.6158      0.00000
    244      -1.5894      0.00000
    245      -0.4467      0.00000
    246      -0.2218      0.00000
    247      -0.1982      0.00000
    248      -0.1794      0.00000
    249      -0.1686      0.00000
    250      -0.1582      0.00000
    251      -0.1413      0.00000
    252       0.0105      0.00000
    253       0.0572      0.00000
    254       0.0936      0.00000
    255       0.1397      0.00000
    256       0.1789      0.00000
    257       0.2368      0.00000
    258       0.2502      0.00000
    259       0.6918      0.00000
    260       0.7942      0.00000
    261       0.8166      0.00000
    262       0.9054      0.00000
    263       1.1055      0.00000
    264       1.1636      0.00000
    265       1.2227      0.00000
    266       1.3005      0.00000
    267       1.3543      0.00000
    268       1.4862      0.00000
    269       1.5190      0.00000
    270       1.5828      0.00000
    271       1.5908      0.00000
    272       1.6845      0.00000
    273       1.7089      0.00000
    274       1.7477      0.00000
    275       1.7980      0.00000
    276       1.8143      0.00000
    277       1.8386      0.00000
    278       1.8597      0.00000
    279       1.8886      0.00000
    280       1.9209      0.00000
    281       1.9297      0.00000
    282       1.9599      0.00000
    283       1.9984      0.00000
    284       2.0402      0.00000
    285       2.0780      0.00000
    286       2.0904      0.00000
    287       2.1673      0.00000
    288       2.2068      0.00000
    289       2.2375      0.00000
    290       2.3268      0.00000
    291       2.3362      0.00000
    292       2.4318      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -26.1332      1.00000
      2     -26.1132      1.00000
      3     -26.0715      1.00000
      4     -26.0307      1.00000
      5     -26.0037      1.00000
      6     -25.9921      1.00000
      7     -25.8858      1.00000
      8     -25.8403      1.00000
      9     -25.8052      1.00000
     10     -25.7844      1.00000
     11     -25.7720      1.00000
     12     -25.7283      1.00000
     13     -23.9149      1.00000
     14     -23.8962      1.00000
     15     -23.8439      1.00000
     16     -23.8136      1.00000
     17     -23.7951      1.00000
     18     -23.7701      1.00000
     19     -23.6729      1.00000
     20     -23.6340      1.00000
     21     -23.5984      1.00000
     22     -23.5949      1.00000
     23     -23.5569      1.00000
     24     -23.5211      1.00000
     25     -22.3689      1.00000
     26     -21.9584      1.00000
     27     -21.0731      1.00000
     28     -20.4192      1.00000
     29     -20.3702      1.00000
     30     -20.3685      1.00000
     31     -20.3554      1.00000
     32     -20.3491      1.00000
     33     -20.3355      1.00000
     34     -18.1095      1.00000
     35     -18.0662      1.00000
     36     -18.0513      1.00000
     37     -18.0301      1.00000
     38     -18.0235      1.00000
     39     -18.0122      1.00000
     40     -17.5039      1.00000
     41     -17.4550      1.00000
     42     -17.4537      1.00000
     43     -17.4408      1.00000
     44     -17.4352      1.00000
     45     -17.4205      1.00000
     46     -15.4202      1.00000
     47     -15.3914      1.00000
     48     -15.3524      1.00000
     49     -15.3354      1.00000
     50     -15.3194      1.00000
     51     -15.3010      1.00000
     52     -13.9972      1.00000
     53     -13.9555      1.00000
     54     -13.9476      1.00000
     55     -13.9340      1.00000
     56     -13.9286      1.00000
     57     -13.9140      1.00000
     58     -13.5242      1.00000
     59     -13.4777      1.00000
     60     -13.4051      1.00000
     61     -13.3905      1.00000
     62     -13.3587      1.00000
     63     -13.3110      1.00000
     64     -12.6975      1.00000
     65     -12.6603      1.00000
     66     -12.6425      1.00000
     67     -12.6304      1.00000
     68     -12.6059      1.00000
     69     -12.5892      1.00000
     70     -11.9155      1.00000
     71     -11.8843      1.00000
     72     -11.8672      1.00000
     73     -11.7925      1.00000
     74     -11.7659      1.00000
     75     -11.7472      1.00000
     76     -11.7347      1.00000
     77     -11.6893      1.00000
     78     -11.6808      1.00000
     79     -11.6713      1.00000
     80     -11.6590      1.00000
     81     -11.6244      1.00000
     82     -11.4836      1.00000
     83     -11.4287      1.00000
     84     -11.4124      1.00000
     85     -11.2837      1.00000
     86     -11.1762      1.00000
     87     -11.1410      1.00000
     88     -10.8619      1.00000
     89     -10.8449      1.00000
     90     -10.7912      1.00000
     91     -10.7717      1.00000
     92     -10.7671      1.00000
     93     -10.7363      1.00000
     94     -10.2940      1.00000
     95     -10.2673      1.00000
     96     -10.2627      1.00000
     97     -10.2469      1.00000
     98     -10.2265      1.00000
     99     -10.1599      1.00000
    100     -10.0814      1.00000
    101     -10.0500      1.00000
    102     -10.0410      1.00000
    103     -10.0207      1.00000
    104     -10.0049      1.00000
    105      -9.9798      1.00000
    106      -9.9609      1.00000
    107      -9.9490      1.00000
    108      -9.8907      1.00000
    109      -9.8542      1.00000
    110      -9.8317      1.00000
    111      -9.8210      1.00000
    112      -9.8130      1.00000
    113      -9.8058      1.00000
    114      -9.7797      1.00000
    115      -9.7771      1.00000
    116      -9.7614      1.00000
    117      -9.7593      1.00000
    118      -9.7490      1.00000
    119      -9.7454      1.00000
    120      -9.7329      1.00000
    121      -9.6639      1.00000
    122      -9.6385      1.00000
    123      -9.5629      1.00000
    124      -9.5116      1.00000
    125      -9.4999      1.00000
    126      -9.3426      1.00000
    127      -9.3380      1.00000
    128      -9.3161      1.00000
    129      -9.2995      1.00000
    130      -9.2105      1.00000
    131      -9.1746      1.00000
    132      -9.1632      1.00000
    133      -9.1559      1.00000
    134      -9.1466      1.00000
    135      -9.1429      1.00000
    136      -9.1290      1.00000
    137      -9.1194      1.00000
    138      -9.0390      1.00000
    139      -8.9945      1.00000
    140      -8.9720      1.00000
    141      -8.9609      1.00000
    142      -8.9459      1.00000
    143      -8.9362      1.00000
    144      -8.9247      1.00000
    145      -8.7495      1.00000
    146      -8.6554      1.00000
    147      -8.6363      1.00000
    148      -8.6314      1.00000
    149      -8.6141      1.00000
    150      -8.5410      1.00000
    151      -8.5211      1.00000
    152      -8.4891      1.00000
    153      -8.4152      1.00000
    154      -8.4005      1.00000
    155      -8.3588      1.00000
    156      -8.3040      1.00000
    157      -8.2850      1.00000
    158      -8.2638      1.00000
    159      -8.1780      1.00000
    160      -8.1255      1.00000
    161      -8.0813      1.00000
    162      -8.0641      1.00000
    163      -7.9939      1.00000
    164      -7.9456      1.00000
    165      -7.9081      1.00000
    166      -7.8787      1.00000
    167      -7.8610      1.00000
    168      -7.8421      1.00000
    169      -7.8282      1.00000
    170      -7.7927      1.00000
    171      -7.6590      1.00000
    172      -7.6392      1.00000
    173      -7.5416      1.00000
    174      -7.3294      1.00000
    175      -7.3077      1.00000
    176      -7.2837      1.00000
    177      -7.2066      1.00000
    178      -7.1412      1.00000
    179      -7.1078      1.00000
    180      -7.0800      1.00000
    181      -7.0766      1.00000
    182      -7.0571      1.00000
    183      -7.0514      1.00000
    184      -6.9855      1.00000
    185      -6.8248      1.00000
    186      -6.8052      1.00000
    187      -6.7300      1.00000
    188      -6.6744      1.00000
    189      -6.5832      1.00000
    190      -6.5135      1.00000
    191      -6.5022      1.00000
    192      -6.4920      1.00000
    193      -6.4661      1.00000
    194      -6.4381      1.00000
    195      -6.3816      1.00000
    196      -6.2939      1.00000
    197      -6.2661      1.00000
    198      -6.1574      1.00000
    199      -6.1245      1.00000
    200      -6.0839      1.00000
    201      -5.9796      1.00000
    202      -5.9226      1.00000
    203      -5.9155      1.00000
    204      -5.9051      1.00000
    205      -5.8020      1.00000
    206      -5.7859      1.00000
    207      -5.7773      1.00000
    208      -5.7507      1.00000
    209      -5.7294      1.00000
    210      -5.6886      1.00000
    211      -5.6563      1.00000
    212      -5.6231      1.00000
    213      -5.5579      1.00000
    214      -5.5348      1.00000
    215      -5.5043      1.00000
    216      -5.4803      1.00000
    217      -5.4579      1.00000
    218      -5.4422      1.00000
    219      -5.4093      1.00000
    220      -5.3965      1.00000
    221      -5.3886      1.00000
    222      -5.3689      1.00000
    223      -5.3647      1.00000
    224      -5.3378      1.00000
    225      -5.3283      1.00000
    226      -5.3262      1.00000
    227      -5.3176      1.00000
    228      -5.3034      1.00000
    229      -5.1367      1.00000
    230      -5.0939      1.00000
    231      -5.0282      1.00000
    232      -4.9332      1.00000
    233      -4.8410      1.00000
    234      -4.6279      1.00000
    235      -4.4959      1.00000
    236      -4.4138      1.00000
    237      -4.0706      1.00000
    238      -2.5265      0.00000
    239      -1.7226      0.00000
    240      -1.6928      0.00000
    241      -1.6688      0.00000
    242      -1.6449      0.00000
    243      -1.6262      0.00000
    244      -1.5816      0.00000
    245      -0.4468      0.00000
    246      -0.2214      0.00000
    247      -0.1988      0.00000
    248      -0.1795      0.00000
    249      -0.1676      0.00000
    250      -0.1593      0.00000
    251      -0.1409      0.00000
    252       0.0103      0.00000
    253       0.0660      0.00000
    254       0.1002      0.00000
    255       0.1199      0.00000
    256       0.1766      0.00000
    257       0.2361      0.00000
    258       0.2580      0.00000
    259       0.6895      0.00000
    260       0.7988      0.00000
    261       0.8150      0.00000
    262       0.9057      0.00000
    263       1.1032      0.00000
    264       1.1624      0.00000
    265       1.2248      0.00000
    266       1.3005      0.00000
    267       1.3529      0.00000
    268       1.4887      0.00000
    269       1.5137      0.00000
    270       1.5865      0.00000
    271       1.5916      0.00000
    272       1.6900      0.00000
    273       1.7085      0.00000
    274       1.7434      0.00000
    275       1.7929      0.00000
    276       1.8060      0.00000
    277       1.8313      0.00000
    278       1.8585      0.00000
    279       1.8831      0.00000
    280       1.9062      0.00000
    281       1.9213      0.00000
    282       1.9651      0.00000
    283       1.9844      0.00000
    284       2.0201      0.00000
    285       2.0426      0.00000
    286       2.0690      0.00000
    287       2.1332      0.00000
    288       2.1952      0.00000
    289       2.2333      0.00000
    290       2.2747      0.00000
    291       2.3248      0.00000
    292       2.4270      0.00000

 spin component 2

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -26.0832      1.00000
      2     -26.0625      1.00000
      3     -26.0279      1.00000
      4     -26.0196      1.00000
      5     -25.9971      1.00000
      6     -25.9895      1.00000
      7     -25.8550      1.00000
      8     -25.8138      1.00000
      9     -25.7969      1.00000
     10     -25.7809      1.00000
     11     -25.7684      1.00000
     12     -25.7190      1.00000
     13     -23.8514      1.00000
     14     -23.8439      1.00000
     15     -23.8125      1.00000
     16     -23.7984      1.00000
     17     -23.7686      1.00000
     18     -23.7527      1.00000
     19     -23.6327      1.00000
     20     -23.6141      1.00000
     21     -23.5944      1.00000
     22     -23.5691      1.00000
     23     -23.5519      1.00000
     24     -23.5085      1.00000
     25     -22.1562      1.00000
     26     -21.7484      1.00000
     27     -20.4180      1.00000
     28     -20.3706      1.00000
     29     -20.3669      1.00000
     30     -20.3551      1.00000
     31     -20.3487      1.00000
     32     -20.3351      1.00000
     33     -20.2701      1.00000
     34     -18.1004      1.00000
     35     -18.0598      1.00000
     36     -18.0458      1.00000
     37     -18.0302      1.00000
     38     -18.0202      1.00000
     39     -18.0113      1.00000
     40     -17.5028      1.00000
     41     -17.4562      1.00000
     42     -17.4522      1.00000
     43     -17.4407      1.00000
     44     -17.4351      1.00000
     45     -17.4204      1.00000
     46     -15.4171      1.00000
     47     -15.3679      1.00000
     48     -15.3522      1.00000
     49     -15.3227      1.00000
     50     -15.3033      1.00000
     51     -15.2941      1.00000
     52     -13.9905      1.00000
     53     -13.9489      1.00000
     54     -13.9429      1.00000
     55     -13.9334      1.00000
     56     -13.9254      1.00000
     57     -13.9129      1.00000
     58     -13.5571      1.00000
     59     -13.4266      1.00000
     60     -13.3874      1.00000
     61     -13.3657      1.00000
     62     -13.2959      1.00000
     63     -13.2840      1.00000
     64     -12.7034      1.00000
     65     -12.6463      1.00000
     66     -12.6314      1.00000
     67     -12.6209      1.00000
     68     -12.5900      1.00000
     69     -12.5816      1.00000
     70     -11.8872      1.00000
     71     -11.8631      1.00000
     72     -11.7929      1.00000
     73     -11.7680      1.00000
     74     -11.7435      1.00000
     75     -11.7308      1.00000
     76     -11.7190      1.00000
     77     -11.6666      1.00000
     78     -11.6611      1.00000
     79     -11.6430      1.00000
     80     -11.5412      1.00000
     81     -11.5193      1.00000
     82     -11.4467      1.00000
     83     -11.4256      1.00000
     84     -11.3649      1.00000
     85     -11.2706      1.00000
     86     -11.0761      1.00000
     87     -11.0383      1.00000
     88     -10.8220      1.00000
     89     -10.7867      1.00000
     90     -10.7793      1.00000
     91     -10.7655      1.00000
     92     -10.7593      1.00000
     93     -10.6752      1.00000
     94     -10.2553      1.00000
     95     -10.2293      1.00000
     96     -10.2158      1.00000
     97     -10.1936      1.00000
     98     -10.1766      1.00000
     99     -10.0889      1.00000
    100     -10.0443      1.00000
    101     -10.0298      1.00000
    102      -9.9904      1.00000
    103      -9.9728      1.00000
    104      -9.9621      1.00000
    105      -9.9496      1.00000
    106      -9.9055      1.00000
    107      -9.8880      1.00000
    108      -9.8683      1.00000
    109      -9.8396      1.00000
    110      -9.8259      1.00000
    111      -9.8012      1.00000
    112      -9.7872      1.00000
    113      -9.7855      1.00000
    114      -9.7617      1.00000
    115      -9.7548      1.00000
    116      -9.7484      1.00000
    117      -9.7455      1.00000
    118      -9.7350      1.00000
    119      -9.7136      1.00000
    120      -9.7104      1.00000
    121      -9.6498      1.00000
    122      -9.6197      1.00000
    123      -9.4922      1.00000
    124      -9.4836      1.00000
    125      -9.4031      1.00000
    126      -9.3250      1.00000
    127      -9.3213      1.00000
    128      -9.3036      1.00000
    129      -9.2967      1.00000
    130      -9.2095      1.00000
    131      -9.1724      1.00000
    132      -9.1586      1.00000
    133      -9.1490      1.00000
    134      -9.1466      1.00000
    135      -9.1411      1.00000
    136      -9.1252      1.00000
    137      -9.1128      1.00000
    138      -8.9928      1.00000
    139      -8.9865      1.00000
    140      -8.9745      1.00000
    141      -8.9427      1.00000
    142      -8.9308      1.00000
    143      -8.9183      1.00000
    144      -8.9018      1.00000
    145      -8.6630      1.00000
    146      -8.6254      1.00000
    147      -8.6214      1.00000
    148      -8.5989      1.00000
    149      -8.5860      1.00000
    150      -8.4678      1.00000
    151      -8.4206      1.00000
    152      -8.3990      1.00000
    153      -8.3452      1.00000
    154      -8.3118      1.00000
    155      -8.2844      1.00000
    156      -8.2737      1.00000
    157      -8.2524      1.00000
    158      -8.2388      1.00000
    159      -8.0823      1.00000
    160      -7.9688      1.00000
    161      -7.9389      1.00000
    162      -7.9076      1.00000
    163      -7.9040      1.00000
    164      -7.8540      1.00000
    165      -7.8496      1.00000
    166      -7.7673      1.00000
    167      -7.7602      1.00000
    168      -7.7489      1.00000
    169      -7.6011      1.00000
    170      -7.4783      1.00000
    171      -7.4605      1.00000
    172      -7.2151      1.00000
    173      -7.1539      1.00000
    174      -7.1052      1.00000
    175      -7.0833      1.00000
    176      -7.0663      1.00000
    177      -7.0647      1.00000
    178      -7.0489      1.00000
    179      -7.0007      1.00000
    180      -6.8397      1.00000
    181      -6.7753      1.00000
    182      -6.7572      1.00000
    183      -6.7066      1.00000
    184      -6.6537      1.00000
    185      -6.6234      1.00000
    186      -6.5590      1.00000
    187      -6.4669      1.00000
    188      -6.4454      1.00000
    189      -6.2997      1.00000
    190      -6.2935      1.00000
    191      -6.2795      1.00000
    192      -6.2394      1.00000
    193      -6.2152      1.00000
    194      -6.1551      1.00000
    195      -6.0624      1.00000
    196      -6.0049      1.00000
    197      -5.9476      1.00000
    198      -5.9232      1.00000
    199      -5.9137      1.00000
    200      -5.8706      1.00000
    201      -5.8597      1.00000
    202      -5.8164      1.00000
    203      -5.7897      1.00000
    204      -5.7542      1.00000
    205      -5.7031      1.00000
    206      -5.6957      1.00000
    207      -5.6664      1.00000
    208      -5.6504      1.00000
    209      -5.6396      1.00000
    210      -5.6180      1.00000
    211      -5.5995      1.00000
    212      -5.5129      1.00000
    213      -5.4783      1.00000
    214      -5.4712      1.00000
    215      -5.4581      1.00000
    216      -5.4307      1.00000
    217      -5.4093      1.00000
    218      -5.3984      1.00000
    219      -5.3883      1.00000
    220      -5.3642      1.00000
    221      -5.3596      1.00000
    222      -5.3348      1.00000
    223      -5.3296      1.00000
    224      -5.3257      1.00000
    225      -5.3181      1.00000
    226      -5.3030      1.00000
    227      -5.1285      1.00000
    228      -4.9271      1.00000
    229      -2.9545      0.99399
    230      -2.9199      0.00598
    231      -2.6741      0.00000
    232      -2.3320      0.00000
    233      -2.3011      0.00000
    234      -2.1302      0.00000
    235      -2.0006      0.00000
    236      -1.8991      0.00000
    237      -1.7256      0.00000
    238      -1.6818      0.00000
    239      -1.6374      0.00000
    240      -1.6154      0.00000
    241      -1.6064      0.00000
    242      -1.5703      0.00000
    243      -1.3497      0.00000
    244      -0.9249      0.00000
    245      -0.3614      0.00000
    246      -0.2182      0.00000
    247      -0.1952      0.00000
    248      -0.1799      0.00000
    249      -0.1701      0.00000
    250      -0.1568      0.00000
    251      -0.1401      0.00000
    252       0.0376      0.00000
    253       0.0831      0.00000
    254       0.1006      0.00000
    255       0.1939      0.00000
    256       0.2657      0.00000
    257       0.2850      0.00000
    258       0.3287      0.00000
    259       0.7531      0.00000
    260       0.8422      0.00000
    261       0.8826      0.00000
    262       0.9588      0.00000
    263       1.0769      0.00000
    264       1.1175      0.00000
    265       1.1728      0.00000
    266       1.3632      0.00000
    267       1.3660      0.00000
    268       1.4171      0.00000
    269       1.5099      0.00000
    270       1.5803      0.00000
    271       1.5894      0.00000
    272       1.6308      0.00000
    273       1.6981      0.00000
    274       1.7336      0.00000
    275       1.7669      0.00000
    276       1.8170      0.00000
    277       1.8430      0.00000
    278       1.8598      0.00000
    279       1.9000      0.00000
    280       1.9715      0.00000
    281       1.9945      0.00000
    282       2.0200      0.00000
    283       2.0553      0.00000
    284       2.0784      0.00000
    285       2.1283      0.00000
    286       2.1945      0.00000
    287       2.2014      0.00000
    288       2.2835      0.00000
    289       2.2989      0.00000
    290       2.3890      0.00000
    291       2.4000      0.00000
    292       2.4465      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -26.0832      1.00000
      2     -26.0625      1.00000
      3     -26.0279      1.00000
      4     -26.0196      1.00000
      5     -25.9971      1.00000
      6     -25.9895      1.00000
      7     -25.8550      1.00000
      8     -25.8138      1.00000
      9     -25.7969      1.00000
     10     -25.7809      1.00000
     11     -25.7684      1.00000
     12     -25.7190      1.00000
     13     -23.8514      1.00000
     14     -23.8439      1.00000
     15     -23.8125      1.00000
     16     -23.7984      1.00000
     17     -23.7687      1.00000
     18     -23.7527      1.00000
     19     -23.6327      1.00000
     20     -23.6141      1.00000
     21     -23.5944      1.00000
     22     -23.5691      1.00000
     23     -23.5519      1.00000
     24     -23.5085      1.00000
     25     -22.1562      1.00000
     26     -21.7484      1.00000
     27     -20.4180      1.00000
     28     -20.3706      1.00000
     29     -20.3668      1.00000
     30     -20.3552      1.00000
     31     -20.3487      1.00000
     32     -20.3352      1.00000
     33     -20.2701      1.00000
     34     -18.1002      1.00000
     35     -18.0593      1.00000
     36     -18.0439      1.00000
     37     -18.0323      1.00000
     38     -18.0204      1.00000
     39     -18.0118      1.00000
     40     -17.5028      1.00000
     41     -17.4562      1.00000
     42     -17.4521      1.00000
     43     -17.4407      1.00000
     44     -17.4351      1.00000
     45     -17.4204      1.00000
     46     -15.4036      1.00000
     47     -15.3632      1.00000
     48     -15.3553      1.00000
     49     -15.3227      1.00000
     50     -15.3114      1.00000
     51     -15.3031      1.00000
     52     -13.9908      1.00000
     53     -13.9478      1.00000
     54     -13.9415      1.00000
     55     -13.9363      1.00000
     56     -13.9267      1.00000
     57     -13.9139      1.00000
     58     -13.5005      1.00000
     59     -13.4389      1.00000
     60     -13.3853      1.00000
     61     -13.3718      1.00000
     62     -13.3320      1.00000
     63     -13.2954      1.00000
     64     -12.6746      1.00000
     65     -12.6483      1.00000
     66     -12.6352      1.00000
     67     -12.6187      1.00000
     68     -12.5964      1.00000
     69     -12.5886      1.00000
     70     -11.8927      1.00000
     71     -11.8716      1.00000
     72     -11.7964      1.00000
     73     -11.7705      1.00000
     74     -11.7249      1.00000
     75     -11.7200      1.00000
     76     -11.6931      1.00000
     77     -11.6729      1.00000
     78     -11.6657      1.00000
     79     -11.6471      1.00000
     80     -11.5554      1.00000
     81     -11.5427      1.00000
     82     -11.4319      1.00000
     83     -11.4263      1.00000
     84     -11.3554      1.00000
     85     -11.2718      1.00000
     86     -11.0780      1.00000
     87     -11.0403      1.00000
     88     -10.8219      1.00000
     89     -10.7867      1.00000
     90     -10.7794      1.00000
     91     -10.7645      1.00000
     92     -10.7595      1.00000
     93     -10.6747      1.00000
     94     -10.2559      1.00000
     95     -10.2296      1.00000
     96     -10.2166      1.00000
     97     -10.1933      1.00000
     98     -10.1759      1.00000
     99     -10.0900      1.00000
    100     -10.0434      1.00000
    101     -10.0287      1.00000
    102     -10.0056      1.00000
    103      -9.9726      1.00000
    104      -9.9558      1.00000
    105      -9.9487      1.00000
    106      -9.9064      1.00000
    107      -9.8821      1.00000
    108      -9.8679      1.00000
    109      -9.8378      1.00000
    110      -9.8263      1.00000
    111      -9.7991      1.00000
    112      -9.7891      1.00000
    113      -9.7849      1.00000
    114      -9.7648      1.00000
    115      -9.7559      1.00000
    116      -9.7507      1.00000
    117      -9.7433      1.00000
    118      -9.7357      1.00000
    119      -9.7104      1.00000
    120      -9.7078      1.00000
    121      -9.6457      1.00000
    122      -9.6070      1.00000
    123      -9.5071      1.00000
    124      -9.5020      1.00000
    125      -9.4029      1.00000
    126      -9.3290      1.00000
    127      -9.3243      1.00000
    128      -9.3026      1.00000
    129      -9.2937      1.00000
    130      -9.2081      1.00000
    131      -9.1694      1.00000
    132      -9.1583      1.00000
    133      -9.1489      1.00000
    134      -9.1454      1.00000
    135      -9.1370      1.00000
    136      -9.1281      1.00000
    137      -9.1041      1.00000
    138      -9.0074      1.00000
    139      -8.9807      1.00000
    140      -8.9562      1.00000
    141      -8.9462      1.00000
    142      -8.9286      1.00000
    143      -8.9162      1.00000
    144      -8.8994      1.00000
    145      -8.6637      1.00000
    146      -8.6305      1.00000
    147      -8.6146      1.00000
    148      -8.5950      1.00000
    149      -8.5751      1.00000
    150      -8.4671      1.00000
    151      -8.4332      1.00000
    152      -8.4023      1.00000
    153      -8.3657      1.00000
    154      -8.3163      1.00000
    155      -8.2896      1.00000
    156      -8.2826      1.00000
    157      -8.2571      1.00000
    158      -8.2370      1.00000
    159      -8.0789      1.00000
    160      -7.9585      1.00000
    161      -7.9280      1.00000
    162      -7.8985      1.00000
    163      -7.8872      1.00000
    164      -7.8664      1.00000
    165      -7.8416      1.00000
    166      -7.7747      1.00000
    167      -7.7646      1.00000
    168      -7.7407      1.00000
    169      -7.6162      1.00000
    170      -7.4758      1.00000
    171      -7.4596      1.00000
    172      -7.2147      1.00000
    173      -7.1540      1.00000
    174      -7.1045      1.00000
    175      -7.0846      1.00000
    176      -7.0671      1.00000
    177      -7.0660      1.00000
    178      -7.0495      1.00000
    179      -7.0011      1.00000
    180      -6.8367      1.00000
    181      -6.7756      1.00000
    182      -6.7575      1.00000
    183      -6.7059      1.00000
    184      -6.6536      1.00000
    185      -6.6239      1.00000
    186      -6.5592      1.00000
    187      -6.4664      1.00000
    188      -6.4456      1.00000
    189      -6.2998      1.00000
    190      -6.2936      1.00000
    191      -6.2795      1.00000
    192      -6.2398      1.00000
    193      -6.2156      1.00000
    194      -6.1548      1.00000
    195      -6.0627      1.00000
    196      -6.0070      1.00000
    197      -5.9398      1.00000
    198      -5.9195      1.00000
    199      -5.9103      1.00000
    200      -5.8775      1.00000
    201      -5.8629      1.00000
    202      -5.8089      1.00000
    203      -5.7827      1.00000
    204      -5.7399      1.00000
    205      -5.7201      1.00000
    206      -5.7044      1.00000
    207      -5.6694      1.00000
    208      -5.6580      1.00000
    209      -5.6515      1.00000
    210      -5.6091      1.00000
    211      -5.5965      1.00000
    212      -5.5232      1.00000
    213      -5.4783      1.00000
    214      -5.4721      1.00000
    215      -5.4582      1.00000
    216      -5.4274      1.00000
    217      -5.4066      1.00000
    218      -5.3965      1.00000
    219      -5.3854      1.00000
    220      -5.3645      1.00000
    221      -5.3589      1.00000
    222      -5.3328      1.00000
    223      -5.3287      1.00000
    224      -5.3254      1.00000
    225      -5.3178      1.00000
    226      -5.3017      1.00000
    227      -5.1283      1.00000
    228      -4.9269      1.00000
    229      -2.9545      0.99390
    230      -2.9200      0.00613
    231      -2.6741      0.00000
    232      -2.3318      0.00000
    233      -2.3009      0.00000
    234      -2.1298      0.00000
    235      -2.0002      0.00000
    236      -1.8991      0.00000
    237      -1.7209      0.00000
    238      -1.6788      0.00000
    239      -1.6326      0.00000
    240      -1.6234      0.00000
    241      -1.6089      0.00000
    242      -1.5777      0.00000
    243      -1.3499      0.00000
    244      -0.9259      0.00000
    245      -0.3575      0.00000
    246      -0.2181      0.00000
    247      -0.1939      0.00000
    248      -0.1791      0.00000
    249      -0.1703      0.00000
    250      -0.1575      0.00000
    251      -0.1414      0.00000
    252       0.0346      0.00000
    253       0.1499      0.00000
    254       0.1597      0.00000
    255       0.1878      0.00000
    256       0.1991      0.00000
    257       0.2386      0.00000
    258       0.3335      0.00000
    259       0.7309      0.00000
    260       0.8007      0.00000
    261       0.8325      0.00000
    262       0.9198      0.00000
    263       1.1297      0.00000
    264       1.1321      0.00000
    265       1.2534      0.00000
    266       1.2956      0.00000
    267       1.4343      0.00000
    268       1.4943      0.00000
    269       1.5858      0.00000
    270       1.5876      0.00000
    271       1.6389      0.00000
    272       1.6860      0.00000
    273       1.7167      0.00000
    274       1.7620      0.00000
    275       1.8103      0.00000
    276       1.8306      0.00000
    277       1.8557      0.00000
    278       1.8748      0.00000
    279       1.9067      0.00000
    280       1.9374      0.00000
    281       1.9546      0.00000
    282       1.9836      0.00000
    283       2.0021      0.00000
    284       2.0447      0.00000
    285       2.0881      0.00000
    286       2.1260      0.00000
    287       2.1700      0.00000
    288       2.2046      0.00000
    289       2.2343      0.00000
    290       2.3422      0.00000
    291       2.4134      0.00000
    292       2.4345      0.00000

 k-point     3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -26.0832      1.00000
      2     -26.0625      1.00000
      3     -26.0279      1.00000
      4     -26.0196      1.00000
      5     -25.9972      1.00000
      6     -25.9895      1.00000
      7     -25.8550      1.00000
      8     -25.8138      1.00000
      9     -25.7969      1.00000
     10     -25.7809      1.00000
     11     -25.7684      1.00000
     12     -25.7190      1.00000
     13     -23.8514      1.00000
     14     -23.8439      1.00000
     15     -23.8125      1.00000
     16     -23.7984      1.00000
     17     -23.7686      1.00000
     18     -23.7527      1.00000
     19     -23.6327      1.00000
     20     -23.6141      1.00000
     21     -23.5944      1.00000
     22     -23.5691      1.00000
     23     -23.5519      1.00000
     24     -23.5085      1.00000
     25     -22.1562      1.00000
     26     -21.7484      1.00000
     27     -20.4180      1.00000
     28     -20.3706      1.00000
     29     -20.3668      1.00000
     30     -20.3551      1.00000
     31     -20.3488      1.00000
     32     -20.3352      1.00000
     33     -20.2701      1.00000
     34     -18.1002      1.00000
     35     -18.0596      1.00000
     36     -18.0444      1.00000
     37     -18.0300      1.00000
     38     -18.0222      1.00000
     39     -18.0113      1.00000
     40     -17.5028      1.00000
     41     -17.4562      1.00000
     42     -17.4521      1.00000
     43     -17.4407      1.00000
     44     -17.4351      1.00000
     45     -17.4204      1.00000
     46     -15.4040      1.00000
     47     -15.3729      1.00000
     48     -15.3373      1.00000
     49     -15.3331      1.00000
     50     -15.3162      1.00000
     51     -15.2955      1.00000
     52     -13.9906      1.00000
     53     -13.9479      1.00000
     54     -13.9425      1.00000
     55     -13.9352      1.00000
     56     -13.9269      1.00000
     57     -13.9137      1.00000
     58     -13.5039      1.00000
     59     -13.4535      1.00000
     60     -13.3773      1.00000
     61     -13.3631      1.00000
     62     -13.3350      1.00000
     63     -13.2891      1.00000
     64     -12.6794      1.00000
     65     -12.6535      1.00000
     66     -12.6285      1.00000
     67     -12.6170      1.00000
     68     -12.6016      1.00000
     69     -12.5845      1.00000
     70     -11.8948      1.00000
     71     -11.8671      1.00000
     72     -11.7824      1.00000
     73     -11.7737      1.00000
     74     -11.7372      1.00000
     75     -11.7227      1.00000
     76     -11.7043      1.00000
     77     -11.6736      1.00000
     78     -11.6585      1.00000
     79     -11.6472      1.00000
     80     -11.5697      1.00000
     81     -11.5213      1.00000
     82     -11.4636      1.00000
     83     -11.3975      1.00000
     84     -11.3368      1.00000
     85     -11.2786      1.00000
     86     -11.1019      1.00000
     87     -11.0252      1.00000
     88     -10.8161      1.00000
     89     -10.7895      1.00000
     90     -10.7865      1.00000
     91     -10.7666      1.00000
     92     -10.7606      1.00000
     93     -10.6687      1.00000
     94     -10.2552      1.00000
     95     -10.2304      1.00000
     96     -10.2168      1.00000
     97     -10.1944      1.00000
     98     -10.1768      1.00000
     99     -10.0776      1.00000
    100     -10.0575      1.00000
    101     -10.0293      1.00000
    102      -9.9904      1.00000
    103      -9.9734      1.00000
    104      -9.9585      1.00000
    105      -9.9374      1.00000
    106      -9.9165      1.00000
    107      -9.8986      1.00000
    108      -9.8611      1.00000
    109      -9.8347      1.00000
    110      -9.8240      1.00000
    111      -9.8017      1.00000
    112      -9.7909      1.00000
    113      -9.7888      1.00000
    114      -9.7671      1.00000
    115      -9.7541      1.00000
    116      -9.7477      1.00000
    117      -9.7436      1.00000
    118      -9.7340      1.00000
    119      -9.7256      1.00000
    120      -9.6984      1.00000
    121      -9.6363      1.00000
    122      -9.6144      1.00000
    123      -9.5055      1.00000
    124      -9.4896      1.00000
    125      -9.4093      1.00000
    126      -9.3299      1.00000
    127      -9.3223      1.00000
    128      -9.3094      1.00000
    129      -9.2899      1.00000
    130      -9.2087      1.00000
    131      -9.1664      1.00000
    132      -9.1588      1.00000
    133      -9.1516      1.00000
    134      -9.1441      1.00000
    135      -9.1379      1.00000
    136      -9.1275      1.00000
    137      -9.1090      1.00000
    138      -8.9993      1.00000
    139      -8.9749      1.00000
    140      -8.9596      1.00000
    141      -8.9439      1.00000
    142      -8.9306      1.00000
    143      -8.9165      1.00000
    144      -8.9036      1.00000
    145      -8.6716      1.00000
    146      -8.6269      1.00000
    147      -8.6197      1.00000
    148      -8.6020      1.00000
    149      -8.5769      1.00000
    150      -8.4487      1.00000
    151      -8.4225      1.00000
    152      -8.3999      1.00000
    153      -8.3862      1.00000
    154      -8.3209      1.00000
    155      -8.2884      1.00000
    156      -8.2699      1.00000
    157      -8.2517      1.00000
    158      -8.2400      1.00000
    159      -8.0830      1.00000
    160      -7.9737      1.00000
    161      -7.9242      1.00000
    162      -7.8886      1.00000
    163      -7.8787      1.00000
    164      -7.8544      1.00000
    165      -7.8409      1.00000
    166      -7.7967      1.00000
    167      -7.7671      1.00000
    168      -7.7427      1.00000
    169      -7.6084      1.00000
    170      -7.4841      1.00000
    171      -7.4592      1.00000
    172      -7.2139      1.00000
    173      -7.1534      1.00000
    174      -7.1061      1.00000
    175      -7.0787      1.00000
    176      -7.0700      1.00000
    177      -7.0641      1.00000
    178      -7.0513      1.00000
    179      -6.9927      1.00000
    180      -6.8447      1.00000
    181      -6.7725      1.00000
    182      -6.7555      1.00000
    183      -6.7179      1.00000
    184      -6.6463      1.00000
    185      -6.6227      1.00000
    186      -6.5603      1.00000
    187      -6.4662      1.00000
    188      -6.4454      1.00000
    189      -6.3002      1.00000
    190      -6.2939      1.00000
    191      -6.2786      1.00000
    192      -6.2395      1.00000
    193      -6.2153      1.00000
    194      -6.1552      1.00000
    195      -6.0631      1.00000
    196      -6.0032      1.00000
    197      -5.9498      1.00000
    198      -5.9221      1.00000
    199      -5.9093      1.00000
    200      -5.8778      1.00000
    201      -5.8530      1.00000
    202      -5.8122      1.00000
    203      -5.7876      1.00000
    204      -5.7445      1.00000
    205      -5.7246      1.00000
    206      -5.6895      1.00000
    207      -5.6686      1.00000
    208      -5.6590      1.00000
    209      -5.6400      1.00000
    210      -5.6160      1.00000
    211      -5.5990      1.00000
    212      -5.5217      1.00000
    213      -5.4815      1.00000
    214      -5.4732      1.00000
    215      -5.4483      1.00000
    216      -5.4330      1.00000
    217      -5.4046      1.00000
    218      -5.3955      1.00000
    219      -5.3843      1.00000
    220      -5.3659      1.00000
    221      -5.3601      1.00000
    222      -5.3338      1.00000
    223      -5.3286      1.00000
    224      -5.3251      1.00000
    225      -5.3177      1.00000
    226      -5.3023      1.00000
    227      -5.1315      1.00000
    228      -4.9270      1.00000
    229      -2.9726      1.00000
    230      -2.8987      0.00000
    231      -2.6747      0.00000
    232      -2.3317      0.00000
    233      -2.3013      0.00000
    234      -2.1134      0.00000
    235      -2.0087      0.00000
    236      -1.8995      0.00000
    237      -1.7690      0.00000
    238      -1.6916      0.00000
    239      -1.6514      0.00000
    240      -1.6173      0.00000
    241      -1.6015      0.00000
    242      -1.5015      0.00000
    243      -1.3668      0.00000
    244      -0.9250      0.00000
    245      -0.3580      0.00000
    246      -0.2186      0.00000
    247      -0.1942      0.00000
    248      -0.1804      0.00000
    249      -0.1686      0.00000
    250      -0.1582      0.00000
    251      -0.1413      0.00000
    252       0.0622      0.00000
    253       0.1079      0.00000
    254       0.1159      0.00000
    255       0.1884      0.00000
    256       0.2226      0.00000
    257       0.2678      0.00000
    258       0.3362      0.00000
    259       0.7066      0.00000
    260       0.8146      0.00000
    261       0.8398      0.00000
    262       0.9231      0.00000
    263       1.1354      0.00000
    264       1.1889      0.00000
    265       1.2377      0.00000
    266       1.3080      0.00000
    267       1.3813      0.00000
    268       1.4977      0.00000
    269       1.5335      0.00000
    270       1.5955      0.00000
    271       1.6016      0.00000
    272       1.6999      0.00000
    273       1.7235      0.00000
    274       1.7619      0.00000
    275       1.8066      0.00000
    276       1.8391      0.00000
    277       1.8552      0.00000
    278       1.8791      0.00000
    279       1.9102      0.00000
    280       1.9210      0.00000
    281       1.9539      0.00000
    282       1.9841      0.00000
    283       2.0010      0.00000
    284       2.0389      0.00000
    285       2.0674      0.00000
    286       2.1411      0.00000
    287       2.1645      0.00000
    288       2.1962      0.00000
    289       2.2435      0.00000
    290       2.3412      0.00000
    291       2.3711      0.00000
    292       2.4531      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -26.0832      1.00000
      2     -26.0625      1.00000
      3     -26.0279      1.00000
      4     -26.0196      1.00000
      5     -25.9972      1.00000
      6     -25.9895      1.00000
      7     -25.8550      1.00000
      8     -25.8138      1.00000
      9     -25.7969      1.00000
     10     -25.7809      1.00000
     11     -25.7684      1.00000
     12     -25.7190      1.00000
     13     -23.8514      1.00000
     14     -23.8439      1.00000
     15     -23.8125      1.00000
     16     -23.7984      1.00000
     17     -23.7686      1.00000
     18     -23.7527      1.00000
     19     -23.6327      1.00000
     20     -23.6141      1.00000
     21     -23.5944      1.00000
     22     -23.5691      1.00000
     23     -23.5519      1.00000
     24     -23.5085      1.00000
     25     -22.1562      1.00000
     26     -21.7484      1.00000
     27     -20.4180      1.00000
     28     -20.3706      1.00000
     29     -20.3669      1.00000
     30     -20.3551      1.00000
     31     -20.3488      1.00000
     32     -20.3352      1.00000
     33     -20.2701      1.00000
     34     -18.1000      1.00000
     35     -18.0599      1.00000
     36     -18.0449      1.00000
     37     -18.0290      1.00000
     38     -18.0227      1.00000
     39     -18.0112      1.00000
     40     -17.5028      1.00000
     41     -17.4562      1.00000
     42     -17.4521      1.00000
     43     -17.4407      1.00000
     44     -17.4351      1.00000
     45     -17.4204      1.00000
     46     -15.3997      1.00000
     47     -15.3783      1.00000
     48     -15.3425      1.00000
     49     -15.3284      1.00000
     50     -15.3143      1.00000
     51     -15.2958      1.00000
     52     -13.9906      1.00000
     53     -13.9495      1.00000
     54     -13.9419      1.00000
     55     -13.9332      1.00000
     56     -13.9281      1.00000
     57     -13.9136      1.00000
     58     -13.5019      1.00000
     59     -13.4538      1.00000
     60     -13.3788      1.00000
     61     -13.3601      1.00000
     62     -13.3423      1.00000
     63     -13.2851      1.00000
     64     -12.6796      1.00000
     65     -12.6494      1.00000
     66     -12.6292      1.00000
     67     -12.6225      1.00000
     68     -12.6014      1.00000
     69     -12.5821      1.00000
     70     -11.8959      1.00000
     71     -11.8673      1.00000
     72     -11.7841      1.00000
     73     -11.7637      1.00000
     74     -11.7357      1.00000
     75     -11.7254      1.00000
     76     -11.7130      1.00000
     77     -11.6724      1.00000
     78     -11.6648      1.00000
     79     -11.6381      1.00000
     80     -11.5703      1.00000
     81     -11.5222      1.00000
     82     -11.4629      1.00000
     83     -11.3978      1.00000
     84     -11.3370      1.00000
     85     -11.2786      1.00000
     86     -11.1017      1.00000
     87     -11.0251      1.00000
     88     -10.8162      1.00000
     89     -10.7902      1.00000
     90     -10.7859      1.00000
     91     -10.7654      1.00000
     92     -10.7616      1.00000
     93     -10.6688      1.00000
     94     -10.2553      1.00000
     95     -10.2301      1.00000
     96     -10.2172      1.00000
     97     -10.1942      1.00000
     98     -10.1766      1.00000
     99     -10.0760      1.00000
    100     -10.0586      1.00000
    101     -10.0331      1.00000
    102      -9.9887      1.00000
    103      -9.9689      1.00000
    104      -9.9574      1.00000
    105      -9.9422      1.00000
    106      -9.9178      1.00000
    107      -9.8978      1.00000
    108      -9.8600      1.00000
    109      -9.8333      1.00000
    110      -9.8239      1.00000
    111      -9.8031      1.00000
    112      -9.7943      1.00000
    113      -9.7854      1.00000
    114      -9.7639      1.00000
    115      -9.7542      1.00000
    116      -9.7495      1.00000
    117      -9.7459      1.00000
    118      -9.7332      1.00000
    119      -9.7260      1.00000
    120      -9.6981      1.00000
    121      -9.6324      1.00000
    122      -9.6179      1.00000
    123      -9.5025      1.00000
    124      -9.4942      1.00000
    125      -9.4086      1.00000
    126      -9.3323      1.00000
    127      -9.3247      1.00000
    128      -9.3052      1.00000
    129      -9.2877      1.00000
    130      -9.2071      1.00000
    131      -9.1678      1.00000
    132      -9.1590      1.00000
    133      -9.1518      1.00000
    134      -9.1442      1.00000
    135      -9.1374      1.00000
    136      -9.1277      1.00000
    137      -9.1097      1.00000
    138      -8.9989      1.00000
    139      -8.9749      1.00000
    140      -8.9601      1.00000
    141      -8.9452      1.00000
    142      -8.9305      1.00000
    143      -8.9154      1.00000
    144      -8.9040      1.00000
    145      -8.6727      1.00000
    146      -8.6258      1.00000
    147      -8.6148      1.00000
    148      -8.6051      1.00000
    149      -8.5794      1.00000
    150      -8.4517      1.00000
    151      -8.4195      1.00000
    152      -8.3976      1.00000
    153      -8.3865      1.00000
    154      -8.3195      1.00000
    155      -8.2884      1.00000
    156      -8.2713      1.00000
    157      -8.2550      1.00000
    158      -8.2384      1.00000
    159      -8.0828      1.00000
    160      -7.9707      1.00000
    161      -7.9248      1.00000
    162      -7.8974      1.00000
    163      -7.8778      1.00000
    164      -7.8539      1.00000
    165      -7.8368      1.00000
    166      -7.7931      1.00000
    167      -7.7673      1.00000
    168      -7.7434      1.00000
    169      -7.6109      1.00000
    170      -7.4820      1.00000
    171      -7.4602      1.00000
    172      -7.2139      1.00000
    173      -7.1534      1.00000
    174      -7.1066      1.00000
    175      -7.0785      1.00000
    176      -7.0701      1.00000
    177      -7.0640      1.00000
    178      -7.0511      1.00000
    179      -6.9927      1.00000
    180      -6.8448      1.00000
    181      -6.7717      1.00000
    182      -6.7563      1.00000
    183      -6.7179      1.00000
    184      -6.6463      1.00000
    185      -6.6226      1.00000
    186      -6.5602      1.00000
    187      -6.4661      1.00000
    188      -6.4456      1.00000
    189      -6.3002      1.00000
    190      -6.2940      1.00000
    191      -6.2785      1.00000
    192      -6.2397      1.00000
    193      -6.2150      1.00000
    194      -6.1552      1.00000
    195      -6.0630      1.00000
    196      -6.0037      1.00000
    197      -5.9474      1.00000
    198      -5.9203      1.00000
    199      -5.9146      1.00000
    200      -5.8755      1.00000
    201      -5.8529      1.00000
    202      -5.8130      1.00000
    203      -5.7885      1.00000
    204      -5.7469      1.00000
    205      -5.7228      1.00000
    206      -5.6921      1.00000
    207      -5.6711      1.00000
    208      -5.6513      1.00000
    209      -5.6403      1.00000
    210      -5.6151      1.00000
    211      -5.6006      1.00000
    212      -5.5224      1.00000
    213      -5.4798      1.00000
    214      -5.4733      1.00000
    215      -5.4480      1.00000
    216      -5.4342      1.00000
    217      -5.4058      1.00000
    218      -5.3939      1.00000
    219      -5.3861      1.00000
    220      -5.3647      1.00000
    221      -5.3591      1.00000
    222      -5.3337      1.00000
    223      -5.3295      1.00000
    224      -5.3256      1.00000
    225      -5.3172      1.00000
    226      -5.3027      1.00000
    227      -5.1316      1.00000
    228      -4.9270      1.00000
    229      -2.9726      1.00000
    230      -2.8986      0.00000
    231      -2.6747      0.00000
    232      -2.3317      0.00000
    233      -2.3013      0.00000
    234      -2.1135      0.00000
    235      -2.0093      0.00000
    236      -1.8996      0.00000
    237      -1.7674      0.00000
    238      -1.6842      0.00000
    239      -1.6512      0.00000
    240      -1.6295      0.00000
    241      -1.5983      0.00000
    242      -1.5029      0.00000
    243      -1.3645      0.00000
    244      -0.9249      0.00000
    245      -0.3581      0.00000
    246      -0.2183      0.00000
    247      -0.1948      0.00000
    248      -0.1805      0.00000
    249      -0.1675      0.00000
    250      -0.1594      0.00000
    251      -0.1410      0.00000
    252       0.0581      0.00000
    253       0.1130      0.00000
    254       0.1225      0.00000
    255       0.1775      0.00000
    256       0.2222      0.00000
    257       0.2713      0.00000
    258       0.3366      0.00000
    259       0.7046      0.00000
    260       0.8179      0.00000
    261       0.8390      0.00000
    262       0.9235      0.00000
    263       1.1326      0.00000
    264       1.1883      0.00000
    265       1.2399      0.00000
    266       1.3080      0.00000
    267       1.3794      0.00000
    268       1.4998      0.00000
    269       1.5291      0.00000
    270       1.5969      0.00000
    271       1.6030      0.00000
    272       1.7024      0.00000
    273       1.7233      0.00000
    274       1.7653      0.00000
    275       1.8058      0.00000
    276       1.8354      0.00000
    277       1.8577      0.00000
    278       1.8842      0.00000
    279       1.8998      0.00000
    280       1.9282      0.00000
    281       1.9493      0.00000
    282       1.9737      0.00000
    283       2.0243      0.00000
    284       2.0445      0.00000
    285       2.0817      0.00000
    286       2.1227      0.00000
    287       2.1778      0.00000
    288       2.1983      0.00000
    289       2.2739      0.00000
    290       2.3288      0.00000
    291       2.3804      0.00000
    292       2.4745      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
-14.083  -0.003   0.001  -0.002   0.000 -14.211  -0.003   0.001
 -0.003 -14.066   0.002  -0.000   0.001  -0.003 -14.195   0.002
  0.001   0.002 -14.073  -0.004   0.005   0.001   0.002 -14.201
 -0.002  -0.000  -0.004 -14.073  -0.002  -0.002  -0.000  -0.003
  0.000   0.001   0.005  -0.002 -14.075   0.000   0.001   0.005
-14.211  -0.003   0.001  -0.002   0.000 -14.277  -0.002   0.001
 -0.003 -14.195   0.002  -0.000   0.001  -0.002 -14.262   0.002
  0.001   0.002 -14.201  -0.003   0.005   0.001   0.002 -14.268
 -0.002  -0.000  -0.003 -14.201  -0.002  -0.002  -0.000  -0.003
  0.000   0.001   0.005  -0.002 -14.203   0.000   0.000   0.005
  0.000   0.000  -0.000  -0.000   0.001   0.000   0.000   0.000
  0.001   0.001  -0.000  -0.000   0.001   0.001   0.001   0.000
 -0.001   0.003   0.004  -0.000   0.007  -0.001   0.002   0.004
 -0.000  -0.003   0.002  -0.000  -0.003  -0.000  -0.003   0.001
 -0.004  -0.000   0.001  -0.002  -0.001  -0.004  -0.000   0.001
 -0.001   0.003   0.004  -0.000   0.007  -0.001   0.002   0.004
 -0.000  -0.004   0.002  -0.001  -0.002  -0.000  -0.004   0.001
 -0.005  -0.000   0.001  -0.002  -0.001  -0.005  -0.000   0.001
 pseudopotential strength for first ion, spin component:           2
-14.077  -0.004  -0.000  -0.004  -0.001 -14.205  -0.004  -0.000
 -0.004 -14.061   0.003  -0.000   0.001  -0.004 -14.190   0.003
 -0.000   0.003 -14.069  -0.004   0.007  -0.000   0.003 -14.197
 -0.004  -0.000  -0.004 -14.069  -0.002  -0.003  -0.000  -0.003
 -0.001   0.001   0.007  -0.002 -14.070  -0.001   0.001   0.006
-14.205  -0.004  -0.000  -0.003  -0.001 -14.272  -0.004  -0.000
 -0.004 -14.190   0.003  -0.000   0.001  -0.004 -14.257   0.003
 -0.000   0.003 -14.197  -0.003   0.006  -0.000   0.003 -14.264
 -0.003  -0.000  -0.003 -14.197  -0.002  -0.003  -0.000  -0.003
 -0.001   0.001   0.006  -0.002 -14.198  -0.001   0.001   0.006
  0.000   0.001   0.000  -0.000   0.001   0.000   0.001   0.000
  0.000   0.001   0.000  -0.000   0.002   0.000   0.001   0.000
 -0.001   0.003   0.005  -0.000   0.007  -0.001   0.003   0.004
 -0.000  -0.004   0.002  -0.001  -0.003  -0.000  -0.004   0.001
 -0.005  -0.000   0.001  -0.002  -0.001  -0.004  -0.000   0.001
 -0.001   0.003   0.005  -0.000   0.007  -0.001   0.002   0.004
 -0.000  -0.004   0.002  -0.001  -0.002  -0.000  -0.004   0.001
 -0.005  -0.000   0.001  -0.002  -0.001  -0.005  -0.000   0.001
 total augmentation occupancy for first ion, spin component:           1
  3.113  -0.111   0.054  -0.731  -0.018  -1.117   0.115  -0.050   0.705   0.015  -0.033   0.002  -0.011  -0.048   0.241   0.001
 -0.111   4.924   0.897   0.079  -0.157   0.114  -2.885  -0.878  -0.081   0.152  -0.020  -0.009   0.705   0.491  -0.045  -0.144
  0.054   0.897   3.418  -0.306   0.321  -0.050  -0.878  -1.425   0.295  -0.313  -0.069   0.000   0.436   0.132   0.085  -0.083
 -0.731   0.079  -0.306   5.197   0.129   0.705  -0.081   0.295  -3.146  -0.110   0.180  -0.035  -0.048   0.073  -0.881   0.010
 -0.018  -0.157   0.321   0.129   5.243   0.015   0.152  -0.313  -0.110  -3.192   0.145  -0.057   0.500  -0.783  -0.063  -0.092
 -1.117   0.114  -0.050   0.705   0.015   1.124  -0.118   0.045  -0.678  -0.012   0.034  -0.004   0.012   0.045  -0.225  -0.002
  0.115  -2.885  -0.878  -0.081   0.152  -0.118   2.848   0.858   0.082  -0.147   0.021   0.006  -0.679  -0.465   0.043   0.159
 -0.050  -0.878  -1.425   0.295  -0.313   0.045   0.858   1.433  -0.285   0.306   0.069  -0.005  -0.423  -0.129  -0.081   0.094
  0.705  -0.081   0.295  -3.146  -0.110  -0.678   0.082  -0.285   3.096   0.091  -0.179   0.042   0.046  -0.071   0.843  -0.011
  0.015   0.152  -0.313  -0.110  -3.192  -0.012  -0.147   0.306   0.091   3.141  -0.141   0.059  -0.486   0.752   0.060   0.106
 -0.033  -0.020  -0.069   0.180   0.145   0.034   0.021   0.069  -0.179  -0.141   2.719  -0.824   0.015   0.001   0.009   0.004
  0.002  -0.009   0.000  -0.035  -0.057  -0.004   0.006  -0.005   0.042   0.059  -0.824   0.279   0.015  -0.007  -0.005  -0.004
 -0.011   0.705   0.436  -0.048   0.500   0.012  -0.679  -0.423   0.046  -0.486   0.015   0.015   0.423   0.003   0.005  -0.102
 -0.048   0.491   0.132   0.073  -0.783   0.045  -0.465  -0.129  -0.071   0.752   0.001  -0.007   0.003   0.425  -0.022  -0.000
  0.241  -0.045   0.085  -0.881  -0.063  -0.225   0.043  -0.081   0.843   0.060   0.009  -0.005   0.005  -0.022   0.392  -0.001
  0.001  -0.144  -0.083   0.010  -0.092  -0.002   0.159   0.094  -0.011   0.106   0.004  -0.004  -0.102  -0.000  -0.001   0.029
  0.011  -0.117  -0.022  -0.015   0.165  -0.012   0.122   0.026   0.016  -0.180  -0.004   0.002  -0.000  -0.100   0.005  -0.000
 -0.064   0.010  -0.016   0.186   0.011   0.064  -0.011   0.018  -0.201  -0.012  -0.004   0.001  -0.001   0.005  -0.092   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.038  -0.024  -0.017  -0.018  -0.017  -0.031   0.021   0.014   0.015   0.015  -0.011  -0.001  -0.009   0.003  -0.001   0.001
 -0.024   0.030   0.012   0.000   0.008   0.021  -0.026  -0.010  -0.000  -0.007   0.011   0.001   0.009  -0.005   0.000  -0.001
 -0.017   0.012   0.017   0.001   0.025   0.014  -0.010  -0.014  -0.001  -0.021   0.004   0.000   0.005  -0.002   0.001  -0.001
 -0.018   0.000   0.001   0.018  -0.002   0.015  -0.000  -0.001  -0.015   0.002   0.001   0.000  -0.000   0.001   0.001   0.000
 -0.017   0.008   0.025  -0.002   0.027   0.015  -0.007  -0.021   0.002  -0.022   0.005  -0.001   0.005  -0.002   0.001  -0.001
 -0.031   0.021   0.014   0.015   0.015   0.026  -0.018  -0.013  -0.013  -0.012   0.010  -0.000   0.008  -0.003   0.001  -0.001
  0.021  -0.026  -0.010  -0.000  -0.007  -0.018   0.022   0.008   0.000   0.005  -0.010  -0.000  -0.008   0.004  -0.000   0.001
  0.014  -0.010  -0.014  -0.001  -0.021  -0.013   0.008   0.011   0.001   0.018  -0.003  -0.000  -0.004   0.002  -0.001   0.001
  0.015  -0.000  -0.001  -0.015   0.002  -0.013   0.000   0.001   0.013  -0.002  -0.001  -0.000   0.000  -0.000  -0.001   0.000
  0.015  -0.007  -0.021   0.002  -0.022  -0.012   0.005   0.018  -0.002   0.018  -0.004   0.001  -0.004   0.002  -0.001   0.001
 -0.011   0.011   0.004   0.001   0.005   0.010  -0.010  -0.003  -0.001  -0.004   0.002  -0.000   0.003  -0.002   0.001  -0.000
 -0.001   0.001   0.000   0.000  -0.001  -0.000  -0.000  -0.000  -0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.009   0.009   0.005  -0.000   0.005   0.008  -0.008  -0.004   0.000  -0.004   0.003  -0.000   0.002  -0.002   0.000  -0.000
  0.003  -0.005  -0.002   0.001  -0.002  -0.003   0.004   0.002  -0.000   0.002  -0.002   0.000  -0.002   0.001   0.000   0.000
 -0.001   0.000   0.001   0.001   0.001   0.001  -0.000  -0.001  -0.001  -0.001   0.001  -0.000   0.000   0.000  -0.000  -0.000
  0.001  -0.001  -0.001   0.000  -0.001  -0.001   0.001   0.001   0.000   0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000


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


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.422   0.456   9.897  10.775
    2        0.422   0.456   9.897  10.775
    3        0.431   0.479   9.903  10.813
    4        0.424   0.461   9.897  10.782
    5        0.422   0.458   9.897  10.777
    6        0.425   0.464   9.898  10.787
    7        0.406   0.608   6.142   7.156
    8        0.327   0.434   6.048   6.809
    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   0.689
   12        0.641   0.047   0.000   0.689
   13        0.641   0.047   0.000   0.689
   14        0.641   0.047   0.000   0.689
   15        0.641   0.047   0.000   0.688
   16        0.642   0.048   0.000   0.689
   17        0.641   0.047   0.000   0.689
   18        0.642   0.047   0.000   0.689
   19        0.641   0.047   0.000   0.688
   20        0.641   0.047   0.000   0.689
   21        0.642   0.047   0.000   0.689
   22        0.642   0.047   0.000   0.689
   23        0.642   0.047   0.000   0.689
   24        0.642   0.047   0.000   0.689
   25        0.642   0.047   0.000   0.689
   26        0.642   0.047   0.000   0.689
   27        0.642   0.047   0.000   0.689
   28        0.642   0.047   0.000   0.689
   29        0.642   0.047   0.000   0.689
   30        0.642   0.047   0.000   0.689
   31        0.642   0.047   0.000   0.689
   32        0.642   0.047   0.000   0.689
   33        0.871   1.767   0.000   2.638
   34        0.872   1.770   0.000   2.641
   35        0.872   1.769   0.000   2.641
   36        0.872   1.770   0.000   2.641
   37        0.872   1.769   0.000   2.641
   38        0.872   1.769   0.000   2.641
   39        0.870   1.766   0.000   2.636
   40        0.872   1.769   0.000   2.641
   41        0.871   1.767   0.000   2.639
   42        0.871   1.768   0.000   2.639
   43        0.872   1.769   0.000   2.641
   44        0.872   1.770   0.000   2.641
   45        0.872   1.770   0.000   2.642
   46        0.870   1.766   0.000   2.637
   47        0.872   1.769   0.000   2.641
   48        0.872   1.769   0.000   2.641
   49        0.871   1.768   0.000   2.640
   50        0.871   1.768   0.000   2.640
   51        0.870   1.768   0.000   2.638
   52        0.871   1.767   0.000   2.638
   53        0.870   1.764   0.000   2.634
   54        0.872   1.769   0.000   2.641
   55        0.871   1.769   0.000   2.640
   56        0.871   1.769   0.000   2.640
   57        0.862   1.688   0.000   2.551
   58        0.867   1.767   0.000   2.634
   59        0.862   1.692   0.000   2.554
   60        0.867   1.768   0.000   2.635
   61        0.862   1.691   0.000   2.552
   62        0.867   1.768   0.000   2.635
   63        0.859   1.686   0.000   2.545
   64        0.866   1.759   0.000   2.625
   65        0.862   1.687   0.000   2.549
   66        0.866   1.767   0.000   2.634
   67        0.862   1.692   0.000   2.554
   68        0.867   1.768   0.000   2.635
   69        0.861   1.686   0.000   2.548
   70        0.866   1.771   0.000   2.636
   71        0.862   1.689   0.000   2.551
   72        0.866   1.772   0.000   2.638
   73        0.862   1.688   0.000   2.550
   74        0.866   1.770   0.000   2.636
   75        0.859   1.688   0.000   2.547
   76        0.865   1.768   0.000   2.633
   77        0.861   1.683   0.000   2.544
   78        0.865   1.770   0.000   2.634
   79        0.862   1.689   0.000   2.552
   80        0.866   1.772   0.000   2.638
   81        1.552   3.463   0.000   5.015
   82        1.549   3.465   0.000   5.014
   83        1.572   3.550   0.000   5.122
   84        1.569   3.571   0.000   5.141
   85        1.567   3.574   0.000   5.141
   86        1.567   3.574   0.000   5.141
   87        1.567   3.575   0.000   5.141
   88        1.567   3.575   0.000   5.141
   89        1.568   3.567   0.000   5.135
   90        1.566   3.582   0.000   5.148
   91        1.569   3.573   0.000   5.141
   92        1.572   3.549   0.000   5.121
   93        1.567   3.574   0.000   5.142
   94        1.567   3.574   0.000   5.141
   95        1.565   3.574   0.000   5.140
   96        1.567   3.573   0.000   5.140
   97        1.566   3.576   0.000   5.142
   98        1.566   3.577   0.000   5.143
   99        1.566   3.575   0.000   5.141
  100        1.566   3.574   0.000   5.140
  101        1.565   3.574   0.000   5.138
  102        1.567   3.572   0.000   5.139
  103        1.567   3.573   0.000   5.140
  104        1.566   3.570   0.000   5.136
  105        1.566   3.575   0.000   5.142
  106        1.566   3.576   0.000   5.142
  107        1.600   3.286   0.000   4.886
--------------------------------------------------
tot        102.633 184.810  71.579 359.021
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.001   0.001   0.005   0.007
    2        0.001   0.001   0.005   0.007
    3        0.000   0.001   0.004   0.005
    4        0.000   0.002   0.005   0.007
    5        0.000   0.002   0.005   0.007
    6        0.001   0.002   0.005   0.008
    7        0.012   0.022   2.807   2.841
    8        0.017   0.058   3.540   3.615
    9        0.000   0.000   0.000   0.000
   10        0.000  -0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000   0.000   0.000  -0.000
   17        0.000  -0.000   0.000   0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000   0.000   0.000
   28        0.000  -0.000   0.000   0.000
   29       -0.000   0.000   0.000   0.000
   30       -0.000   0.000   0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000  -0.000   0.000  -0.000
   35       -0.000   0.000   0.000  -0.000
   36       -0.000   0.000   0.000   0.000
   37       -0.000   0.000   0.000   0.000
   38       -0.000   0.000   0.000   0.000
   39        0.000   0.001   0.000   0.001
   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   0.000   0.000  -0.000
   44       -0.000   0.000   0.000   0.000
   45        0.000   0.001   0.000   0.001
   46        0.000   0.001   0.000   0.001
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51        0.000  -0.001   0.000  -0.001
   52        0.000  -0.002   0.000  -0.002
   53        0.000   0.001   0.000   0.001
   54        0.000   0.001   0.000   0.001
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000   0.000   0.000
   58        0.001   0.002   0.000   0.002
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.001   0.000   0.001
   63        0.001   0.003   0.000   0.004
   64       -0.000  -0.000   0.000  -0.001
   65        0.000  -0.002   0.000  -0.001
   66        0.000  -0.001   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69        0.001   0.003   0.000   0.004
   70        0.001   0.002   0.000   0.003
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75        0.001  -0.005   0.000  -0.005
   76        0.001   0.003   0.000   0.004
   77        0.001   0.005   0.000   0.006
   78        0.001   0.003   0.000   0.003
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81        0.009   0.099   0.000   0.108
   82        0.006   0.105   0.000   0.111
   83        0.004   0.033   0.000   0.036
   84        0.000   0.009   0.000   0.009
   85        0.000   0.002   0.000   0.002
   86        0.000   0.002   0.000   0.002
   87        0.000   0.003   0.000   0.004
   88        0.000   0.003   0.000   0.003
   89        0.001   0.000   0.000   0.001
   90        0.000   0.005   0.000   0.005
   91        0.000   0.006   0.000   0.006
   92        0.004   0.034   0.000   0.038
   93        0.000   0.002   0.000   0.002
   94        0.000   0.002   0.000   0.002
   95        0.005   0.056   0.000   0.061
   96        0.000   0.006   0.000   0.006
   97        0.000   0.001   0.000   0.001
   98        0.000   0.001   0.000   0.002
   99        0.000   0.002   0.000   0.002
  100        0.000   0.002   0.000   0.002
  101        0.006   0.070   0.000   0.076
  102        0.000   0.000   0.000   0.000
  103        0.000   0.006   0.000   0.007
  104        0.004   0.054   0.000   0.058
  105        0.000   0.001   0.000   0.001
  106        0.000   0.001   0.000   0.001
  107        0.006   0.432   0.000   0.438
--------------------------------------------------
tot          0.086   1.047   6.374   7.507
 
    FORLOC:  cpu time    0.0978: real time    0.0980
    FORNL :  cpu time   11.5599: real time   11.5853
    STRESS:  cpu time   17.8945: real time   17.9324
    FORCOR:  cpu time    0.5044: real time    0.5067
    OFIELD:  cpu time    0.0021: real time    0.0021

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

         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)   -5.55628

 E6    (eV) :    -3.7707
 E8    (eV) :    -1.7856
 % E8        : 32.14
    FORVDW:  cpu time    0.6174: real time    0.6247

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   277.81249   277.81249   277.81249
  Ewald   10442.98627 10998.43967 11019.95754   316.37131   -21.77090   162.73220
  Hartree 19563.21213 19908.34720 20023.83812   215.87974  -159.57462   103.27877
  E(xc)   -2117.64033 -2116.83892 -2116.60715     0.30431     0.77889     0.00816
  Local  -34858.33004-35735.65810-35879.62506  -522.24537   201.17585  -260.25250
  n-local -1130.88523 -1131.06376 -1126.65473    -0.48569    -1.20629    -0.79012
  augment   481.70671   478.70286   475.15946    -0.46688    -1.70981     0.67219
  Kinetic  7341.06536  7318.73418  7325.08896   -10.28913   -17.99722    -7.18743
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -3.21023    -3.19832    -3.20704    -0.00303     0.01399    -0.00181
  -------------------------------------------------------------------------------------
  Total      -3.28288    -4.72271    -4.23740    -0.93474    -0.29010    -1.54052
  in kB      -1.19060    -1.71278    -1.53678    -0.33900    -0.10521    -0.55870
  external pressure =       -1.48 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
 -----------------------------------------------------------------------------------------------
   -.265E+02 0.689E+03 -.236E+03   0.265E+02 -.687E+03 0.235E+03   0.129E-01 -.220E+01 0.562E+00
   -.294E+02 0.442E+01 0.730E+03   0.292E+02 -.419E+01 -.728E+03   0.147E+00 -.235E+00 -.230E+01
   -.594E+03 -.356E+03 -.249E+03   0.592E+03 0.355E+03 0.248E+03   0.290E+01 0.865E+00 0.553E+00
   -.267E+02 -.606E+03 0.237E+03   0.267E+02 0.604E+03 -.236E+03   -.475E-01 0.122E+01 -.616E+00
   0.510E+03 0.333E+03 0.238E+03   -.509E+03 -.332E+03 -.237E+03   -.112E+01 -.820E+00 -.850E+00
   -.311E+02 0.212E+02 -.653E+03   0.313E+02 -.214E+02 0.652E+03   -.157E+00 0.153E+00 0.126E+01
   0.439E+03 -.290E+03 -.205E+03   -.437E+03 0.290E+03 0.205E+03   -.237E+01 0.160E+01 0.120E+01
   -.402E+03 0.250E+03 0.184E+03   0.401E+03 -.249E+03 -.183E+03   0.139E+01 -.105E+01 -.120E+01
   0.444E+02 -.810E+02 -.624E+01   -.445E+02 0.867E+02 0.469E+01   0.796E-01 -.568E+01 0.156E+01
   -.448E+02 0.827E+02 -.388E+01   0.495E+02 -.859E+02 0.213E+01   -.467E+01 0.318E+01 0.175E+01
   0.446E+02 0.259E+02 0.763E+02   -.493E+02 -.286E+02 -.786E+02   0.471E+01 0.272E+01 0.229E+01
   -.478E+02 -.276E+02 -.750E+02   0.481E+02 0.278E+02 0.809E+02   -.331E+00 -.188E+00 -.590E+01
   -.618E+00 0.554E+02 -.744E+02   0.625E+00 -.557E+02 0.804E+02   -.106E-01 0.366E+00 -.590E+01
   -.584E+00 -.518E+02 0.770E+02   0.595E+00 0.573E+02 -.793E+02   -.148E-01 -.544E+01 0.231E+01
   0.925E+02 -.118E+01 -.106E+01   -.976E+02 -.124E+01 -.641E+00   0.509E+01 0.242E+01 0.170E+01
   -.919E+02 -.457E+01 -.347E+01   0.969E+02 0.194E+01 0.161E+01   -.499E+01 0.263E+01 0.185E+01
   -.447E+02 0.240E+02 0.789E+02   0.494E+02 -.268E+02 -.813E+02   -.470E+01 0.272E+01 0.234E+01
   0.448E+02 -.325E+02 -.744E+02   -.450E+02 0.330E+02 0.802E+02   0.168E+00 -.438E+00 -.587E+01
   0.443E+02 0.807E+02 -.963E+00   -.490E+02 -.837E+02 -.853E+00   0.471E+01 0.306E+01 0.182E+01
   -.480E+02 -.797E+02 -.108E+01   0.484E+02 0.854E+02 -.721E+00   -.331E+00 -.562E+01 0.180E+01
   -.416E+02 0.821E+02 0.141E+01   0.417E+02 -.878E+02 0.135E+00   -.833E-01 0.569E+01 -.155E+01
   0.468E+02 -.791E+02 0.124E+00   -.515E+02 0.823E+02 0.148E+01   0.472E+01 -.316E+01 -.159E+01
   0.462E+02 0.265E+02 0.749E+02   -.466E+02 -.267E+02 -.808E+02   0.346E+00 0.187E+00 0.589E+01
   -.460E+02 -.263E+02 -.756E+02   0.508E+02 0.290E+02 0.779E+02   -.471E+01 -.271E+01 -.231E+01
   -.462E+02 -.799E+02 0.166E-01   0.509E+02 0.830E+02 0.178E+01   -.470E+01 -.309E+01 -.179E+01
   0.461E+02 0.794E+02 -.156E+00   -.464E+02 -.851E+02 0.194E+01   0.365E+00 0.562E+01 -.178E+01
   -.408E+02 0.287E+02 0.774E+02   0.410E+02 -.292E+02 -.832E+02   -.185E+00 0.501E+00 0.585E+01
   0.461E+02 -.258E+02 -.750E+02   -.509E+02 0.284E+02 0.774E+02   0.476E+01 -.257E+01 -.238E+01
   0.910E+02 -.231E+01 -.165E+01   -.960E+02 0.489E+01 0.347E+01   0.497E+01 -.259E+01 -.183E+01
   -.920E+02 -.183E+01 -.167E+01   0.971E+02 0.423E+01 0.338E+01   -.510E+01 -.240E+01 -.171E+01
   0.398E-01 -.534E+02 0.753E+02   -.651E-01 0.538E+02 -.812E+02   0.260E-01 -.382E+00 0.589E+01
   -.322E-02 0.531E+02 -.754E+02   -.146E-01 -.585E+02 0.777E+02   0.185E-01 0.542E+01 -.232E+01
   0.113E+03 -.169E+03 -.321E+02   -.113E+03 0.171E+03 0.318E+02   0.255E+00 -.190E+01 0.323E+00
   -.823E+02 0.190E+03 -.262E+02   0.838E+02 -.191E+03 0.256E+02   -.143E+01 0.133E+01 0.617E+00
   0.834E+02 0.484E+02 0.178E+03   -.849E+02 -.492E+02 -.179E+03   0.147E+01 0.862E+00 0.101E+01
   -.119E+03 -.688E+02 -.153E+03   0.120E+03 0.690E+02 0.155E+03   -.335E+00 -.208E+00 -.196E+01
   -.248E+01 0.138E+03 -.151E+03   0.247E+01 -.139E+03 0.153E+03   0.104E-01 0.392E+00 -.196E+01
   -.245E+01 -.969E+02 0.181E+03   0.244E+01 0.986E+02 -.182E+03   0.650E-03 -.172E+01 0.102E+01
   0.206E+03 -.225E+02 -.167E+02   -.207E+03 0.219E+02 0.163E+02   0.172E+01 0.584E+00 0.398E+00
   -.196E+03 -.290E+02 -.212E+02   0.198E+03 0.281E+02 0.206E+02   -.187E+01 0.811E+00 0.580E+00
   -.814E+02 0.389E+02 0.188E+03   0.828E+02 -.399E+02 -.189E+03   -.143E+01 0.101E+01 0.101E+01
   0.113E+03 -.853E+02 -.149E+03   -.113E+03 0.857E+02 0.151E+03   0.284E+00 -.323E+00 -.186E+01
   0.822E+02 0.185E+03 -.141E+02   -.837E+02 -.186E+03 0.136E+02   0.148E+01 0.123E+01 0.483E+00
   -.120E+03 -.167E+03 -.143E+02   0.121E+03 0.169E+03 0.138E+02   -.332E+00 -.192E+01 0.464E+00
   -.102E+03 0.176E+03 0.782E+01   0.103E+03 -.177E+03 -.751E+01   -.392E+00 0.184E+01 -.300E+00
   0.917E+02 -.179E+03 0.404E+01   -.931E+02 0.181E+03 -.367E+01   0.138E+01 -.135E+01 -.353E+00
   0.113E+03 0.649E+02 0.155E+03   -.113E+03 -.651E+02 -.156E+03   0.443E+00 0.247E+00 0.186E+01
   -.900E+02 -.514E+02 -.176E+03   0.914E+02 0.522E+02 0.177E+03   -.139E+01 -.809E+00 -.110E+01
   -.907E+02 -.183E+03 0.905E+01   0.920E+02 0.184E+03 -.865E+01   -.137E+01 -.130E+01 -.393E+00
   0.112E+03 0.167E+03 0.885E+01   -.112E+03 -.169E+03 -.847E+01   0.445E+00 0.183E+01 -.374E+00
   -.101E+03 0.661E+02 0.166E+03   0.102E+03 -.665E+02 -.167E+03   -.418E+00 0.348E+00 0.174E+01
   0.890E+02 -.539E+02 -.169E+03   -.904E+02 0.547E+02 0.170E+03   0.141E+01 -.796E+00 -.112E+01
   0.200E+03 0.606E+01 0.405E+01   -.202E+03 -.552E+01 -.366E+01   0.178E+01 -.534E+00 -.386E+00
   -.201E+03 0.505E+01 0.293E+01   0.203E+03 -.462E+01 -.261E+01   -.181E+01 -.427E+00 -.316E+00
   -.107E+01 -.130E+03 0.156E+03   0.106E+01 0.131E+03 -.158E+03   0.926E-02 -.506E+00 0.187E+01
   -.117E+01 0.104E+03 -.175E+03   0.117E+01 -.105E+03 0.176E+03   -.120E-02 0.159E+01 -.110E+01
   0.174E+03 0.984E+02 -.211E+03   -.179E+03 -.100E+03 0.213E+03   0.444E+01 0.191E+01 -.267E+01
   0.600E+02 0.346E+02 -.822E+02   -.605E+02 -.348E+02 0.826E+02   0.507E+00 0.266E+00 -.368E+00
   -.198E+03 -.112E+03 0.157E+03   0.202E+03 0.114E+03 -.160E+03   -.380E+01 -.227E+01 0.322E+01
   -.672E+02 -.383E+02 0.523E+02   0.676E+02 0.386E+02 -.527E+02   -.427E+00 -.256E+00 0.355E+00
   -.782E+01 0.230E+03 0.163E+03   0.777E+01 -.234E+03 -.166E+03   0.510E-01 0.450E+01 0.319E+01
   -.400E+01 0.780E+02 0.555E+02   0.399E+01 -.785E+02 -.559E+02   0.553E-02 0.528E+00 0.374E+00
   0.225E+02 -.225E+03 -.160E+03   -.229E+02 0.230E+03 0.163E+03   0.392E+00 -.439E+01 -.313E+01
   0.140E+02 -.795E+02 -.570E+02   -.141E+02 0.799E+02 0.573E+02   0.536E-01 -.363E+00 -.254E+00
   0.176E+03 -.165E+03 0.162E+03   -.181E+03 0.166E+03 -.164E+03   0.444E+01 -.189E+01 0.274E+01
   0.606E+02 -.651E+02 0.597E+02   -.611E+02 0.654E+02 -.600E+02   0.521E+00 -.261E+00 0.373E+00
   -.199E+03 0.110E+03 -.157E+03   0.203E+03 -.113E+03 0.160E+03   -.378E+01 0.226E+01 -.320E+01
   -.683E+02 0.369E+02 -.536E+02   0.687E+02 -.372E+02 0.539E+02   -.407E+00 0.239E+00 -.339E+00
   -.180E+03 -.861E+02 0.148E+03   0.184E+03 0.886E+02 -.152E+03   -.423E+01 -.254E+01 0.339E+01
   -.517E+02 -.284E+02 0.472E+02   0.524E+02 0.288E+02 -.477E+02   -.737E+00 -.464E+00 0.586E+00
   0.185E+03 0.109E+03 -.152E+03   -.189E+03 -.111E+03 0.155E+03   0.415E+01 0.237E+01 -.338E+01
   0.596E+02 0.352E+02 -.500E+02   -.603E+02 -.356E+02 0.506E+02   0.668E+00 0.385E+00 -.553E+00
   0.185E+03 -.108E+03 0.153E+03   -.189E+03 0.110E+03 -.156E+03   0.416E+01 -.242E+01 0.337E+01
   0.590E+02 -.354E+02 0.484E+02   -.597E+02 0.358E+02 -.489E+02   0.697E+00 -.412E+00 0.560E+00
   -.185E+03 0.113E+03 -.127E+03   0.189E+03 -.115E+03 0.131E+03   -.436E+01 0.230E+01 -.355E+01
   -.553E+02 0.373E+02 -.364E+02   0.560E+02 -.377E+02 0.370E+02   -.766E+00 0.422E+00 -.581E+00
   -.141E+02 0.201E+03 0.144E+03   0.139E+02 -.206E+03 -.147E+03   0.149E+00 0.483E+01 0.355E+01
   -.126E+01 0.594E+02 0.422E+02   0.122E+01 -.603E+02 -.428E+02   0.363E-01 0.894E+00 0.628E+00
   -.188E+01 -.215E+03 -.151E+03   0.195E+01 0.220E+03 0.155E+03   -.694E-01 -.479E+01 -.338E+01
   -.121E+01 -.694E+02 -.488E+02   0.121E+01 0.702E+02 0.494E+02   -.374E-02 -.786E+00 -.556E+00
   0.817E+01 -.635E+02 -.447E+02   -.920E+01 0.654E+02 0.461E+02   0.104E+01 -.188E+01 -.140E+01
   -.832E+02 0.494E+02 0.300E+02   0.836E+02 -.494E+02 -.295E+02   -.348E+00 -.327E-01 -.477E+00
   0.271E+03 -.207E+03 -.391E+03   -.275E+03 0.248E+03 0.398E+03   0.353E+01 -.411E+02 -.739E+01
   0.104E+03 0.472E+03 -.230E+03   -.837E+02 -.508E+03 0.220E+03   -.206E+02 0.360E+02 0.986E+01
   -.127E+03 -.493E+02 0.482E+03   0.102E+03 0.333E+02 -.511E+03   0.254E+02 0.160E+02 0.292E+02
   -.440E+03 -.258E+03 -.485E+02   0.456E+03 0.268E+03 0.855E+02   -.162E+02 -.997E+01 -.370E+02
   -.145E+02 0.516E+03 -.399E+02   0.145E+02 -.535E+03 0.771E+02   0.469E-01 0.188E+02 -.372E+02
   -.195E+02 0.133E+03 0.500E+03   0.200E+02 -.104E+03 -.530E+03   -.516E+00 -.289E+02 0.300E+02
   0.330E+03 -.273E+03 -.197E+03   -.369E+03 0.264E+03 0.191E+03   0.396E+02 0.970E+01 0.640E+01
   -.306E+03 -.330E+03 -.229E+03   0.347E+03 0.328E+03 0.227E+03   -.410E+02 0.248E+01 0.230E+01
   0.105E+03 -.630E+02 0.518E+03   -.845E+02 0.422E+02 -.548E+03   -.209E+02 0.209E+02 0.304E+02
   0.278E+03 -.434E+03 -.671E+02   -.283E+03 0.454E+03 0.103E+03   0.412E+01 -.205E+02 -.362E+02
   -.129E+03 0.437E+03 -.207E+03   0.103E+03 -.470E+03 0.202E+03   0.255E+02 0.328E+02 0.522E+01
   -.442E+03 -.130E+03 -.225E+03   0.458E+03 0.169E+03 0.222E+03   -.163E+02 -.381E+02 0.311E+01
   -.362E+03 0.181E+03 0.193E+03   0.376E+03 -.218E+03 -.191E+03   -.138E+02 0.370E+02 -.251E+01
   -.105E+03 -.411E+03 0.213E+03   0.805E+02 0.444E+03 -.208E+03   0.248E+02 -.335E+02 -.436E+01
   0.417E+03 0.246E+03 0.430E+02   -.433E+03 -.255E+03 -.797E+02   0.163E+02 0.941E+01 0.367E+02
   0.103E+03 0.641E+02 -.471E+03   -.779E+02 -.499E+02 0.501E+03   -.247E+02 -.142E+02 -.299E+02
   0.102E+03 -.426E+03 0.214E+03   -.778E+02 0.459E+03 -.211E+03   -.246E+02 -.331E+02 -.378E+01
   0.415E+03 0.124E+03 0.219E+03   -.431E+03 -.161E+03 -.216E+03   0.161E+02 0.379E+02 -.310E+01
   -.363E+03 0.238E+03 0.102E+03   0.375E+03 -.247E+03 -.138E+03   -.119E+02 0.886E+01 0.361E+02
   -.108E+03 0.658E+02 -.463E+03   0.838E+02 -.513E+02 0.494E+03   0.239E+02 -.145E+02 -.311E+02
   0.299E+03 0.291E+03 0.205E+03   -.340E+03 -.285E+03 -.200E+03   0.409E+02 -.619E+01 -.468E+01
   -.343E+03 0.243E+03 0.176E+03   0.383E+03 -.239E+03 -.172E+03   -.397E+02 -.442E+01 -.323E+01
   0.996E+00 -.485E+03 0.457E+02   -.144E+01 0.504E+03 -.825E+02   0.440E+00 -.188E+02 0.368E+02
   -.195E+01 -.120E+03 -.470E+03   0.193E+01 0.913E+02 0.500E+03   0.220E-01 0.285E+02 -.299E+02
   0.592E+03 0.272E+03 0.192E+03   -.604E+03 -.290E+03 -.205E+03   0.121E+02 0.180E+02 0.127E+02
 -----------------------------------------------------------------------------------------------
   -.579E+01 -.112E+02 -.585E+01   -.568E-12 0.284E-12 -.483E-12   0.577E+01 0.112E+02 0.585E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.15571      3.47045      4.39302         0.002600      0.007339     -0.001307
      9.16837      5.29787      1.81510        -0.009851      0.000197     -0.003257
     10.78907      6.23646      4.40555         0.005226     -0.007055      0.002834
     27.61868     17.77576     10.62294         0.009633     -0.002034      0.000823
     26.01721     14.99718     10.60978        -0.001784     -0.008392     -0.002088
     27.63883     15.92254     13.25102        -0.011157      0.004317     -0.007959
      7.36879      6.03991      4.28489         0.009086     -0.003936     -0.013106
     29.21878     14.94501     10.55313        -0.004871     -0.007213      0.010518
     23.01161      5.09292      7.01737        -0.004332      0.004034      0.016228
     15.85663     17.26079      6.95764         0.014476      0.008439     -0.001294
     21.05599     12.14717     14.01628        -0.006337     -0.006771      0.001058
     13.99261      8.07914      2.47231        -0.000213     -0.002821      0.004237
     18.44363     15.72262      2.46949        -0.003609      0.002375      0.008024
     18.44439      7.56070     14.00595        -0.003768      0.007444     -0.000854
     25.30952      9.55603      6.77243        -0.011300     -0.006172     -0.005011
     11.19528      9.49301      6.72474        -0.002205     -0.007913     -0.004535
     15.86561     12.28660     13.98313         0.001505      0.006110     -0.012891
     22.98613      8.30476      2.46385         0.008319      0.012375      0.003402
     21.04849     17.26506      6.78110         0.000571     -0.004127      0.000659
     13.98525      5.02297      6.78856         0.006508      0.001165      0.003566
     13.98626     16.23307      8.27250         0.015432     -0.005410     -0.006304
     21.12177      4.05766      8.30316        -0.001359     -0.005711      0.017505
     22.82600     13.17301     12.55987        -0.004323     -0.003030     -0.006919
     15.76459      9.10169      1.01816         0.002003      0.001990     -0.000574
     15.75229      3.99631      8.24473         0.008290     -0.004617      0.006561
     22.81323     16.23342      8.23843         0.003092     -0.010731      0.004088
     14.01495     13.17522     12.55059        -0.010179      0.012970     -0.003860
     21.11857      9.17078      1.03673        -0.001528      0.018769      0.005847
     25.36326     11.60555      8.21490        -0.007988     -0.001357     -0.002855
     11.25142     11.53352      8.16730         0.000098     -0.001033     -0.005200
     18.42873      5.51176     12.55559         0.000871      0.001992     -0.003903
     18.43078     13.67271      1.02096         0.000826     -0.002488      0.001985
     23.03824      4.04169      7.30195         0.008242     -0.003779      0.012673
     15.00043     17.85677      7.26913         0.008626      0.012730      0.001804
     21.92042     12.64579     14.45228        -0.001934     -0.004169      0.011512
     13.91868      8.03721      1.38668        -0.006867     -0.005195     -0.003758
     18.44124     15.80470      1.38370        -0.003315      0.012341     -0.007007
     18.44143      6.56419     14.44494        -0.002690     -0.000708      0.011206
     26.25821      9.99470      7.08028         0.005797     -0.008667     -0.006169
     10.27089      9.96224      7.05580        -0.013617     -0.007066     -0.004628
     15.00481     12.78256     14.42895        -0.001883      0.010261      0.007592
     23.02825      8.21953      1.37869         0.011412      0.009121     -0.007916
     21.91250     17.84177      7.10858         0.004008      0.005846     -0.000455
     13.91082      3.98605      7.11310        -0.001696     -0.006988     -0.000193
     13.96051     17.28476      7.99120         0.000012     -0.003014      0.006623
     21.98943      3.46592      8.01464         0.008844     -0.017339      0.014989
     22.90093     13.21385     13.64546         0.005553      0.001921      0.004632
     14.90019      8.60420      0.58081        -0.003682     -0.001858     -0.009472
     14.88980      3.41601      7.92035         0.005439     -0.012720      0.007251
     22.89103     17.27063      7.91623         0.010784      0.003043      0.003117
     13.97293     13.27170     13.63498        -0.015902      0.017962      0.001823
     21.99019      8.69951      0.58580         0.002158      0.012941     -0.007665
     26.28805     11.13537      7.88303         0.004005      0.002476     -0.001688
     10.30264     11.09776      7.85685        -0.010906      0.002635     -0.001557
     18.43313      5.42874     13.64143        -0.000353     -0.006987      0.002673
     18.43400     14.66886      0.58085        -0.000352      0.000751     -0.007445
      6.84737      3.85568      6.11772        -0.001902      0.006210      0.003481
      5.73625      3.26560      6.92661         0.005441      0.010452      0.005708
     11.76105      6.77830      1.67830         0.003686     -0.001768     -0.000666
     12.81290      7.39683      0.80663        -0.004393     -0.005473      0.001329
      9.21435      2.35168      1.66583        -0.007155     -0.002753      0.000517
      9.22032      1.12785      0.79977        -0.003464      0.005449      0.005568
      9.07182      8.16702      5.78447        -0.001822     -0.001406     -0.002520
      9.04584      9.39761      6.65722        -0.002779     -0.008670     -0.007618
      6.83748      7.04128      1.61979        -0.008504      0.006787     -0.011030
      5.73193      7.60469      0.78507         0.006224      0.004553     -0.000866
     11.75529      3.84191      5.82513         0.010340     -0.004920      0.004496
     12.80598      3.22611      6.70047         0.000311     -0.002252     -0.000419
     30.16424     17.44079      9.17036         0.007560     -0.009488      0.004204
     31.26320     18.06051      8.37209         0.006003     -0.008108      0.005027
     25.06598     14.45604     13.36008        -0.007599     -0.001090      0.001056
     24.00882     13.85019     14.22607         0.001764      0.000885     -0.003212
     25.05631     17.41359      9.18748        -0.000248     -0.005966     -0.002881
     23.99870     18.02956      8.32642         0.007783     -0.008757      0.005332
     30.16556     14.45836     13.39614         0.007081      0.003803     -0.000136
     31.27142     13.89640     14.22781        -0.009303      0.015018     -0.002538
     27.55324     12.92288      9.13531        -0.010121     -0.012183     -0.009449
     27.51488     11.69828      8.27723        -0.005690      0.004692     -0.000320
     27.63373     18.88479     13.36270         0.000081      0.002717      0.002292
     27.64920     20.10551     14.22567        -0.000373     -0.002284     -0.000463
      9.17321      5.34539      3.78547         0.007660     -0.000108     -0.000132
     27.66987     15.89255     11.26246        -0.000697     -0.000363     -0.002141
      6.88657      5.13519      5.98230        -0.012545      0.007165     -0.016196
      7.68501      3.03591      5.62247         0.003021      0.020543      0.011981
     10.79231      6.19061      1.09395         0.007330     -0.004373      0.005625
     11.92602      6.88948      2.94059         0.002374     -0.002003     -0.005551
      9.20706      2.16360      2.92837        -0.008935      0.003163     -0.005792
      9.22103      3.48054      1.06993        -0.009448     -0.000271      0.005767
      7.97442      7.63155      5.41591         0.007287      0.002664     -0.006655
     10.24607      7.76151      5.48384        -0.007280     -0.002896      0.003718
      7.68662      6.30964      1.01667        -0.003791      0.014093     -0.004231
      6.86487      7.33459      2.87418        -0.007759     -0.007963     -0.007228
     10.78484      3.09592      5.46991         0.010397      0.002811     -0.003289
     11.92393      5.06755      5.50565         0.002808     -0.007892      0.003052
     30.28088     16.19532      9.46624        -0.007896     -0.003541      0.002721
     29.19344     18.19126      9.51963         0.008285     -0.003663      0.006952
     24.90678     14.36282     12.09509         0.002689     -0.001020      0.005512
     26.04727     15.01975     13.95208        -0.012001      0.001450     -0.007216
     26.03523     18.16007      9.53036        -0.003486     -0.008333     -0.001476
     24.90368     16.18696      9.51386         0.005418      0.000708     -0.004998
     30.24539     14.35408     12.11898         0.009872      0.005535      0.008209
     29.20230     15.02683     14.01714        -0.002065      0.002091     -0.012989
     26.43746     13.42446      9.49716        -0.004468     -0.012376      0.004309
     28.70958     13.38698      9.45632        -0.017864      0.004838     -0.005022
     27.62151     19.06657     12.09762         0.000990     -0.003688      0.009211
     27.63287     17.75296     13.95517        -0.001338      0.006919     -0.000613
      6.62530      4.83246      3.43894         0.023103     -0.011180     -0.013782
 -----------------------------------------------------------------------------------
    total drift:                               -0.012343      0.011991     -0.004554


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -743.04169794 eV

  energy  without entropy=     -743.04157674  energy(sigma->0) =     -743.04163734
 


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


    POTLOK:  cpu time    0.4779: real time    0.4789


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


 stress matrix after NEB project (eV)
     -3.28288     -0.93474     -1.54052
     -0.93474     -4.72271     -0.29010
     -1.54052     -0.29010     -4.23740
  FORCES: max atom, RMS     0.029132    0.012251
  FORCE total and by dimension    0.126725    0.023103
  Stress total and by dimension    7.595990    4.722707
 writing wavefunctions
     LOOP+:  cpu time  167.4511: real time  174.2362
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.422   0.456   9.897  10.775
    2        0.422   0.456   9.897  10.775
    3        0.431   0.479   9.903  10.813
    4        0.424   0.461   9.897  10.782
    5        0.422   0.458   9.897  10.777
    6        0.425   0.464   9.898  10.787
    7        0.406   0.608   6.142   7.156
    8        0.327   0.434   6.048   6.809
    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   0.689
   12        0.641   0.047   0.000   0.689
   13        0.641   0.047   0.000   0.689
   14        0.641   0.047   0.000   0.689
   15        0.641   0.047   0.000   0.688
   16        0.642   0.048   0.000   0.689
   17        0.641   0.047   0.000   0.689
   18        0.642   0.047   0.000   0.689
   19        0.641   0.047   0.000   0.688
   20        0.641   0.047   0.000   0.689
   21        0.642   0.047   0.000   0.689
   22        0.642   0.047   0.000   0.689
   23        0.642   0.047   0.000   0.689
   24        0.642   0.047   0.000   0.689
   25        0.642   0.047   0.000   0.689
   26        0.642   0.047   0.000   0.689
   27        0.642   0.047   0.000   0.689
   28        0.642   0.047   0.000   0.689
   29        0.642   0.047   0.000   0.689
   30        0.642   0.047   0.000   0.689
   31        0.642   0.047   0.000   0.689
   32        0.642   0.047   0.000   0.689
   33        0.871   1.767   0.000   2.638
   34        0.872   1.770   0.000   2.641
   35        0.872   1.769   0.000   2.641
   36        0.872   1.770   0.000   2.641
   37        0.872   1.769   0.000   2.641
   38        0.872   1.769   0.000   2.641
   39        0.870   1.766   0.000   2.636
   40        0.872   1.769   0.000   2.641
   41        0.871   1.767   0.000   2.639
   42        0.871   1.768   0.000   2.639
   43        0.872   1.769   0.000   2.641
   44        0.872   1.770   0.000   2.641
   45        0.872   1.770   0.000   2.642
   46        0.870   1.766   0.000   2.637
   47        0.872   1.769   0.000   2.641
   48        0.872   1.769   0.000   2.641
   49        0.871   1.768   0.000   2.640
   50        0.871   1.768   0.000   2.640
   51        0.870   1.768   0.000   2.638
   52        0.871   1.767   0.000   2.638
   53        0.870   1.764   0.000   2.634
   54        0.872   1.769   0.000   2.641
   55        0.871   1.769   0.000   2.640
   56        0.871   1.769   0.000   2.640
   57        0.862   1.688   0.000   2.551
   58        0.867   1.767   0.000   2.634
   59        0.862   1.692   0.000   2.554
   60        0.867   1.768   0.000   2.635
   61        0.862   1.691   0.000   2.552
   62        0.867   1.768   0.000   2.635
   63        0.859   1.686   0.000   2.545
   64        0.866   1.759   0.000   2.625
   65        0.862   1.687   0.000   2.549
   66        0.866   1.767   0.000   2.634
   67        0.862   1.692   0.000   2.554
   68        0.867   1.768   0.000   2.635
   69        0.861   1.686   0.000   2.548
   70        0.866   1.771   0.000   2.636
   71        0.862   1.689   0.000   2.551
   72        0.866   1.772   0.000   2.638
   73        0.862   1.688   0.000   2.550
   74        0.866   1.770   0.000   2.636
   75        0.859   1.688   0.000   2.547
   76        0.865   1.768   0.000   2.633
   77        0.861   1.683   0.000   2.544
   78        0.865   1.770   0.000   2.634
   79        0.862   1.689   0.000   2.552
   80        0.866   1.772   0.000   2.638
   81        1.552   3.463   0.000   5.015
   82        1.549   3.465   0.000   5.014
   83        1.572   3.550   0.000   5.122
   84        1.569   3.571   0.000   5.141
   85        1.567   3.574   0.000   5.141
   86        1.567   3.574   0.000   5.141
   87        1.567   3.575   0.000   5.141
   88        1.567   3.575   0.000   5.141
   89        1.568   3.567   0.000   5.135
   90        1.566   3.582   0.000   5.148
   91        1.569   3.573   0.000   5.141
   92        1.572   3.549   0.000   5.121
   93        1.567   3.574   0.000   5.142
   94        1.567   3.574   0.000   5.141
   95        1.565   3.574   0.000   5.140
   96        1.567   3.573   0.000   5.140
   97        1.566   3.576   0.000   5.142
   98        1.566   3.577   0.000   5.143
   99        1.566   3.575   0.000   5.141
  100        1.566   3.574   0.000   5.140
  101        1.565   3.574   0.000   5.138
  102        1.567   3.572   0.000   5.139
  103        1.567   3.573   0.000   5.140
  104        1.566   3.570   0.000   5.136
  105        1.566   3.575   0.000   5.142
  106        1.566   3.576   0.000   5.142
  107        1.600   3.286   0.000   4.886
--------------------------------------------------
tot        102.633 184.810  71.579 359.021
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.001   0.001   0.005   0.007
    2        0.001   0.001   0.005   0.007
    3        0.000   0.001   0.004   0.005
    4        0.000   0.002   0.005   0.007
    5        0.000   0.002   0.005   0.007
    6        0.001   0.002   0.005   0.008
    7        0.012   0.022   2.807   2.841
    8        0.017   0.058   3.540   3.615
    9        0.000   0.000   0.000   0.000
   10        0.000  -0.000   0.000   0.000
   11        0.000   0.000   0.000   0.000
   12        0.000   0.000   0.000   0.000
   13        0.000   0.000   0.000   0.000
   14        0.000   0.000   0.000   0.000
   15        0.000   0.000   0.000   0.000
   16       -0.000   0.000   0.000  -0.000
   17        0.000  -0.000   0.000   0.000
   18        0.000   0.000   0.000   0.000
   19        0.000   0.000   0.000   0.000
   20        0.000   0.000   0.000   0.000
   21        0.000   0.000   0.000   0.000
   22        0.000   0.000   0.000   0.000
   23        0.000   0.000   0.000   0.000
   24        0.000   0.000   0.000   0.000
   25        0.000   0.000   0.000   0.000
   26        0.000   0.000   0.000   0.000
   27        0.000   0.000   0.000   0.000
   28        0.000  -0.000   0.000   0.000
   29       -0.000   0.000   0.000   0.000
   30       -0.000   0.000   0.000  -0.000
   31        0.000   0.000   0.000   0.000
   32        0.000   0.000   0.000   0.000
   33        0.000   0.000   0.000   0.000
   34        0.000  -0.000   0.000  -0.000
   35       -0.000   0.000   0.000  -0.000
   36       -0.000   0.000   0.000   0.000
   37       -0.000   0.000   0.000   0.000
   38       -0.000   0.000   0.000   0.000
   39        0.000   0.001   0.000   0.001
   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   0.000   0.000  -0.000
   44       -0.000   0.000   0.000   0.000
   45        0.000   0.001   0.000   0.001
   46        0.000   0.001   0.000   0.001
   47        0.000   0.000   0.000   0.000
   48        0.000   0.000   0.000   0.000
   49        0.000   0.000   0.000   0.000
   50        0.000   0.000   0.000   0.000
   51        0.000  -0.001   0.000  -0.001
   52        0.000  -0.002   0.000  -0.002
   53        0.000   0.001   0.000   0.001
   54        0.000   0.001   0.000   0.001
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.000   0.000   0.000
   58        0.001   0.002   0.000   0.002
   59       -0.000  -0.000   0.000  -0.000
   60        0.000   0.000   0.000   0.000
   61       -0.000  -0.000   0.000  -0.000
   62        0.000   0.001   0.000   0.001
   63        0.001   0.003   0.000   0.004
   64       -0.000  -0.000   0.000  -0.001
   65        0.000  -0.002   0.000  -0.001
   66        0.000  -0.001   0.000  -0.000
   67       -0.000  -0.000   0.000  -0.000
   68        0.000   0.000   0.000   0.000
   69        0.001   0.003   0.000   0.004
   70        0.001   0.002   0.000   0.003
   71       -0.000  -0.000   0.000  -0.000
   72        0.000   0.000   0.000   0.000
   73       -0.000  -0.000   0.000  -0.000
   74        0.000   0.000   0.000   0.000
   75        0.001  -0.005   0.000  -0.005
   76        0.001   0.003   0.000   0.004
   77        0.001   0.005   0.000   0.006
   78        0.001   0.003   0.000   0.003
   79       -0.000  -0.000   0.000  -0.000
   80        0.000   0.000   0.000   0.000
   81        0.009   0.099   0.000   0.108
   82        0.006   0.105   0.000   0.111
   83        0.004   0.033   0.000   0.036
   84        0.000   0.009   0.000   0.009
   85        0.000   0.002   0.000   0.002
   86        0.000   0.002   0.000   0.002
   87        0.000   0.003   0.000   0.004
   88        0.000   0.003   0.000   0.003
   89        0.001   0.000   0.000   0.001
   90        0.000   0.005   0.000   0.005
   91        0.000   0.006   0.000   0.006
   92        0.004   0.034   0.000   0.038
   93        0.000   0.002   0.000   0.002
   94        0.000   0.002   0.000   0.002
   95        0.005   0.056   0.000   0.061
   96        0.000   0.006   0.000   0.006
   97        0.000   0.001   0.000   0.001
   98        0.000   0.001   0.000   0.002
   99        0.000   0.002   0.000   0.002
  100        0.000   0.002   0.000   0.002
  101        0.006   0.070   0.000   0.076
  102        0.000   0.000   0.000   0.000
  103        0.000   0.006   0.000   0.007
  104        0.004   0.054   0.000   0.058
  105        0.000   0.001   0.000   0.001
  106        0.000   0.001   0.000   0.001
  107        0.006   0.432   0.000   0.438
--------------------------------------------------
tot          0.086   1.047   6.374   7.507
 

 total amount of memory used by VASP MPI-rank0   239182. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      22831. kBytes
   fftplans  :      11435. kBytes
   grid      :      34043. kBytes
   one-center:        155. kBytes
   wavefun   :     140718. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      456.069
                            User time (sec):      240.540
                          System time (sec):      215.529
                         Elapsed time (sec):      470.323
  
                   Maximum memory used (kb):      435584.
                   Average memory used (kb):           0.
  
                          Minor page faults:        69001
                          Major page faults:            0
                 Voluntary context switches:        13254
