 vasp.5.4.1 05Feb16 (build Feb 21 2018 19:02:46) complex                        
  
 executed on             LinuxIFC date 2018.06.25  23:22:23
 running on  108 total cores
 distrk:  each k-point on  108 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  18 cores,    6 groups


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


 INCAR:
 POTCAR:    PAW_PBE Mn_pv 02Aug2007               
 POTCAR:    PAW_PBE Zn 06Sep2000                  
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Mn_pv 02Aug2007               
   VRHFIN =Mn: 3p4s3d                                                           
   LEXCH  = PE                                                                  
   EATOM  =  2025.2664 eV,  148.8529 Ry                                         
                                                                                
   TITEL  = PAW_PBE Mn_pv 02Aug2007                                             
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.080    partial core radius                                     
   POMASS =   54.938; ZVAL   =   13.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.500; RWIGS  =    1.323    wigner-seitz radius (au A)           
   ENMAX  =  269.864; ENMIN  =  202.398 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  569.085                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.343    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.338    radius for radial grids                                 
   RDEPT  =    1.798    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    8 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -6424.8287   2.0000                                         
     2  0  0.50      -739.1154   2.0000                                         
     2  1  1.50      -625.3949   6.0000                                         
     3  0  0.50       -81.6100   2.0000                                         
     3  1  1.50       -50.4667   6.0000                                         
     3  2  2.50        -3.3745   6.0000                                         
     4  0  0.50        -4.1331   1.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     1    -50.4666628     23  2.000                                             
     1     -1.3605826     23  2.000                                             
     2     -3.3744729     23  2.300                                             
     2     -4.7350555     23  2.300                                             
     0     -4.1331431     23  2.300                                             
     0      7.6656591     23  2.300                                             
     3      9.5240782     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=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  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
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE Zn 06Sep2000                  
   VRHFIN =Zn: d10 p2                                                           
   LEXCH  = PE                                                                  
   EATOM  =  1748.8345 eV,  128.5357 Ry                                         
                                                                                
   TITEL  = PAW_PBE Zn 06Sep2000                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   65.390; ZVAL   =   12.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.400; RWIGS  =    1.270    wigner-seitz radius (au A)           
   ENMAX  =  276.723; ENMIN  =  207.542 eV                                      
   RCLOC  =    1.828    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  575.892                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.347    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.324    radius for radial grids                                 
   RDEPT  =    1.788    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -9524.6913   2.0000                                         
     2  0  0.50     -1158.1882   2.0000                                         
     2  1  1.50     -1003.8506   6.0000                                         
     3  0  0.50      -129.2194   2.0000                                         
     3  1  1.50       -83.3890   6.0000                                         
     3  2  2.50       -10.1410  10.0000                                         
     4  0  0.50        -5.9785   2.0000                                         
     4  1  0.50        -4.0817   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2    -10.1410010     23  2.300                                             
     2    -11.5015836     23  2.300                                             
     0     -5.9785163     23  2.300                                             
     0      1.1858015     23  2.300                                             
     1     -2.7211652     23  2.300                                             
     1     13.2444212     23  2.300                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  644.873                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508458     23  1.200                                             
     0     -8.2022199     23  1.200                                             
     1     -5.2854383     23  1.500                                             
     1     34.0145650     23  1.500                                             
     2     -5.4423304      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE O 08Apr2002                   
   VRHFIN =O: s2p4                                                              
   LEXCH  = PE                                                                  
   EATOM  =   432.3788 eV,   31.7789 Ry                                         
                                                                                
   TITEL  = PAW_PBE O 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.520    outmost cutoff radius                                   
   RWIGS  =    1.550; RWIGS  =    0.820    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  605.392                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.553    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.550    radius for radial grids                                 
   RDEPT  =    1.329    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -514.6923   2.0000                                         
     2  0  0.50       -23.9615   2.0000                                         
     2  1  0.50        -9.0305   4.0000                                         
     3  2  1.50        -9.5241   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -23.9615318     23  1.200                                             
     0     -9.5240782     23  1.200                                             
     1     -9.0304911     23  1.520                                             
     1      8.1634956     23  1.520                                             
     2     -9.5240782      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 

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

  PAW_PBE Mn_pv 02Aug2007               :
 energy of atom  1       EATOM=-2025.2664
 kinetic energy error for atom=    0.0058 (will be added to EATOM!!)
  PAW_PBE Zn 06Sep2000                  :
 energy of atom  2       EATOM=-1748.8345
 kinetic energy error for atom=    0.0029 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0014 (will be added to EATOM!!)
  PAW_PBE C 08Apr2002                   :
 energy of atom  4       EATOM= -147.1560
 kinetic energy error for atom=    0.0071 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  5       EATOM= -432.3788
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)
 
 
 POSCAR: Mn Zn  H  C  O                          
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

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

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


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


 ion  position               nearest neighbor table
   1  0.114  0.287  0.287- 107 1.63  81 1.91  92 2.01  83 2.01  89 2.05
   2  0.888  0.704  0.704-  95 2.02 101 2.02 104 2.03  82 2.05
   3  0.293  0.120  0.293-  84 1.95  87 1.96  93 1.97  81 2.02
   4  0.293  0.293  0.120-  91 1.95  88 1.96  85 1.97  81 2.02
   5  0.291  0.294  0.294-  90 1.94  86 1.97  94 1.97  81 2.01
   6  0.707  0.881  0.706- 105 1.98  82 1.98  99 1.98  96 1.99
   7  0.706  0.707  0.707-  82 1.98 100 1.98  97 1.98 103 1.98
   8  0.707  0.706  0.881- 106 1.98  82 1.98  98 1.98 102 1.99
   9  0.936  0.168  0.476-  33 1.09
  10  0.165  0.932  0.461-  34 1.09
  11  0.451  0.453  0.933-  35 1.09
  12  0.453  0.451  0.165-  36 1.09
  13  0.455  0.932  0.164-  37 1.09
  14  0.455  0.164  0.932-  38 1.09
  15  0.926  0.451  0.451-  39 1.09
  16  0.161  0.449  0.449-  40 1.09
  17  0.165  0.461  0.932-  41 1.09
  18  0.936  0.476  0.168-  42 1.09
  19  0.451  0.933  0.453-  43 1.09
  20  0.453  0.165  0.451-  44 1.09
  21  0.065  0.841  0.549-  45 1.09
  22  0.836  0.077  0.562-  46 1.09
  23  0.546  0.549  0.837-  47 1.09
  24  0.548  0.547  0.069-  48 1.09
  25  0.548  0.069  0.547-  49 1.09
  26  0.546  0.837  0.549-  50 1.09
  27  0.065  0.549  0.841-  51 1.09
  28  0.836  0.562  0.077-  52 1.09
  29  0.831  0.547  0.546-  53 1.09
  30  0.066  0.545  0.545-  54 1.09
  31  0.549  0.068  0.836-  55 1.09
  32  0.549  0.837  0.068-  56 1.09
  33  0.964  0.097  0.492-   9 1.09  46 1.40  58 1.40
  34  0.093  0.963  0.484-  10 1.09  45 1.39  58 1.41
  35  0.472  0.474  0.962-  11 1.09  47 1.39  60 1.40
  36  0.473  0.472  0.093-  12 1.09  48 1.39  60 1.40
  37  0.476  0.962  0.092-  13 1.09  56 1.39  62 1.40
  38  0.476  0.092  0.961-  14 1.09  55 1.39  62 1.40
  39  0.956  0.472  0.471-  15 1.09  53 1.40  64 1.40
  40  0.089  0.471  0.471-  16 1.09  54 1.39  64 1.41
  41  0.093  0.484  0.963-  17 1.09  51 1.39  66 1.41
  42  0.964  0.492  0.097-  18 1.09  52 1.40  66 1.40
  43  0.472  0.962  0.474-  19 1.09  50 1.39  68 1.40
  44  0.473  0.093  0.472-  20 1.09  49 1.39  68 1.40
  45  0.037  0.913  0.533-  21 1.09  34 1.39  70 1.40
  46  0.908  0.046  0.540-  22 1.09  33 1.40  70 1.41
  47  0.525  0.527  0.909-  23 1.09  35 1.39  72 1.40
  48  0.526  0.526  0.040-  24 1.09  36 1.39  72 1.40
  49  0.527  0.040  0.526-  25 1.09  44 1.39  74 1.40
  50  0.525  0.909  0.527-  26 1.09  43 1.39  74 1.40
  51  0.037  0.533  0.913-  27 1.09  41 1.39  76 1.40
  52  0.908  0.540  0.046-  28 1.09  42 1.40  76 1.41
  53  0.903  0.525  0.525-  29 1.09  39 1.40  78 1.41
  54  0.036  0.524  0.524-  30 1.09  40 1.39  78 1.40
  55  0.528  0.039  0.908-  31 1.09  38 1.39  80 1.40
  56  0.528  0.908  0.039-  32 1.09  37 1.39  80 1.40
  57  0.119  0.108  0.407-  84 1.28  83 1.28  58 1.50
  58  0.057  0.056  0.463-  33 1.40  34 1.41  57 1.50
  59  0.389  0.388  0.112-  85 1.28  86 1.28  60 1.50
  60  0.446  0.446  0.055-  36 1.40  35 1.40  59 1.50
  61  0.393  0.111  0.111-  87 1.28  88 1.28  62 1.50
  62  0.450  0.054  0.054-  38 1.40  37 1.40  61 1.50
  63  0.109  0.386  0.386-  89 1.27  90 1.28  64 1.51
  64  0.050  0.444  0.444-  39 1.40  40 1.41  63 1.51
  65  0.119  0.407  0.108-  91 1.28  92 1.28  66 1.50
  66  0.057  0.463  0.056-  42 1.40  41 1.41  65 1.50
  67  0.389  0.112  0.388-  93 1.28  94 1.28  68 1.50
  68  0.446  0.055  0.446-  44 1.40  43 1.40  67 1.50
  69  0.885  0.898  0.613-  96 1.28  95 1.28  70 1.50
  70  0.944  0.954  0.561-  45 1.40  46 1.41  69 1.50
  71  0.611  0.611  0.890-  97 1.28  98 1.28  72 1.50
  72  0.553  0.554  0.947-  48 1.40  47 1.40  71 1.50
  73  0.611  0.890  0.611- 100 1.28  99 1.28  74 1.50
  74  0.553  0.947  0.554-  49 1.40  50 1.40  73 1.50
  75  0.885  0.613  0.898- 102 1.28 101 1.28  76 1.50
  76  0.944  0.561  0.954-  51 1.40  52 1.41  75 1.50
  77  0.885  0.609  0.609- 103 1.28 104 1.28  78 1.50
  78  0.942  0.552  0.552-  54 1.40  53 1.41  77 1.50
  79  0.611  0.889  0.889- 105 1.28 106 1.28  80 1.50
  80  0.555  0.947  0.947-  56 1.40  55 1.40  79 1.50
  81  0.240  0.253  0.253-   1 1.91   5 2.01   4 2.02   3 2.02
  82  0.752  0.750  0.750-   7 1.98   8 1.98   6 1.98   2 2.05
  83  0.090  0.189  0.403-  57 1.28   1 2.01
  84  0.198  0.068  0.365-  57 1.28   3 1.95
  85  0.367  0.366  0.073-  59 1.28   4 1.97
  86  0.367  0.364  0.196-  59 1.28   5 1.97
  87  0.371  0.072  0.195-  61 1.28   3 1.96
  88  0.371  0.195  0.072-  61 1.28   4 1.96
  89  0.074  0.362  0.362-  63 1.27   1 2.05
  90  0.193  0.366  0.366-  63 1.28   5 1.94
  91  0.198  0.365  0.068-  65 1.28   4 1.95
  92  0.090  0.403  0.189-  65 1.28   1 2.01
  93  0.367  0.073  0.366-  67 1.28   3 1.97
  94  0.367  0.196  0.364-  67 1.28   5 1.97
  95  0.924  0.814  0.633-  69 1.28   2 2.02
  96  0.801  0.937  0.635-  69 1.28   6 1.99
  97  0.632  0.634  0.806-  71 1.28   7 1.98
  98  0.634  0.632  0.929-  71 1.28   8 1.98
  99  0.634  0.929  0.632-  73 1.28   6 1.98
 100  0.632  0.806  0.634-  73 1.28   7 1.98
 101  0.924  0.633  0.814-  75 1.28   2 2.02
 102  0.801  0.635  0.937-  75 1.28   8 1.99
 103  0.801  0.632  0.632-  77 1.28   7 1.98
 104  0.925  0.631  0.631-  77 1.28   2 2.03
 105  0.632  0.928  0.806-  79 1.28   6 1.98
 106  0.632  0.806  0.928-  79 1.28   8 1.98
 107  0.083  0.249  0.249-   1 1.63
 

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
  0.013572  0.007695  0.005460      2.000000
 -0.013572  0.023509  0.016680      2.000000
  0.013572 -0.023509  0.016379      2.000000
 -0.013572 -0.007695  0.027599      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      4   k-points in BZ     NKDIM =      4   number of bands    NBANDS=    300
   number of dos      NEDOS =    301   number of ions     NIONS =    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=  18848
   dimension x,y,z NGX =   140 NGY =  140 NGZ =  140
   dimension x,y,z NGXF=   280 NGYF=  280 NGZF=  280
   support grid    NGXF=   280 NGYF=  280 NGZF=  280
   ions per type =               2   6  24  48  27
 NGX,Y,Z   is equivalent  to a cutoff of  12.64, 12.55, 12.55 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.27, 25.10, 25.10 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   137 NGY =  138 NGZ =  138
 SYSTEM =  unknown system                          
 POSCAR =  Mn Zn  H  C  O                          

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      0    charge: 1-file 2-atom 10-const
   ISPIN  =      2    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  520.0 eV  38.22 Ry    6.18 a.u.  34.25 34.48 34.48*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=  -0.775E-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 =  54.94 65.39  1.00 12.01 16.00
  Ionic Valenz
   ZVAL   =  13.00 12.00  1.00  4.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00  1.00
   NELECT =     476.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

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

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

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

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      41.72       281.55
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.776300  1.466995  8.199447  0.602642
  Thomas-Fermi vector in A             =   1.878749
 
 Write flags
   LWAVE  =      T    write WAVECAR
   LCHARG =      T    write CHGCAR
   LVTOT  =      F    write LOCPOT, total local potential
   LVHAR  =      F    write LOCPOT, Hartree potential only
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =     11    0 simple, 1 ext, 2 COOP (PROOUT)


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    PE    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =    0.100 relaxation time in fs

 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field



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


 Static calculation
 charge density and potential will be updated during run
 spin polarized calculation
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 preconditioned conjugated gradient                                        
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           62
 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 :     4464.18
      direct lattice vectors                 reciprocal lattice vectors
    18.420200000  0.000000000  0.000000000     0.054288227 -0.031627207 -0.022439903
     9.335173132 16.023861883  0.000000000     0.000000000  0.062406928 -0.021839476
     9.335173132  5.292852985 15.124478732     0.000000000  0.000000000  0.066117981

  length of vectors
    18.420200000 18.544800000 18.544800000     0.066716123  0.066117981  0.066117981


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     4464.18
      direct lattice vectors                 reciprocal lattice vectors
    18.420200000  0.000000000  0.000000000     0.054288227 -0.031627207 -0.022439903
     9.335173132 16.023861883  0.000000000     0.000000000  0.062406928 -0.021839476
     9.335173132  5.292852985 15.124478732     0.000000000  0.000000000  0.066117981

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.01357206  0.00769493  0.00545965       0.250
  -0.01357206  0.02350853  0.01667960       0.250
   0.01357206 -0.02350853  0.01637939       0.250
  -0.01357206 -0.00769493  0.02759934       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) 
   0.11357655  0.28738171  0.28739040
   0.88832312  0.70402339  0.70406195
   0.29316276  0.11966707  0.29327688
   0.29314512  0.29328738  0.11968280
   0.29090215  0.29361573  0.29363789
   0.70745544  0.88076924  0.70612682
   0.70634288  0.70711083  0.70712784
   0.70742877  0.70612743  0.88078804
   0.93615285  0.16832246  0.47554961
   0.16509344  0.93227608  0.46072067
   0.45071736  0.45276305  0.93287446
   0.45252140  0.45062387  0.16475146
   0.45520531  0.93232348  0.16401689
   0.45519825  0.16406037  0.93228535
   0.92611197  0.45076640  0.45063437
   0.16103213  0.44893223  0.44919102
   0.16505040  0.46071036  0.93231775
   0.93612105  0.47552062  0.16837671
   0.45072750  0.93284083  0.45277990
   0.45264018  0.16472655  0.45051404
   0.06501010  0.84131262  0.54948869
   0.83577250  0.07740568  0.56176548
   0.54609075  0.54904537  0.83720307
   0.54806438  0.54679988  0.06897494
   0.54818067  0.06896388  0.54668859
   0.54609931  0.83718110  0.54906223
   0.06495237  0.54945954  0.84136784
   0.83573227  0.56172472  0.07747441
   0.83063805  0.54664706  0.54647900
   0.06575911  0.54456287  0.54479497
   0.54901777  0.06811487  0.83646321
   0.54901840  0.83650176  0.06807507
   0.96389481  0.09663756  0.49237399
   0.09293773  0.96342664  0.48411784
   0.47226695  0.47367299  0.96218986
   0.47330748  0.47244609  0.09297048
   0.47608641  0.96151521  0.09224384
   0.47608487  0.09228656  0.96147446
   0.95629126  0.47153052  0.47147542
   0.08859560  0.47056714  0.47073424
   0.09289370  0.48410230  0.96347122
   0.96385900  0.49234670  0.09669160
   0.47230438  0.96216034  0.47365864
   0.47340264  0.09294576  0.47236339
   0.03729629  0.91291157  0.53302465
   0.90802506  0.04599157  0.54030358
   0.52529986  0.52720693  0.90898405
   0.52640536  0.52594253  0.03971575
   0.52650027  0.03969766  0.52586011
   0.52533598  0.90896176  0.52719437
   0.03724543  0.53299763  0.91296502
   0.90798400  0.54027078  0.04605184
   0.90311831  0.52491706  0.52484387
   0.03554903  0.52382384  0.52397244
   0.52814204  0.03900932  0.90824552
   0.52814217  0.90828425  0.03896928
   0.11862202  0.10842772  0.40703552
   0.05688573  0.05577059  0.46347779
   0.38893633  0.38775487  0.11192253
   0.44582436  0.44571204  0.05470998
   0.39272141  0.11132863  0.11129640
   0.44952744  0.05398331  0.05394235
   0.10896147  0.38617585  0.38623810
   0.04963983  0.44377306  0.44383282
   0.11860019  0.40703618  0.10845729
   0.05684940  0.46346174  0.05581548
   0.38898834  0.11189229  0.38771783
   0.44589027  0.05468042  0.44566296
   0.88538738  0.89771582  0.61347172
   0.94419607  0.95361032  0.56135885
   0.61062967  0.61122442  0.88969678
   0.55297342  0.55378216  0.94722471
   0.61066779  0.88968258  0.61120520
   0.55303355  0.94720747  0.55374074
   0.88533230  0.61343140  0.89778235
   0.94414573  0.56132380  0.95367188
   0.88533483  0.60909317  0.60912050
   0.94214779  0.55163844  0.55167257
   0.61071017  0.88909028  0.88905742
   0.55454401  0.94655973  0.94652122
   0.23997140  0.25285775  0.25287351
   0.75172371  0.74980903  0.74982882
   0.09037848  0.18893975  0.40289719
   0.19803284  0.06823103  0.36536730
   0.36669979  0.36573240  0.07262333
   0.36697197  0.36437800  0.19563121
   0.37060413  0.07243455  0.19490787
   0.37060061  0.19494247  0.07241440
   0.07377468  0.36179702  0.36182272
   0.19290965  0.36576104  0.36585856
   0.19801113  0.36538016  0.06825029
   0.09036934  0.40290066  0.18896717
   0.36673046  0.07259429  0.36571376
   0.36703174  0.19560000  0.36433520
   0.92374401  0.81383990  0.63340166
   0.80096837  0.93715599  0.63474121
   0.63179234  0.63444004  0.80613621
   0.63409324  0.63225740  0.92879300
   0.63415270  0.92877771  0.63221749
   0.63179147  0.80612311  0.63446021
   0.92369274  0.63333020  0.81390970
   0.80091140  0.63472824  0.93721709
   0.80068569  0.63240032  0.63239138
   0.92510116  0.63107696  0.63113977
   0.63241875  0.92831093  0.80551338
   0.63239654  0.80554675  0.92828389
   0.08339724  0.24885095  0.24883304
 
 position of ions in cartesian coordinates  (Angst):
   7.45770000  6.12608000  4.34663000
  29.50781000 15.00767000 10.64857000
   9.25502000  3.46980000  4.43566000
   9.25494000  5.33306000  1.81014000
  10.84059000  6.25904000  4.44112000
  27.84542000 17.85075000 10.67980000
  26.21314000 15.07337000 10.69494000
  27.84511000 15.97677000 13.32146000
  23.25478000  5.21419000  7.19244000
  16.04492000 17.37719000  6.96816000
  21.23747000 12.19258000 14.10924000
  14.08017000  8.09274000  2.49178000
  18.61950000 15.80754000  2.48067000
  18.61942000  7.56333000 14.10033000
  25.47390000  9.60816000  6.81561000
  11.35038000  9.57113000  6.79378000
  16.04442000 12.31698000 14.10082000
  23.25443000  8.51087000  2.54661000
  21.23750000 17.34421000  6.84806000
  14.08110000  5.02406000  6.81379000
  14.18087000 16.38944000  8.31073000
  21.36187000  4.21368000  8.49641000
  22.99997000 13.22902000 12.66226000
  15.84382000  9.12692000  1.04321000
  15.84482000  3.99861000  8.26838000
  23.00008000 16.32098000  8.30428000
  14.18005000 13.25770000 12.72525000
  21.36139000  9.41106000  1.17176000
  25.50504000 11.65183000  8.26521000
  11.38064000 11.60952000  8.23974000
  18.55741000  5.51874000 12.65107000
  18.55741000 13.76430000  1.02960000
  23.25366000  4.15457000  7.44690000
  15.22501000 18.00018000  7.32203000
  22.10328000 12.68280000 14.55262000
  13.99668000  8.06249000  1.40613000
  18.60663000 15.89542000  1.39514000
  18.60662000  6.56773000 14.54180000
  26.41820000 10.05119000  7.13082000
  10.41916000 10.03183000  7.11961000
  15.22447000 12.85670000 14.57200000
  23.25325000  8.40107000  1.46241000
  22.10356000 17.92453000  7.16384000
  13.99743000  3.98950000  7.14425000
  14.18507000 17.44959000  8.06172000
  22.19917000  3.59671000  8.17181000
  23.08322000 13.25901000 13.74791000
  14.97701000  8.63784000  0.60068000
  14.97782000  3.41941000  7.95336000
  23.08356000 17.35544000  7.97354000
  14.18438000 13.37287000 13.80812000
  22.19867000  8.90097000  0.69651000
  26.43532000 11.18912000  7.93799000
  10.43618000 11.16699000  7.92481000
  18.57127000  5.43229000 13.73674000
  18.57126000 14.76048000  0.58939000
   6.99698000  3.89181000  6.15620000
   5.89512000  3.34678000  7.00986000
  11.82886000  6.80572000  1.69277000
  12.88370000  7.43160000  0.82746000
   9.31225000  2.37299000  1.68330000
   9.28789000  1.15053000  0.81585000
   9.21771000  8.23233000  5.84165000
   9.20033000  9.46010000  6.71274000
   6.99686000  7.09634000  1.64036000
   5.89472000  7.72187000  0.84418000
  11.82919000  3.84508000  5.86403000
  12.88418000  3.23502000  6.74042000
  30.41621000 17.63189000  9.27844000
  31.53478000 18.25171000  8.49026000
  25.25928000 14.50321000 13.45620000
  24.19804000 13.88725000 14.32628000
  25.25967000 17.49117000  9.24416000
  24.19860000 18.10879000  8.37504000
  30.41544000 14.58137000 13.57849000
  31.53410000 14.04222000 14.42379000
  27.68028000 12.98401000  9.21263000
  27.65415000 11.75930000  8.34376000
  27.84872000 18.95231000 13.44653000
  27.88705000 20.17734000 14.31564000
   9.14141000  5.39018000  3.82458000
  27.84628000 15.98357000 11.34077000
   7.18969000  5.16002000  6.09361000
   7.69552000  3.02716000  5.52599000
  10.84681000  6.24483000  1.09839000
  11.98748000  6.87419000  2.95882000
   9.32229000  2.19230000  2.94788000
   9.32236000  3.50701000  1.09523000
   8.11406000  7.71246000  5.47238000
  10.38323000  7.79734000  5.53342000
   7.69542000  6.21604000  1.03225000
   7.18981000  7.45620000  2.85803000
  10.84693000  3.09891000  5.53123000
  11.98789000  5.06264000  5.51038000
  30.52580000 16.39336000  9.57987000
  29.42793000 18.37645000  9.60013000
  25.08577000 14.43294000 12.19239000
  26.25280000 15.04717000 14.04751000
  26.25338000 18.22884000  9.56196000
  25.08582000 16.27531000  9.59588000
  30.52484000 14.45630000 12.30996000
  29.42733000 15.13135000 14.17492000
  26.55584000 13.48065000  9.56459000
  28.82356000 13.45282000  9.54566000
  27.83483000 19.13859000 12.18297000
  27.83448000 17.82124000 14.03981000
   6.18216000  5.30459000  3.76347000
 


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


 k-point  1 :   0.2500 0.2500 0.2500  plane waves:  120196
 k-point  2 :  -0.2500 0.2500 0.2500  plane waves:  120193
 k-point  3 :   0.2500-0.2500 0.2500  plane waves:  120173
 k-point  4 :  -0.2500-0.2500 0.2500  plane waves:  120173

 maximum and minimum number of plane-waves per node :      6723     6640

 maximum number of plane-waves:    120196
 maximum index in each direction: 
   IXMAX=   34   IYMAX=   34   IZMAX=   34
   IXMIN=  -34   IYMIN=  -34   IZMIN=  -34

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

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


 total amount of memory used by VASP on root node   240497. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      30803. kBytes
   fftplans  :      12375. kBytes
   grid      :      37188. kBytes
   one-center:        186. kBytes
   wavefun   :     129945. kBytes
 
     INWAV:  cpu time   14.6289: real time   14.6467
 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          402 (set IRDMAX)


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


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

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0120: real time    0.0121


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


    POTLOK:  cpu time    0.6600: real time    0.6611
    SETDIJ:  cpu time    0.0200: real time    0.0182
    TRIAL :  cpu time   21.8934: real time   21.9292
    CORREC:  cpu time    7.2565: real time    7.2599
    CHARGE:  cpu time    2.1841: real time    2.1857
    --------------------------------------------
      LOOP:  cpu time   32.0820: real time   32.1219

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7410837E+03  (-0.6097513E-06)
 number of electron     475.9999982 magnetization       7.9999998
 augmentation part       85.6251701 magnetization       5.1320229

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       282.17936164
  Ewald energy   TEWEN  =     34037.34062030
  -Hartree energ DENC   =    -63374.20308558
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1969.63953999
  PAW double counting   =     46655.68904302   -47923.03097296
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5968.70879980
  atomic energy  EATOM  =     33580.01062504
  ---------------------------------------------------
  free energy    TOTEN  =      -741.08366835 eV

  energy without entropy =     -741.08366835  energy(sigma->0) =     -741.08366835


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




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


    POTLOK:  cpu time    0.6440: real time    0.6443
    SETDIJ:  cpu time    0.0160: real time    0.0171
    TRIAL :  cpu time   21.5613: real time   21.5807
    CORREC:  cpu time    7.3165: real time    7.3225
    CHARGE:  cpu time    2.1801: real time    2.1817
    --------------------------------------------
      LOOP:  cpu time   31.7260: real time   31.7651

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6062110E-06  (-0.4026688E-06)
 number of electron     475.9999982 magnetization       7.9999998
 augmentation part       85.6251858 magnetization       5.1320251

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       282.17936164
  Ewald energy   TEWEN  =     34037.34062030
  -Hartree energ DENC   =    -63374.18183241
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1969.63916957
  PAW double counting   =     46655.67708212   -47923.01773985
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5968.73095536
  atomic energy  EATOM  =     33580.01062504
  ---------------------------------------------------
  free energy    TOTEN  =      -741.08366896 eV

  energy without entropy =     -741.08366896  energy(sigma->0) =     -741.08366896


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


  average scaling for gradient   0.9995


 average (electrostatic) potential at core
  the test charge radii are     0.9577  0.9521  0.5201  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -79.3159       2 -77.3652       3 -41.9665       4 -41.9664       5 -41.9517
       6 -41.7438       7 -41.7469       8 -41.7437       9 -40.9516      10 -40.9271
      11 -40.9528      12 -40.9518      13 -40.9305      14 -40.9306      15 -40.9336
      16 -40.8787      17 -40.9269      18 -40.9516      19 -40.9530      20 -40.9516
      21 -40.9450      22 -40.9296      23 -40.9270      24 -40.9220      25 -40.9219
      26 -40.9270      27 -40.9451      28 -40.9295      29 -40.9110      30 -40.9343
      31 -40.9048      32 -40.9047      33 -57.8619      34 -57.8161      35 -57.8461
      36 -57.8468      37 -57.8226      38 -57.8227      39 -57.8253      40 -57.7838
      41 -57.8159      42 -57.8618      43 -57.8464      44 -57.8466      45 -57.8161
      46 -57.8421      47 -57.8291      48 -57.8288      49 -57.8286      50 -57.8293
      51 -57.8159      52 -57.8418      53 -57.8175      54 -57.8068      55 -57.8043
      56 -57.8041      57 -60.7537      58 -58.1612      59 -60.8449      60 -58.1811
      61 -60.8340      62 -58.1553      63 -60.7184      64 -58.1343      65 -60.7536
      66 -58.1612      67 -60.8451      68 -58.1812      69 -60.7383      70 -58.1599
      71 -60.7382      72 -58.1512      73 -60.7379      74 -58.1511      75 -60.7384
      76 -58.1599      77 -60.7360      78 -58.1348      79 -60.7095      80 -58.1218
      81 -79.4911      82 -78.7902      83 -79.4687      84 -79.5510      85 -79.5856
      86 -79.5835      87 -79.5826      88 -79.5827      89 -79.4250      90 -79.4548
      91 -79.5510      92 -79.4684      93 -79.5859      94 -79.5835      95 -79.4511
      96 -79.4510      97 -79.4413      98 -79.4421      99 -79.4420     100 -79.4411
     101 -79.4510     102 -79.4510     103 -79.4470     104 -79.4542     105 -79.4144
     106 -79.4142     107 -78.6912
 
 
 
 E-fermi :  -3.5053     XC(G=0):  -3.0013     alpha+bet : -1.9234


 spin component 1

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -54.1137      1.00000
      2     -53.9220      1.00000
      3     -53.8323      1.00000
      4     -52.9704      1.00000
      5     -52.9649      1.00000
      6     -52.9606      1.00000
      7     -26.0359      1.00000
      8     -26.0046      1.00000
      9     -26.0011      1.00000
     10     -25.9642      1.00000
     11     -25.9367      1.00000
     12     -25.9101      1.00000
     13     -25.8874      1.00000
     14     -25.8835      1.00000
     15     -25.8679      1.00000
     16     -25.8551      1.00000
     17     -25.8526      1.00000
     18     -25.8379      1.00000
     19     -23.8021      1.00000
     20     -23.8007      1.00000
     21     -23.7567      1.00000
     22     -23.7075      1.00000
     23     -23.6790      1.00000
     24     -23.6713      1.00000
     25     -23.6554      1.00000
     26     -23.6443      1.00000
     27     -23.6276      1.00000
     28     -23.6206      1.00000
     29     -23.6150      1.00000
     30     -23.6124      1.00000
     31     -22.4459      1.00000
     32     -21.8583      1.00000
     33     -20.9256      1.00000
     34     -20.3710      1.00000
     35     -20.3697      1.00000
     36     -20.3607      1.00000
     37     -20.3600      1.00000
     38     -20.3536      1.00000
     39     -20.3294      1.00000
     40     -18.0605      1.00000
     41     -18.0508      1.00000
     42     -18.0507      1.00000
     43     -18.0433      1.00000
     44     -18.0335      1.00000
     45     -18.0078      1.00000
     46     -17.4516      1.00000
     47     -17.4511      1.00000
     48     -17.4440      1.00000
     49     -17.4437      1.00000
     50     -17.4354      1.00000
     51     -17.4133      1.00000
     52     -15.4000      1.00000
     53     -15.3463      1.00000
     54     -15.3372      1.00000
     55     -15.3127      1.00000
     56     -15.2997      1.00000
     57     -15.2696      1.00000
     58     -13.9565      1.00000
     59     -13.9495      1.00000
     60     -13.9418      1.00000
     61     -13.9385      1.00000
     62     -13.9296      1.00000
     63     -13.9090      1.00000
     64     -13.5703      1.00000
     65     -13.4369      1.00000
     66     -13.4018      1.00000
     67     -13.3533      1.00000
     68     -13.2742      1.00000
     69     -13.2673      1.00000
     70     -12.7145      1.00000
     71     -12.6556      1.00000
     72     -12.6488      1.00000
     73     -12.6186      1.00000
     74     -12.5963      1.00000
     75     -12.5858      1.00000
     76     -11.8627      1.00000
     77     -11.8501      1.00000
     78     -11.7886      1.00000
     79     -11.7400      1.00000
     80     -11.7385      1.00000
     81     -11.7209      1.00000
     82     -11.6847      1.00000
     83     -11.6768      1.00000
     84     -11.6372      1.00000
     85     -11.6306      1.00000
     86     -11.5300      1.00000
     87     -11.5085      1.00000
     88     -11.4585      1.00000
     89     -11.3840      1.00000
     90     -11.3518      1.00000
     91     -11.3163      1.00000
     92     -11.1498      1.00000
     93     -11.1263      1.00000
     94     -10.8379      1.00000
     95     -10.8249      1.00000
     96     -10.8236      1.00000
     97     -10.8148      1.00000
     98     -10.7867      1.00000
     99     -10.7205      1.00000
    100     -10.2878      1.00000
    101     -10.2654      1.00000
    102     -10.2453      1.00000
    103     -10.2438      1.00000
    104     -10.1614      1.00000
    105     -10.0906      1.00000
    106     -10.0741      1.00000
    107     -10.0547      1.00000
    108     -10.0407      1.00000
    109     -10.0277      1.00000
    110     -10.0083      1.00000
    111     -10.0069      1.00000
    112      -9.9827      1.00000
    113      -9.9265      1.00000
    114      -9.8903      1.00000
    115      -9.8795      1.00000
    116      -9.8473      1.00000
    117      -9.8328      1.00000
    118      -9.8295      1.00000
    119      -9.8104      1.00000
    120      -9.8084      1.00000
    121      -9.7960      1.00000
    122      -9.7733      1.00000
    123      -9.7705      1.00000
    124      -9.7555      1.00000
    125      -9.7534      1.00000
    126      -9.7096      1.00000
    127      -9.6712      1.00000
    128      -9.6584      1.00000
    129      -9.5164      1.00000
    130      -9.5114      1.00000
    131      -9.4024      1.00000
    132      -9.3667      1.00000
    133      -9.3626      1.00000
    134      -9.3349      1.00000
    135      -9.2892      1.00000
    136      -9.2652      1.00000
    137      -9.2649      1.00000
    138      -9.1605      1.00000
    139      -9.1552      1.00000
    140      -9.1484      1.00000
    141      -9.1462      1.00000
    142      -9.1360      1.00000
    143      -9.1241      1.00000
    144      -9.1089      1.00000
    145      -9.1034      1.00000
    146      -9.0977      1.00000
    147      -9.0940      1.00000
    148      -8.9652      1.00000
    149      -8.9489      1.00000
    150      -8.9089      1.00000
    151      -8.8295      1.00000
    152      -8.7808      1.00000
    153      -8.7698      1.00000
    154      -8.6813      1.00000
    155      -8.6239      1.00000
    156      -8.5549      1.00000
    157      -8.5479      1.00000
    158      -8.5206      1.00000
    159      -8.4528      1.00000
    160      -8.4468      1.00000
    161      -8.3827      1.00000
    162      -8.3504      1.00000
    163      -8.3206      1.00000
    164      -8.2925      1.00000
    165      -8.2594      1.00000
    166      -8.1694      1.00000
    167      -8.1286      1.00000
    168      -8.0843      1.00000
    169      -7.9546      1.00000
    170      -7.9320      1.00000
    171      -7.8924      1.00000
    172      -7.8650      1.00000
    173      -7.8616      1.00000
    174      -7.8307      1.00000
    175      -7.6582      1.00000
    176      -7.6456      1.00000
    177      -7.6313      1.00000
    178      -7.5692      1.00000
    179      -7.4860      1.00000
    180      -7.2173      1.00000
    181      -7.1362      1.00000
    182      -7.1108      1.00000
    183      -7.0929      1.00000
    184      -7.0902      1.00000
    185      -7.0849      1.00000
    186      -7.0704      1.00000
    187      -7.0612      1.00000
    188      -6.8946      1.00000
    189      -6.7058      1.00000
    190      -6.7034      1.00000
    191      -6.6827      1.00000
    192      -6.6496      1.00000
    193      -6.5730      1.00000
    194      -6.5719      1.00000
    195      -6.5042      1.00000
    196      -6.4326      1.00000
    197      -6.3193      1.00000
    198      -6.3092      1.00000
    199      -6.3055      1.00000
    200      -6.2763      1.00000
    201      -6.2150      1.00000
    202      -6.1674      1.00000
    203      -6.1557      1.00000
    204      -6.1235      1.00000
    205      -6.0287      1.00000
    206      -5.9495      1.00000
    207      -5.9046      1.00000
    208      -5.8638      1.00000
    209      -5.8584      1.00000
    210      -5.8357      1.00000
    211      -5.8077      1.00000
    212      -5.8025      1.00000
    213      -5.7484      1.00000
    214      -5.7482      1.00000
    215      -5.7442      1.00000
    216      -5.7031      1.00000
    217      -5.6779      1.00000
    218      -5.6490      1.00000
    219      -5.5751      1.00000
    220      -5.5718      1.00000
    221      -5.5625      1.00000
    222      -5.5519      1.00000
    223      -5.4678      1.00000
    224      -5.4565      1.00000
    225      -5.4461      1.00000
    226      -5.4431      1.00000
    227      -5.4238      1.00000
    228      -5.3889      1.00000
    229      -5.3463      1.00000
    230      -5.3462      1.00000
    231      -5.3338      1.00000
    232      -5.3266      1.00000
    233      -5.3255      1.00000
    234      -5.3134      1.00000
    235      -4.9563      1.00000
    236      -4.6030      1.00000
    237      -4.5917      1.00000
    238      -4.1408      1.00000
    239      -4.0725      1.00000
    240      -4.0613      1.00000
    241      -3.8355      1.00000
    242      -3.6114      1.00000
    243      -2.9976      0.00000
    244      -2.1324      0.00000
    245      -1.7302      0.00000
    246      -1.6901      0.00000
    247      -1.6559      0.00000
    248      -1.6298      0.00000
    249      -1.5882      0.00000
    250      -1.3594      0.00000
    251      -0.3613      0.00000
    252      -0.2044      0.00000
    253      -0.1972      0.00000
    254      -0.1861      0.00000
    255      -0.1836      0.00000
    256      -0.1724      0.00000
    257      -0.1639      0.00000
    258      -0.1503      0.00000
    259      -0.0122      0.00000
    260       0.0412      0.00000
    261       0.0585      0.00000
    262       0.1606      0.00000
    263       0.2415      0.00000
    264       0.2491      0.00000
    265       0.6855      0.00000
    266       0.8179      0.00000
    267       0.8702      0.00000
    268       0.8853      0.00000
    269       1.0075      0.00000
    270       1.0794      0.00000
    271       1.1455      0.00000
    272       1.3541      0.00000
    273       1.3575      0.00000
    274       1.3864      0.00000
    275       1.4483      0.00000
    276       1.5404      0.00000
    277       1.5775      0.00000
    278       1.6169      0.00000
    279       1.6800      0.00000
    280       1.6807      0.00000
    281       1.7215      0.00000
    282       1.7628      0.00000
    283       1.7827      0.00000
    284       1.8138      0.00000
    285       1.8263      0.00000
    286       1.8952      0.00000
    287       1.9080      0.00000
    288       1.9474      0.00000
    289       1.9592      0.00000
    290       1.9834      0.00000
    291       1.9850      0.00000
    292       2.0949      0.00000
    293       2.1581      0.00000
    294       2.1801      0.00000
    295       2.1971      0.00000
    296       2.3317      0.00000
    297       2.3533      0.00000
    298       2.4006      0.00000
    299       2.4627      0.00000
    300       2.5358      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -54.1137      1.00000
      2     -53.9220      1.00000
      3     -53.8323      1.00000
      4     -52.9704      1.00000
      5     -52.9649      1.00000
      6     -52.9606      1.00000
      7     -26.0358      1.00000
      8     -26.0046      1.00000
      9     -26.0011      1.00000
     10     -25.9641      1.00000
     11     -25.9367      1.00000
     12     -25.9101      1.00000
     13     -25.8874      1.00000
     14     -25.8835      1.00000
     15     -25.8679      1.00000
     16     -25.8551      1.00000
     17     -25.8526      1.00000
     18     -25.8379      1.00000
     19     -23.8021      1.00000
     20     -23.8007      1.00000
     21     -23.7567      1.00000
     22     -23.7075      1.00000
     23     -23.6790      1.00000
     24     -23.6713      1.00000
     25     -23.6554      1.00000
     26     -23.6443      1.00000
     27     -23.6277      1.00000
     28     -23.6206      1.00000
     29     -23.6150      1.00000
     30     -23.6124      1.00000
     31     -22.4459      1.00000
     32     -21.8583      1.00000
     33     -20.9256      1.00000
     34     -20.3710      1.00000
     35     -20.3697      1.00000
     36     -20.3606      1.00000
     37     -20.3600      1.00000
     38     -20.3537      1.00000
     39     -20.3294      1.00000
     40     -18.0588      1.00000
     41     -18.0508      1.00000
     42     -18.0503      1.00000
     43     -18.0432      1.00000
     44     -18.0351      1.00000
     45     -18.0086      1.00000
     46     -17.4516      1.00000
     47     -17.4511      1.00000
     48     -17.4440      1.00000
     49     -17.4437      1.00000
     50     -17.4354      1.00000
     51     -17.4133      1.00000
     52     -15.3842      1.00000
     53     -15.3411      1.00000
     54     -15.3372      1.00000
     55     -15.3264      1.00000
     56     -15.2997      1.00000
     57     -15.2792      1.00000
     58     -13.9570      1.00000
     59     -13.9490      1.00000
     60     -13.9421      1.00000
     61     -13.9365      1.00000
     62     -13.9329      1.00000
     63     -13.9105      1.00000
     64     -13.5273      1.00000
     65     -13.4172      1.00000
     66     -13.4007      1.00000
     67     -13.3909      1.00000
     68     -13.3021      1.00000
     69     -13.2734      1.00000
     70     -12.6920      1.00000
     71     -12.6495      1.00000
     72     -12.6381      1.00000
     73     -12.6340      1.00000
     74     -12.5968      1.00000
     75     -12.5967      1.00000
     76     -11.8648      1.00000
     77     -11.8587      1.00000
     78     -11.7908      1.00000
     79     -11.7384      1.00000
     80     -11.7289      1.00000
     81     -11.7188      1.00000
     82     -11.6752      1.00000
     83     -11.6703      1.00000
     84     -11.6338      1.00000
     85     -11.6292      1.00000
     86     -11.5465      1.00000
     87     -11.5246      1.00000
     88     -11.4577      1.00000
     89     -11.3707      1.00000
     90     -11.3536      1.00000
     91     -11.3097      1.00000
     92     -11.1536      1.00000
     93     -11.1285      1.00000
     94     -10.8439      1.00000
     95     -10.8248      1.00000
     96     -10.8222      1.00000
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    288       1.9320      0.00000
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    290       1.9862      0.00000
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    297       2.2788      0.00000
    298       2.3539      0.00000
    299       2.3840      0.00000
    300       2.4301      0.00000

 k-point     3 :       0.2500   -0.2500    0.2500
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      2     -53.9220      1.00000
      3     -53.8323      1.00000
      4     -52.9704      1.00000
      5     -52.9649      1.00000
      6     -52.9606      1.00000
      7     -26.0358      1.00000
      8     -26.0046      1.00000
      9     -26.0011      1.00000
     10     -25.9641      1.00000
     11     -25.9367      1.00000
     12     -25.9101      1.00000
     13     -25.8874      1.00000
     14     -25.8835      1.00000
     15     -25.8679      1.00000
     16     -25.8551      1.00000
     17     -25.8525      1.00000
     18     -25.8379      1.00000
     19     -23.8021      1.00000
     20     -23.8007      1.00000
     21     -23.7567      1.00000
     22     -23.7075      1.00000
     23     -23.6790      1.00000
     24     -23.6713      1.00000
     25     -23.6554      1.00000
     26     -23.6443      1.00000
     27     -23.6277      1.00000
     28     -23.6206      1.00000
     29     -23.6150      1.00000
     30     -23.6124      1.00000
     31     -22.4459      1.00000
     32     -21.8583      1.00000
     33     -20.9256      1.00000
     34     -20.3705      1.00000
     35     -20.3703      1.00000
     36     -20.3604      1.00000
     37     -20.3602      1.00000
     38     -20.3536      1.00000
     39     -20.3294      1.00000
     40     -18.0563      1.00000
     41     -18.0544      1.00000
     42     -18.0476      1.00000
     43     -18.0463      1.00000
     44     -18.0340      1.00000
     45     -18.0082      1.00000
     46     -17.4513      1.00000
     47     -17.4513      1.00000
     48     -17.4438      1.00000
     49     -17.4439      1.00000
     50     -17.4354      1.00000
     51     -17.4133      1.00000
     52     -15.3793      1.00000
     53     -15.3592      1.00000
     54     -15.3306      1.00000
     55     -15.3179      1.00000
     56     -15.3080      1.00000
     57     -15.2723      1.00000
     58     -13.9544      1.00000
     59     -13.9523      1.00000
     60     -13.9407      1.00000
     61     -13.9387      1.00000
     62     -13.9319      1.00000
     63     -13.9095      1.00000
     64     -13.5182      1.00000
     65     -13.4669      1.00000
     66     -13.3953      1.00000
     67     -13.3549      1.00000
     68     -13.3071      1.00000
     69     -13.2672      1.00000
     70     -12.6859      1.00000
     71     -12.6695      1.00000
     72     -12.6411      1.00000
     73     -12.6197      1.00000
     74     -12.6064      1.00000
     75     -12.5872      1.00000
     76     -11.8759      1.00000
     77     -11.8443      1.00000
     78     -11.7780      1.00000
     79     -11.7471      1.00000
     80     -11.7354      1.00000
     81     -11.7156      1.00000
     82     -11.6872      1.00000
     83     -11.6833      1.00000
     84     -11.6353      1.00000
     85     -11.6163      1.00000
     86     -11.5341      1.00000
     87     -11.4984      1.00000
     88     -11.4926      1.00000
     89     -11.3808      1.00000
     90     -11.3601      1.00000
     91     -11.2653      1.00000
     92     -11.1753      1.00000
     93     -11.1293      1.00000
     94     -10.8347      1.00000
     95     -10.8308      1.00000
     96     -10.8198      1.00000
     97     -10.8112      1.00000
     98     -10.7950      1.00000
     99     -10.7166      1.00000
    100     -10.2876      1.00000
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    234      -5.3131      1.00000
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    236      -4.6031      1.00000
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    238      -4.1382      1.00000
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    240      -4.0616      1.00000
    241      -3.8357      1.00000
    242      -3.6113      1.00000
    243      -2.9978      0.00000
    244      -2.1348      0.00000
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    253      -0.2000      0.00000
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    256      -0.1719      0.00000
    257      -0.1683      0.00000
    258      -0.1543      0.00000
    259       0.0085      0.00000
    260       0.0553      0.00000
    261       0.0747      0.00000
    262       0.1636      0.00000
    263       0.1869      0.00000
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    267       0.8230      0.00000
    268       0.8984      0.00000
    269       1.0208      0.00000
    270       1.1390      0.00000
    271       1.1927      0.00000
    272       1.2813      0.00000
    273       1.3178      0.00000
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    275       1.5174      0.00000
    276       1.5650      0.00000
    277       1.6011      0.00000
    278       1.6556      0.00000
    279       1.6926      0.00000
    280       1.7062      0.00000
    281       1.7565      0.00000
    282       1.7811      0.00000
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    284       1.8182      0.00000
    285       1.8353      0.00000
    286       1.8649      0.00000
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    288       1.9069      0.00000
    289       1.9413      0.00000
    290       1.9710      0.00000
    291       2.0049      0.00000
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    295       2.1692      0.00000
    296       2.2243      0.00000
    297       2.3036      0.00000
    298       2.3634      0.00000
    299       2.3989      0.00000
    300       2.4681      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -54.1137      1.00000
      2     -53.9220      1.00000
      3     -53.8323      1.00000
      4     -52.9704      1.00000
      5     -52.9649      1.00000
      6     -52.9606      1.00000
      7     -26.0358      1.00000
      8     -26.0046      1.00000
      9     -26.0011      1.00000
     10     -25.9641      1.00000
     11     -25.9367      1.00000
     12     -25.9101      1.00000
     13     -25.8874      1.00000
     14     -25.8835      1.00000
     15     -25.8679      1.00000
     16     -25.8551      1.00000
     17     -25.8525      1.00000
     18     -25.8379      1.00000
     19     -23.8021      1.00000
     20     -23.8007      1.00000
     21     -23.7567      1.00000
     22     -23.7075      1.00000
     23     -23.6790      1.00000
     24     -23.6713      1.00000
     25     -23.6554      1.00000
     26     -23.6443      1.00000
     27     -23.6277      1.00000
     28     -23.6206      1.00000
     29     -23.6150      1.00000
     30     -23.6124      1.00000
     31     -22.4459      1.00000
     32     -21.8583      1.00000
     33     -20.9256      1.00000
     34     -20.3705      1.00000
     35     -20.3703      1.00000
     36     -20.3603      1.00000
     37     -20.3603      1.00000
     38     -20.3536      1.00000
     39     -20.3294      1.00000
     40     -18.0563      1.00000
     41     -18.0544      1.00000
     42     -18.0476      1.00000
     43     -18.0463      1.00000
     44     -18.0339      1.00000
     45     -18.0082      1.00000
     46     -17.4513      1.00000
     47     -17.4513      1.00000
     48     -17.4439      1.00000
     49     -17.4439      1.00000
     50     -17.4354      1.00000
     51     -17.4133      1.00000
     52     -15.3793      1.00000
     53     -15.3592      1.00000
     54     -15.3307      1.00000
     55     -15.3179      1.00000
     56     -15.3080      1.00000
     57     -15.2723      1.00000
     58     -13.9544      1.00000
     59     -13.9523      1.00000
     60     -13.9407      1.00000
     61     -13.9387      1.00000
     62     -13.9319      1.00000
     63     -13.9095      1.00000
     64     -13.5182      1.00000
     65     -13.4669      1.00000
     66     -13.3953      1.00000
     67     -13.3549      1.00000
     68     -13.3073      1.00000
     69     -13.2672      1.00000
     70     -12.6859      1.00000
     71     -12.6695      1.00000
     72     -12.6411      1.00000
     73     -12.6197      1.00000
     74     -12.6065      1.00000
     75     -12.5872      1.00000
     76     -11.8759      1.00000
     77     -11.8443      1.00000
     78     -11.7780      1.00000
     79     -11.7471      1.00000
     80     -11.7354      1.00000
     81     -11.7156      1.00000
     82     -11.6872      1.00000
     83     -11.6833      1.00000
     84     -11.6353      1.00000
     85     -11.6163      1.00000
     86     -11.5340      1.00000
     87     -11.4984      1.00000
     88     -11.4926      1.00000
     89     -11.3807      1.00000
     90     -11.3601      1.00000
     91     -11.2653      1.00000
     92     -11.1753      1.00000
     93     -11.1293      1.00000
     94     -10.8348      1.00000
     95     -10.8307      1.00000
     96     -10.8198      1.00000
     97     -10.8112      1.00000
     98     -10.7950      1.00000
     99     -10.7166      1.00000
    100     -10.2876      1.00000
    101     -10.2680      1.00000
    102     -10.2460      1.00000
    103     -10.2444      1.00000
    104     -10.1575      1.00000
    105     -10.0943      1.00000
    106     -10.0680      1.00000
    107     -10.0570      1.00000
    108     -10.0397      1.00000
    109     -10.0234      1.00000
    110     -10.0192      1.00000
    111     -10.0135      1.00000
    112      -9.9779      1.00000
    113      -9.9179      1.00000
    114      -9.8872      1.00000
    115      -9.8669      1.00000
    116      -9.8542      1.00000
    117      -9.8362      1.00000
    118      -9.8217      1.00000
    119      -9.8197      1.00000
    120      -9.8114      1.00000
    121      -9.8024      1.00000
    122      -9.7735      1.00000
    123      -9.7649      1.00000
    124      -9.7583      1.00000
    125      -9.7458      1.00000
    126      -9.7103      1.00000
    127      -9.6866      1.00000
    128      -9.6450      1.00000
    129      -9.5375      1.00000
    130      -9.4868      1.00000
    131      -9.4238      1.00000
    132      -9.3854      1.00000
    133      -9.3525      1.00000
    134      -9.3398      1.00000
    135      -9.2865      1.00000
    136      -9.2716      1.00000
    137      -9.2435      1.00000
    138      -9.1640      1.00000
    139      -9.1488      1.00000
    140      -9.1463      1.00000
    141      -9.1384      1.00000
    142      -9.1361      1.00000
    143      -9.1258      1.00000
    144      -9.1166      1.00000
    145      -9.1009      1.00000
    146      -9.0942      1.00000
    147      -9.0812      1.00000
    148      -8.9647      1.00000
    149      -8.9497      1.00000
    150      -8.9037      1.00000
    151      -8.8405      1.00000
    152      -8.7812      1.00000
    153      -8.7729      1.00000
    154      -8.6811      1.00000
    155      -8.6207      1.00000
    156      -8.5533      1.00000
    157      -8.5379      1.00000
    158      -8.5164      1.00000
    159      -8.4580      1.00000
    160      -8.4460      1.00000
    161      -8.4034      1.00000
    162      -8.3782      1.00000
    163      -8.3146      1.00000
    164      -8.2955      1.00000
    165      -8.2603      1.00000
    166      -8.1620      1.00000
    167      -8.1186      1.00000
    168      -8.0863      1.00000
    169      -7.9404      1.00000
    170      -7.9112      1.00000
    171      -7.8846      1.00000
    172      -7.8755      1.00000
    173      -7.8574      1.00000
    174      -7.8350      1.00000
    175      -7.6712      1.00000
    176      -7.6511      1.00000
    177      -7.6266      1.00000
    178      -7.5715      1.00000
    179      -7.4974      1.00000
    180      -7.2157      1.00000
    181      -7.1347      1.00000
    182      -7.1139      1.00000
    183      -7.0979      1.00000
    184      -7.0858      1.00000
    185      -7.0756      1.00000
    186      -7.0694      1.00000
    187      -7.0543      1.00000
    188      -6.9036      1.00000
    189      -6.7061      1.00000
    190      -6.7024      1.00000
    191      -6.6871      1.00000
    192      -6.6455      1.00000
    193      -6.5726      1.00000
    194      -6.5717      1.00000
    195      -6.5035      1.00000
    196      -6.4332      1.00000
    197      -6.3197      1.00000
    198      -6.3072      1.00000
    199      -6.3059      1.00000
    200      -6.2772      1.00000
    201      -6.2146      1.00000
    202      -6.1672      1.00000
    203      -6.1564      1.00000
    204      -6.1235      1.00000
    205      -6.0309      1.00000
    206      -5.9439      1.00000
    207      -5.9053      1.00000
    208      -5.8648      1.00000
    209      -5.8508      1.00000
    210      -5.8334      1.00000
    211      -5.8161      1.00000
    212      -5.7990      1.00000
    213      -5.7606      1.00000
    214      -5.7529      1.00000
    215      -5.7434      1.00000
    216      -5.6954      1.00000
    217      -5.6727      1.00000
    218      -5.6462      1.00000
    219      -5.5882      1.00000
    220      -5.5781      1.00000
    221      -5.5660      1.00000
    222      -5.5458      1.00000
    223      -5.4577      1.00000
    224      -5.4516      1.00000
    225      -5.4432      1.00000
    226      -5.4396      1.00000
    227      -5.4166      1.00000
    228      -5.4105      1.00000
    229      -5.3462      1.00000
    230      -5.3459      1.00000
    231      -5.3347      1.00000
    232      -5.3268      1.00000
    233      -5.3239      1.00000
    234      -5.3131      1.00000
    235      -4.9561      1.00000
    236      -4.6031      1.00000
    237      -4.5908      1.00000
    238      -4.1382      1.00000
    239      -4.0734      1.00000
    240      -4.0616      1.00000
    241      -3.8357      1.00000
    242      -3.6113      1.00000
    243      -2.9978      0.00000
    244      -2.1348      0.00000
    245      -1.7159      0.00000
    246      -1.6964      0.00000
    247      -1.6651      0.00000
    248      -1.6164      0.00000
    249      -1.6044      0.00000
    250      -1.3555      0.00000
    251      -0.3533      0.00000
    252      -0.2011      0.00000
    253      -0.1999      0.00000
    254      -0.1855      0.00000
    255      -0.1833      0.00000
    256      -0.1719      0.00000
    257      -0.1683      0.00000
    258      -0.1543      0.00000
    259       0.0085      0.00000
    260       0.0553      0.00000
    261       0.0747      0.00000
    262       0.1636      0.00000
    263       0.1869      0.00000
    264       0.2474      0.00000
    265       0.6665      0.00000
    266       0.7876      0.00000
    267       0.8230      0.00000
    268       0.8984      0.00000
    269       1.0208      0.00000
    270       1.1390      0.00000
    271       1.1927      0.00000
    272       1.2812      0.00000
    273       1.3178      0.00000
    274       1.4824      0.00000
    275       1.5174      0.00000
    276       1.5650      0.00000
    277       1.6012      0.00000
    278       1.6556      0.00000
    279       1.6925      0.00000
    280       1.7062      0.00000
    281       1.7564      0.00000
    282       1.7813      0.00000
    283       1.8004      0.00000
    284       1.8181      0.00000
    285       1.8352      0.00000
    286       1.8648      0.00000
    287       1.8922      0.00000
    288       1.9064      0.00000
    289       1.9409      0.00000
    290       1.9700      0.00000
    291       2.0017      0.00000
    292       2.0287      0.00000
    293       2.0664      0.00000
    294       2.1495      0.00000
    295       2.1695      0.00000
    296       2.2302      0.00000
    297       2.3011      0.00000
    298       2.3383      0.00000
    299       2.3824      0.00000
    300       2.4846      0.00000

 spin component 2

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -51.7178      1.00000
      2     -50.7718      1.00000
      3     -50.6127      1.00000
      4     -48.2622      1.00000
      5     -48.2596      1.00000
      6     -48.2239      1.00000
      7     -26.0344      1.00000
      8     -26.0034      1.00000
      9     -26.0012      1.00000
     10     -25.9499      1.00000
     11     -25.9223      1.00000
     12     -25.8878      1.00000
     13     -25.8606      1.00000
     14     -25.8546      1.00000
     15     -25.8429      1.00000
     16     -25.8403      1.00000
     17     -25.8399      1.00000
     18     -25.8304      1.00000
     19     -23.8021      1.00000
     20     -23.7992      1.00000
     21     -23.7561      1.00000
     22     -23.6906      1.00000
     23     -23.6728      1.00000
     24     -23.6635      1.00000
     25     -23.6277      1.00000
     26     -23.6230      1.00000
     27     -23.6124      1.00000
     28     -23.6007      1.00000
     29     -23.5826      1.00000
     30     -23.5807      1.00000
     31     -22.3692      1.00000
     32     -21.7183      1.00000
     33     -20.7426      1.00000
     34     -20.3708      1.00000
     35     -20.3696      1.00000
     36     -20.3579      1.00000
     37     -20.3573      1.00000
     38     -20.3535      1.00000
     39     -20.3262      1.00000
     40     -18.0592      1.00000
     41     -18.0495      1.00000
     42     -18.0459      1.00000
     43     -18.0383      1.00000
     44     -18.0326      1.00000
     45     -18.0018      1.00000
     46     -17.4515      1.00000
     47     -17.4510      1.00000
     48     -17.4421      1.00000
     49     -17.4418      1.00000
     50     -17.4353      1.00000
     51     -17.4108      1.00000
     52     -15.3954      1.00000
     53     -15.3412      1.00000
     54     -15.3340      1.00000
     55     -15.3003      1.00000
     56     -15.2871      1.00000
     57     -15.2541      1.00000
     58     -13.9561      1.00000
     59     -13.9490      1.00000
     60     -13.9370      1.00000
     61     -13.9366      1.00000
     62     -13.9276      1.00000
     63     -13.9044      1.00000
     64     -13.5615      1.00000
     65     -13.4297      1.00000
     66     -13.3976      1.00000
     67     -13.3156      1.00000
     68     -13.2451      1.00000
     69     -13.2340      1.00000
     70     -12.7106      1.00000
     71     -12.6514      1.00000
     72     -12.6469      1.00000
     73     -12.6017      1.00000
     74     -12.5843      1.00000
     75     -12.5725      1.00000
     76     -11.8561      1.00000
     77     -11.8464      1.00000
     78     -11.7857      1.00000
     79     -11.7365      1.00000
     80     -11.7330      1.00000
     81     -11.6774      1.00000
     82     -11.6752      1.00000
     83     -11.6379      1.00000
     84     -11.6118      1.00000
     85     -11.5986      1.00000
     86     -11.5038      1.00000
     87     -11.4831      1.00000
     88     -11.3963      1.00000
     89     -11.3556      1.00000
     90     -11.3277      1.00000
     91     -11.2304      1.00000
     92     -11.0380      1.00000
     93     -11.0364      1.00000
     94     -10.8346      1.00000
     95     -10.8217      1.00000
     96     -10.8160      1.00000
     97     -10.7835      1.00000
     98     -10.7334      1.00000
     99     -10.6684      1.00000
    100     -10.2674      1.00000
    101     -10.2138      1.00000
    102     -10.1953      1.00000
    103     -10.1781      1.00000
    104     -10.1496      1.00000
    105     -10.0859      1.00000
    106     -10.0515      1.00000
    107     -10.0262      1.00000
    108     -10.0130      1.00000
    109     -10.0020      1.00000
    110      -9.9724      1.00000
    111      -9.9705      1.00000
    112      -9.9232      1.00000
    113      -9.9062      1.00000
    114      -9.8769      1.00000
    115      -9.8593      1.00000
    116      -9.8340      1.00000
    117      -9.8235      1.00000
    118      -9.8177      1.00000
    119      -9.7963      1.00000
    120      -9.7892      1.00000
    121      -9.7842      1.00000
    122      -9.7660      1.00000
    123      -9.7600      1.00000
    124      -9.7442      1.00000
    125      -9.7388      1.00000
    126      -9.6895      1.00000
    127      -9.6494      1.00000
    128      -9.6436      1.00000
    129      -9.4945      1.00000
    130      -9.4480      1.00000
    131      -9.3817      1.00000
    132      -9.3575      1.00000
    133      -9.3507      1.00000
    134      -9.3227      1.00000
    135      -9.2783      1.00000
    136      -9.2570      1.00000
    137      -9.2464      1.00000
    138      -9.1573      1.00000
    139      -9.1533      1.00000
    140      -9.1452      1.00000
    141      -9.1441      1.00000
    142      -9.1339      1.00000
    143      -9.1209      1.00000
    144      -9.1037      1.00000
    145      -9.0971      1.00000
    146      -9.0930      1.00000
    147      -9.0863      1.00000
    148      -8.9443      1.00000
    149      -8.9395      1.00000
    150      -8.8973      1.00000
    151      -8.7933      1.00000
    152      -8.7730      1.00000
    153      -8.7627      1.00000
    154      -8.6478      1.00000
    155      -8.6081      1.00000
    156      -8.5061      1.00000
    157      -8.4630      1.00000
    158      -8.4348      1.00000
    159      -8.4347      1.00000
    160      -8.4098      1.00000
    161      -8.3747      1.00000
    162      -8.3251      1.00000
    163      -8.3094      1.00000
    164      -8.2834      1.00000
    165      -8.2557      1.00000
    166      -8.0591      1.00000
    167      -7.9599      1.00000
    168      -7.9562      1.00000
    169      -7.9083      1.00000
    170      -7.8870      1.00000
    171      -7.8633      1.00000
    172      -7.8527      1.00000
    173      -7.8151      1.00000
    174      -7.7756      1.00000
    175      -7.5567      1.00000
    176      -7.5397      1.00000
    177      -7.4348      1.00000
    178      -7.2840      1.00000
    179      -7.1073      1.00000
    180      -7.1032      1.00000
    181      -7.1021      1.00000
    182      -7.0882      1.00000
    183      -7.0690      1.00000
    184      -7.0566      1.00000
    185      -6.9524      1.00000
    186      -6.9003      1.00000
    187      -6.8494      1.00000
    188      -6.7356      1.00000
    189      -6.6340      1.00000
    190      -6.5918      1.00000
    191      -6.5515      1.00000
    192      -6.5479      1.00000
    193      -6.4189      1.00000
    194      -6.3843      1.00000
    195      -6.3806      1.00000
    196      -6.3411      1.00000
    197      -6.2833      1.00000
    198      -6.2228      1.00000
    199      -6.1290      1.00000
    200      -6.0504      1.00000
    201      -6.0159      1.00000
    202      -6.0058      1.00000
    203      -5.9611      1.00000
    204      -5.9285      1.00000
    205      -5.9015      1.00000
    206      -5.8828      1.00000
    207      -5.8642      1.00000
    208      -5.8403      1.00000
    209      -5.7948      1.00000
    210      -5.7559      1.00000
    211      -5.7524      1.00000
    212      -5.7049      1.00000
    213      -5.7004      1.00000
    214      -5.6682      1.00000
    215      -5.6467      1.00000
    216      -5.6204      1.00000
    217      -5.6010      1.00000
    218      -5.5635      1.00000
    219      -5.5317      1.00000
    220      -5.4732      1.00000
    221      -5.4518      1.00000
    222      -5.4508      1.00000
    223      -5.4360      1.00000
    224      -5.4329      1.00000
    225      -5.4312      1.00000
    226      -5.4257      1.00000
    227      -5.4107      1.00000
    228      -5.3462      1.00000
    229      -5.3458      1.00000
    230      -5.3279      1.00000
    231      -5.3203      1.00000
    232      -5.3185      1.00000
    233      -5.3074      1.00000
    234      -5.2518      1.00000
    235      -2.4218      0.00000
    236      -1.9378      0.00000
    237      -1.9235      0.00000
    238      -1.8884      0.00000
    239      -1.7360      0.00000
    240      -1.6813      0.00000
    241      -1.6555      0.00000
    242      -1.6354      0.00000
    243      -1.6283      0.00000
    244      -1.4746      0.00000
    245      -0.8836      0.00000
    246      -0.7733      0.00000
    247      -0.6325      0.00000
    248      -0.4932      0.00000
    249      -0.3718      0.00000
    250      -0.3286      0.00000
    251      -0.2038      0.00000
    252      -0.1968      0.00000
    253      -0.1798      0.00000
    254      -0.1675      0.00000
    255      -0.1594      0.00000
    256      -0.1552      0.00000
    257      -0.1387      0.00000
    258      -0.0691      0.00000
    259       0.0110      0.00000
    260       0.1235      0.00000
    261       0.1313      0.00000
    262       0.2391      0.00000
    263       0.4296      0.00000
    264       0.5069      0.00000
    265       0.7189      0.00000
    266       0.8428      0.00000
    267       0.8933      0.00000
    268       0.9658      0.00000
    269       1.0186      0.00000
    270       1.0974      0.00000
    271       1.1682      0.00000
    272       1.3643      0.00000
    273       1.3666      0.00000
    274       1.4030      0.00000
    275       1.4735      0.00000
    276       1.5527      0.00000
    277       1.5864      0.00000
    278       1.6370      0.00000
    279       1.6864      0.00000
    280       1.6976      0.00000
    281       1.7540      0.00000
    282       1.7949      0.00000
    283       1.8297      0.00000
    284       1.8357      0.00000
    285       1.8686      0.00000
    286       1.9248      0.00000
    287       1.9413      0.00000
    288       1.9707      0.00000
    289       1.9760      0.00000
    290       2.0196      0.00000
    291       2.0246      0.00000
    292       2.1680      0.00000
    293       2.1775      0.00000
    294       2.2006      0.00000
    295       2.2567      0.00000
    296       2.3512      0.00000
    297       2.3622      0.00000
    298       2.4122      0.00000
    299       2.4929      0.00000
    300       2.5394      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -51.7178      1.00000
      2     -50.7718      1.00000
      3     -50.6127      1.00000
      4     -48.2622      1.00000
      5     -48.2596      1.00000
      6     -48.2239      1.00000
      7     -26.0344      1.00000
      8     -26.0034      1.00000
      9     -26.0012      1.00000
     10     -25.9499      1.00000
     11     -25.9223      1.00000
     12     -25.8878      1.00000
     13     -25.8606      1.00000
     14     -25.8546      1.00000
     15     -25.8429      1.00000
     16     -25.8403      1.00000
     17     -25.8399      1.00000
     18     -25.8304      1.00000
     19     -23.8021      1.00000
     20     -23.7992      1.00000
     21     -23.7562      1.00000
     22     -23.6906      1.00000
     23     -23.6728      1.00000
     24     -23.6635      1.00000
     25     -23.6277      1.00000
     26     -23.6231      1.00000
     27     -23.6124      1.00000
     28     -23.6008      1.00000
     29     -23.5826      1.00000
     30     -23.5807      1.00000
     31     -22.3692      1.00000
     32     -21.7183      1.00000
     33     -20.7426      1.00000
     34     -20.3708      1.00000
     35     -20.3696      1.00000
     36     -20.3577      1.00000
     37     -20.3573      1.00000
     38     -20.3537      1.00000
     39     -20.3263      1.00000
     40     -18.0579      1.00000
     41     -18.0495      1.00000
     42     -18.0442      1.00000
     43     -18.0383      1.00000
     44     -18.0350      1.00000
     45     -18.0024      1.00000
     46     -17.4515      1.00000
     47     -17.4510      1.00000
     48     -17.4421      1.00000
     49     -17.4418      1.00000
     50     -17.4354      1.00000
     51     -17.4109      1.00000
     52     -15.3824      1.00000
     53     -15.3339      1.00000
     54     -15.3320      1.00000
     55     -15.3168      1.00000
     56     -15.2870      1.00000
     57     -15.2621      1.00000
     58     -13.9565      1.00000
     59     -13.9486      1.00000
     60     -13.9374      1.00000
     61     -13.9344      1.00000
     62     -13.9309      1.00000
     63     -13.9058      1.00000
     64     -13.5248      1.00000
     65     -13.4054      1.00000
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    300       2.4295      0.00000

 k-point     3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
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      2     -50.7718      1.00000
      3     -50.6127      1.00000
      4     -48.2622      1.00000
      5     -48.2596      1.00000
      6     -48.2239      1.00000
      7     -26.0344      1.00000
      8     -26.0034      1.00000
      9     -26.0012      1.00000
     10     -25.9499      1.00000
     11     -25.9223      1.00000
     12     -25.8878      1.00000
     13     -25.8606      1.00000
     14     -25.8546      1.00000
     15     -25.8429      1.00000
     16     -25.8404      1.00000
     17     -25.8398      1.00000
     18     -25.8304      1.00000
     19     -23.8021      1.00000
     20     -23.7992      1.00000
     21     -23.7562      1.00000
     22     -23.6906      1.00000
     23     -23.6728      1.00000
     24     -23.6635      1.00000
     25     -23.6277      1.00000
     26     -23.6231      1.00000
     27     -23.6124      1.00000
     28     -23.6008      1.00000
     29     -23.5826      1.00000
     30     -23.5807      1.00000
     31     -22.3692      1.00000
     32     -21.7183      1.00000
     33     -20.7426      1.00000
     34     -20.3703      1.00000
     35     -20.3701      1.00000
     36     -20.3577      1.00000
     37     -20.3574      1.00000
     38     -20.3536      1.00000
     39     -20.3263      1.00000
     40     -18.0550      1.00000
     41     -18.0533      1.00000
     42     -18.0428      1.00000
     43     -18.0410      1.00000
     44     -18.0332      1.00000
     45     -18.0021      1.00000
     46     -17.4513      1.00000
     47     -17.4512      1.00000
     48     -17.4419      1.00000
     49     -17.4420      1.00000
     50     -17.4354      1.00000
     51     -17.4108      1.00000
     52     -15.3758      1.00000
     53     -15.3557      1.00000
     54     -15.3277      1.00000
     55     -15.3034      1.00000
     56     -15.2946      1.00000
     57     -15.2565      1.00000
     58     -13.9539      1.00000
     59     -13.9519      1.00000
     60     -13.9375      1.00000
     61     -13.9344      1.00000
     62     -13.9305      1.00000
     63     -13.9049      1.00000
     64     -13.5118      1.00000
     65     -13.4601      1.00000
     66     -13.3910      1.00000
     67     -13.3204      1.00000
     68     -13.2721      1.00000
     69     -13.2344      1.00000
     70     -12.6832      1.00000
     71     -12.6668      1.00000
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     77     -11.8401      1.00000
     78     -11.7745      1.00000
     79     -11.7389      1.00000
     80     -11.7232      1.00000
     81     -11.6888      1.00000
     82     -11.6803      1.00000
     83     -11.6385      1.00000
     84     -11.6054      1.00000
     85     -11.5812      1.00000
     86     -11.5106      1.00000
     87     -11.4752      1.00000
     88     -11.4302      1.00000
     89     -11.3670      1.00000
     90     -11.3157      1.00000
     91     -11.1811      1.00000
     92     -11.0949      1.00000
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     95     -10.8274      1.00000
     96     -10.8150      1.00000
     97     -10.7748      1.00000
     98     -10.7478      1.00000
     99     -10.6632      1.00000
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    232      -5.3171      1.00000
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    234      -5.2563      1.00000
    235      -2.4232      0.00000
    236      -1.9492      0.00000
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    238      -1.8426      0.00000
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    240      -1.7110      0.00000
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    242      -1.6366      0.00000
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    252      -0.1996      0.00000
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    256      -0.1605      0.00000
    257      -0.1327      0.00000
    258      -0.0839      0.00000
    259       0.0417      0.00000
    260       0.0857      0.00000
    261       0.1454      0.00000
    262       0.3330      0.00000
    263       0.3871      0.00000
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    266       0.8095      0.00000
    267       0.8689      0.00000
    268       0.9094      0.00000
    269       1.0736      0.00000
    270       1.1672      0.00000
    271       1.2102      0.00000
    272       1.2912      0.00000
    273       1.3403      0.00000
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    275       1.5345      0.00000
    276       1.5782      0.00000
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    278       1.6823      0.00000
    279       1.7069      0.00000
    280       1.7301      0.00000
    281       1.7724      0.00000
    282       1.8105      0.00000
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    284       1.8424      0.00000
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    286       1.8963      0.00000
    287       1.9243      0.00000
    288       1.9317      0.00000
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    290       2.0048      0.00000
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    296       2.2960      0.00000
    297       2.3148      0.00000
    298       2.3566      0.00000
    299       2.3925      0.00000
    300       2.4675      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -51.7178      1.00000
      2     -50.7718      1.00000
      3     -50.6127      1.00000
      4     -48.2622      1.00000
      5     -48.2596      1.00000
      6     -48.2239      1.00000
      7     -26.0344      1.00000
      8     -26.0034      1.00000
      9     -26.0012      1.00000
     10     -25.9499      1.00000
     11     -25.9223      1.00000
     12     -25.8878      1.00000
     13     -25.8606      1.00000
     14     -25.8546      1.00000
     15     -25.8429      1.00000
     16     -25.8404      1.00000
     17     -25.8398      1.00000
     18     -25.8304      1.00000
     19     -23.8021      1.00000
     20     -23.7992      1.00000
     21     -23.7562      1.00000
     22     -23.6906      1.00000
     23     -23.6728      1.00000
     24     -23.6635      1.00000
     25     -23.6277      1.00000
     26     -23.6231      1.00000
     27     -23.6124      1.00000
     28     -23.6008      1.00000
     29     -23.5826      1.00000
     30     -23.5807      1.00000
     31     -22.3692      1.00000
     32     -21.7183      1.00000
     33     -20.7426      1.00000
     34     -20.3703      1.00000
     35     -20.3701      1.00000
     36     -20.3577      1.00000
     37     -20.3574      1.00000
     38     -20.3536      1.00000
     39     -20.3263      1.00000
     40     -18.0550      1.00000
     41     -18.0533      1.00000
     42     -18.0428      1.00000
     43     -18.0411      1.00000
     44     -18.0332      1.00000
     45     -18.0021      1.00000
     46     -17.4513      1.00000
     47     -17.4512      1.00000
     48     -17.4419      1.00000
     49     -17.4420      1.00000
     50     -17.4354      1.00000
     51     -17.4108      1.00000
     52     -15.3758      1.00000
     53     -15.3557      1.00000
     54     -15.3277      1.00000
     55     -15.3035      1.00000
     56     -15.2946      1.00000
     57     -15.2565      1.00000
     58     -13.9539      1.00000
     59     -13.9519      1.00000
     60     -13.9375      1.00000
     61     -13.9345      1.00000
     62     -13.9304      1.00000
     63     -13.9049      1.00000
     64     -13.5118      1.00000
     65     -13.4601      1.00000
     66     -13.3910      1.00000
     67     -13.3204      1.00000
     68     -13.2723      1.00000
     69     -13.2343      1.00000
     70     -12.6832      1.00000
     71     -12.6668      1.00000
     72     -12.6385      1.00000
     73     -12.6025      1.00000
     74     -12.5924      1.00000
     75     -12.5740      1.00000
     76     -11.8713      1.00000
     77     -11.8401      1.00000
     78     -11.7745      1.00000
     79     -11.7388      1.00000
     80     -11.7232      1.00000
     81     -11.6888      1.00000
     82     -11.6803      1.00000
     83     -11.6385      1.00000
     84     -11.6054      1.00000
     85     -11.5811      1.00000
     86     -11.5106      1.00000
     87     -11.4753      1.00000
     88     -11.4302      1.00000
     89     -11.3670      1.00000
     90     -11.3158      1.00000
     91     -11.1811      1.00000
     92     -11.0949      1.00000
     93     -11.0118      1.00000
     94     -10.8298      1.00000
     95     -10.8274      1.00000
     96     -10.8150      1.00000
     97     -10.7748      1.00000
     98     -10.7478      1.00000
     99     -10.6632      1.00000
    100     -10.2669      1.00000
    101     -10.2177      1.00000
    102     -10.1952      1.00000
    103     -10.1794      1.00000
    104     -10.1439      1.00000
    105     -10.0887      1.00000
    106     -10.0438      1.00000
    107     -10.0330      1.00000
    108     -10.0173      1.00000
    109      -9.9952      1.00000
    110      -9.9810      1.00000
    111      -9.9740      1.00000
    112      -9.9223      1.00000
    113      -9.8962      1.00000
    114      -9.8646      1.00000
    115      -9.8578      1.00000
    116      -9.8409      1.00000
    117      -9.8250      1.00000
    118      -9.8083      1.00000
    119      -9.8053      1.00000
    120      -9.7965      1.00000
    121      -9.7905      1.00000
    122      -9.7635      1.00000
    123      -9.7551      1.00000
    124      -9.7415      1.00000
    125      -9.7313      1.00000
    126      -9.6886      1.00000
    127      -9.6654      1.00000
    128      -9.6319      1.00000
    129      -9.5108      1.00000
    130      -9.4272      1.00000
    131      -9.4123      1.00000
    132      -9.3707      1.00000
    133      -9.3429      1.00000
    134      -9.3275      1.00000
    135      -9.2728      1.00000
    136      -9.2529      1.00000
    137      -9.2376      1.00000
    138      -9.1611      1.00000
    139      -9.1480      1.00000
    140      -9.1429      1.00000
    141      -9.1371      1.00000
    142      -9.1325      1.00000
    143      -9.1216      1.00000
    144      -9.1096      1.00000
    145      -9.0964      1.00000
    146      -9.0871      1.00000
    147      -9.0757      1.00000
    148      -8.9461      1.00000
    149      -8.9378      1.00000
    150      -8.8935      1.00000
    151      -8.8024      1.00000
    152      -8.7733      1.00000
    153      -8.7656      1.00000
    154      -8.6462      1.00000
    155      -8.6036      1.00000
    156      -8.4894      1.00000
    157      -8.4696      1.00000
    158      -8.4412      1.00000
    159      -8.4284      1.00000
    160      -8.4198      1.00000
    161      -8.3750      1.00000
    162      -8.3644      1.00000
    163      -8.2949      1.00000
    164      -8.2879      1.00000
    165      -8.2574      1.00000
    166      -8.0504      1.00000
    167      -7.9507      1.00000
    168      -7.9397      1.00000
    169      -7.9027      1.00000
    170      -7.8791      1.00000
    171      -7.8677      1.00000
    172      -7.8557      1.00000
    173      -7.8204      1.00000
    174      -7.7799      1.00000
    175      -7.5686      1.00000
    176      -7.5386      1.00000
    177      -7.4350      1.00000
    178      -7.2834      1.00000
    179      -7.1050      1.00000
    180      -7.1028      1.00000
    181      -7.0977      1.00000
    182      -7.0935      1.00000
    183      -7.0715      1.00000
    184      -7.0561      1.00000
    185      -6.9450      1.00000
    186      -6.9040      1.00000
    187      -6.8495      1.00000
    188      -6.7384      1.00000
    189      -6.6326      1.00000
    190      -6.5921      1.00000
    191      -6.5519      1.00000
    192      -6.5478      1.00000
    193      -6.4154      1.00000
    194      -6.3876      1.00000
    195      -6.3799      1.00000
    196      -6.3409      1.00000
    197      -6.2836      1.00000
    198      -6.2223      1.00000
    199      -6.1298      1.00000
    200      -6.0504      1.00000
    201      -6.0158      1.00000
    202      -6.0055      1.00000
    203      -5.9628      1.00000
    204      -5.9226      1.00000
    205      -5.8981      1.00000
    206      -5.8827      1.00000
    207      -5.8667      1.00000
    208      -5.8341      1.00000
    209      -5.8040      1.00000
    210      -5.7676      1.00000
    211      -5.7510      1.00000
    212      -5.7033      1.00000
    213      -5.6887      1.00000
    214      -5.6657      1.00000
    215      -5.6426      1.00000
    216      -5.6245      1.00000
    217      -5.6120      1.00000
    218      -5.5730      1.00000
    219      -5.5287      1.00000
    220      -5.4776      1.00000
    221      -5.4555      1.00000
    222      -5.4451      1.00000
    223      -5.4401      1.00000
    224      -5.4294      1.00000
    225      -5.4283      1.00000
    226      -5.4218      1.00000
    227      -5.4026      1.00000
    228      -5.3457      1.00000
    229      -5.3455      1.00000
    230      -5.3290      1.00000
    231      -5.3197      1.00000
    232      -5.3171      1.00000
    233      -5.3073      1.00000
    234      -5.2563      1.00000
    235      -2.4232      0.00000
    236      -1.9492      0.00000
    237      -1.9082      0.00000
    238      -1.8426      0.00000
    239      -1.7202      0.00000
    240      -1.7110      0.00000
    241      -1.6918      0.00000
    242      -1.6366      0.00000
    243      -1.6168      0.00000
    244      -1.5197      0.00000
    245      -0.8085      0.00000
    246      -0.7706      0.00000
    247      -0.6211      0.00000
    248      -0.4903      0.00000
    249      -0.3995      0.00000
    250      -0.3634      0.00000
    251      -0.2007      0.00000
    252      -0.1996      0.00000
    253      -0.1778      0.00000
    254      -0.1734      0.00000
    255      -0.1656      0.00000
    256      -0.1605      0.00000
    257      -0.1327      0.00000
    258      -0.0839      0.00000
    259       0.0417      0.00000
    260       0.0857      0.00000
    261       0.1453      0.00000
    262       0.3331      0.00000
    263       0.3871      0.00000
    264       0.4782      0.00000
    265       0.7029      0.00000
    266       0.8095      0.00000
    267       0.8689      0.00000
    268       0.9094      0.00000
    269       1.0736      0.00000
    270       1.1672      0.00000
    271       1.2102      0.00000
    272       1.2911      0.00000
    273       1.3403      0.00000
    274       1.4994      0.00000
    275       1.5344      0.00000
    276       1.5783      0.00000
    277       1.6183      0.00000
    278       1.6823      0.00000
    279       1.7068      0.00000
    280       1.7303      0.00000
    281       1.7726      0.00000
    282       1.8100      0.00000
    283       1.8252      0.00000
    284       1.8420      0.00000
    285       1.8835      0.00000
    286       1.8974      0.00000
    287       1.9251      0.00000
    288       1.9302      0.00000
    289       1.9812      0.00000
    290       2.0043      0.00000
    291       2.0252      0.00000
    292       2.0614      0.00000
    293       2.1160      0.00000
    294       2.1615      0.00000
    295       2.1941      0.00000
    296       2.2655      0.00000
    297       2.3338      0.00000
    298       2.3836      0.00000
    299       2.4325      0.00000
    300       2.4737      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
-50.731  -0.022   0.042  11.695   0.004  -0.021   0.088   0.035
 -0.022 -50.716   0.030   0.004  11.692  -0.015   0.016   0.042
  0.042   0.030 -50.881  -0.021  -0.015  11.751   0.079   0.016
 11.695   0.004  -0.021   4.074  -0.002   0.004  -0.034  -0.016
  0.004  11.692  -0.015  -0.002   4.076   0.003  -0.000  -0.021
 -0.021  -0.015  11.751   0.004   0.003   4.052  -0.035  -0.000
  0.088   0.016   0.079  -0.034  -0.000  -0.035 -10.236   0.062
  0.035   0.042   0.016  -0.016  -0.021  -0.000   0.062 -10.080
 -0.033   0.019  -0.053   0.016  -0.014   0.020  -0.016  -0.064
  0.016   0.077   0.056  -0.000  -0.034  -0.025   0.052   0.056
 -0.019   0.011   0.081   0.014  -0.005  -0.034  -0.051   0.045
  0.086   0.016   0.077  -0.033  -0.000  -0.034 -10.617   0.062
  0.034   0.040   0.016  -0.016  -0.021  -0.000   0.062 -10.463
 -0.032   0.018  -0.052   0.016  -0.013   0.019  -0.016  -0.063
  0.016   0.075   0.055  -0.000  -0.033  -0.024   0.052   0.055
 -0.018   0.010   0.079   0.014  -0.004  -0.033  -0.050   0.044
 -0.022  -0.015  -0.034   0.008   0.005   0.007  -0.013  -0.000
 -0.045  -0.032  -0.069   0.015   0.011   0.015  -0.025  -0.001
 pseudopotential strength for first ion, spin component:           2
-48.635  -0.091  -0.140  10.723   0.037   0.062   0.074   0.031
 -0.091 -48.571  -0.100   0.037  10.698   0.044   0.043   0.028
 -0.140  -0.100 -49.160   0.062   0.044  10.951   0.035   0.043
 10.723   0.037   0.062   4.383  -0.013  -0.016  -0.024  -0.012
  0.037  10.698   0.044  -0.013   4.392  -0.011  -0.013  -0.012
  0.062   0.044  10.951  -0.016  -0.011   4.319  -0.009  -0.013
  0.074   0.043   0.035  -0.024  -0.013  -0.009  -8.495  -0.161
  0.031   0.028   0.043  -0.012  -0.012  -0.013  -0.161  -8.273
 -0.014   0.006  -0.047   0.005  -0.006   0.015   0.062   0.081
  0.043   0.044   0.025  -0.013  -0.015  -0.006  -0.187  -0.136
 -0.017  -0.003   0.051   0.012   0.003  -0.017   0.072  -0.022
  0.072   0.042   0.034  -0.024  -0.013  -0.009  -8.901  -0.158
  0.030   0.028   0.042  -0.012  -0.012  -0.013  -0.158  -8.682
 -0.014   0.006  -0.046   0.005  -0.006   0.015   0.061   0.081
  0.042   0.043   0.024  -0.013  -0.015  -0.006  -0.184  -0.134
 -0.017  -0.003   0.050   0.012   0.003  -0.017   0.071  -0.022
 -0.010  -0.007  -0.021   0.004   0.003   0.004   0.033   0.019
 -0.021  -0.015  -0.042   0.009   0.006   0.009   0.065   0.037
 total augmentation occupancy for first ion, spin component:           1
  1.988  -0.000  -0.000  -0.046   0.001   0.001   0.022   0.011  -0.019   0.014   0.024  -0.024  -0.012   0.018  -0.017  -0.022
 -0.000   1.988  -0.000   0.001  -0.047   0.001   0.014   0.008  -0.012   0.012   0.018  -0.017  -0.009   0.012  -0.012  -0.016
 -0.000  -0.000   1.987   0.001   0.001  -0.046   0.068   0.009  -0.010   0.048   0.010  -0.064  -0.013   0.012  -0.045  -0.011
 -0.046   0.001   0.001   0.207   0.016   0.055   0.238   0.079  -0.203  -0.040   0.242  -0.308  -0.138   0.249  -0.008  -0.258
  0.001  -0.047   0.001   0.016   0.196   0.039  -0.040   0.074  -0.099   0.266   0.198  -0.008  -0.123   0.114  -0.303  -0.219
  0.001   0.001  -0.046   0.055   0.039   0.277   0.802  -0.304  -0.001   0.569   0.214  -0.915   0.202   0.062  -0.649  -0.249
  0.022   0.014   0.068   0.238  -0.040   0.802   7.350  -1.132  -0.938   0.272   1.383  -6.759   0.117   1.187  -1.246  -1.102
  0.011   0.008   0.009   0.079   0.074  -0.304  -1.132   6.974  -0.410  -0.462   0.012   0.164  -6.069   0.997  -0.231  -0.299
 -0.019  -0.012  -0.010  -0.203  -0.099  -0.001  -0.938  -0.410   5.409   0.180   1.269   1.175   1.024  -4.314  -0.028  -0.223
  0.014   0.012   0.048  -0.040   0.266   0.569   0.272  -0.462   0.180   7.161   1.469  -1.246  -0.259  -0.005  -5.889  -1.271
  0.024   0.018   0.010   0.242   0.198   0.214   1.383   0.012   1.269   1.469   3.771  -1.096  -0.346  -0.204  -1.275  -3.434
 -0.024  -0.017  -0.064  -0.308  -0.008  -0.915  -6.759   0.164   1.175  -1.246  -1.096   7.289   0.685  -1.476   2.089   0.906
 -0.012  -0.009  -0.013  -0.138  -0.123   0.202   0.117  -6.069   1.024  -0.259  -0.346   0.685   6.234  -1.499   0.873   0.579
  0.018   0.012   0.012   0.249   0.114   0.062   1.187   0.997  -4.314  -0.005  -0.204  -1.476  -1.499   4.330  -0.089  -0.648
 -0.017  -0.012  -0.045  -0.008  -0.303  -0.649  -1.246  -0.231  -0.028  -5.889  -1.275   2.089   0.873  -0.089   5.829   1.197
 -0.022  -0.016  -0.011  -0.258  -0.219  -0.249  -1.102  -0.299  -0.223  -1.271  -3.434   0.906   0.579  -0.648   1.197   4.068
 -0.003  -0.002   0.040  -0.175  -0.124  -0.102  -1.100  -0.090   0.366  -0.781  -0.572   1.293   0.141  -0.413   0.918   0.617
  0.002   0.001  -0.021   0.014   0.010  -0.003   0.092   0.159  -0.070   0.066   0.009  -0.127  -0.104   0.038  -0.090   0.007
 total augmentation occupancy for first ion, spin component:           2
 -0.002   0.000  -0.000  -0.007   0.001  -0.000  -0.003  -0.003   0.006   0.006   0.001   0.003   0.003  -0.006  -0.006  -0.002
  0.000  -0.002  -0.000   0.001  -0.008  -0.000   0.006  -0.005  -0.003  -0.007  -0.003  -0.006   0.005   0.004   0.008   0.003
 -0.000  -0.000  -0.002  -0.001  -0.000  -0.007  -0.012   0.001   0.003  -0.008  -0.006   0.012  -0.002  -0.003   0.009   0.007
 -0.007   0.001  -0.001   0.010  -0.003  -0.004  -0.004  -0.054  -0.016  -0.098  -0.009   0.019   0.044   0.001   0.070   0.011
  0.001  -0.008  -0.000  -0.003   0.012  -0.003  -0.098  -0.014   0.050   0.064   0.028   0.070   0.017  -0.035  -0.030  -0.013
 -0.000  -0.000  -0.007  -0.004  -0.003   0.029   0.131  -0.326   0.077   0.093   0.094  -0.058   0.217  -0.058  -0.041  -0.051
 -0.003   0.006  -0.012  -0.004  -0.098   0.131   3.077  -2.573   0.023  -2.049   0.761  -1.535   1.791   0.051   1.422  -0.457
 -0.003  -0.005   0.001  -0.054  -0.014  -0.326  -2.573   3.647   1.070  -1.497  -0.781   1.836  -1.933  -0.721   1.017   0.569
  0.006  -0.003   0.003  -0.016   0.050   0.077   0.023   1.070   3.371   0.833   2.388   0.024  -0.698  -1.704  -0.693  -1.592
  0.006  -0.007  -0.008  -0.098   0.064   0.093  -2.049  -1.497   0.833   4.510   1.010   1.422   0.980  -0.687  -2.530  -0.741
  0.001  -0.003  -0.006  -0.009   0.028   0.094   0.761  -0.781   2.388   1.010   1.591  -0.458   0.530  -1.576  -0.733  -0.545
  0.003  -0.006   0.012   0.019   0.070  -0.058  -1.535   1.836   0.024   1.422  -0.458   0.588  -1.306  -0.006  -1.038   0.283
  0.003   0.005  -0.002   0.044   0.017   0.217   1.791  -1.933  -0.698   0.980   0.530  -1.306   0.908   0.505  -0.716  -0.395
 -0.006   0.004  -0.003   0.001  -0.035  -0.058   0.051  -0.721  -1.704  -0.687  -1.576  -0.006   0.505   0.751   0.519   1.105
 -0.006   0.008   0.009   0.070  -0.030  -0.041   1.422   1.017  -0.693  -2.530  -0.733  -1.038  -0.716   0.519   1.314   0.502
 -0.002   0.003   0.007   0.011  -0.013  -0.051  -0.457   0.569  -1.592  -0.741  -0.545   0.283  -0.395   1.105   0.502  -0.045
  0.004   0.003   0.007  -0.001  -0.001  -0.033  -0.023   0.095  -0.004  -0.017  -0.061   0.062  -0.025  -0.037   0.044   0.081
 -0.002  -0.001  -0.003   0.002   0.001   0.006  -0.052   0.154  -0.051  -0.037  -0.020  -0.009  -0.124   0.062  -0.006  -0.020


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.323   6.397   5.024  11.744
  2        0.212   6.208   4.956  11.376
  3        0.424   0.455   9.893  10.772
  4        0.424   0.455   9.893  10.772
  5        0.422   0.456   9.894  10.772
  6        0.420   0.446   9.892  10.758
  7        0.420   0.447   9.893  10.761
  8        0.420   0.446   9.892  10.758
  9        0.641   0.047   0.000   0.688
 10        0.642   0.047   0.000   0.689
 11        0.642   0.047   0.000   0.689
 12        0.642   0.047   0.000   0.689
 13        0.642   0.047   0.000   0.689
 14        0.642   0.047   0.000   0.689
 15        0.642   0.047   0.000   0.688
 16        0.642   0.047   0.000   0.689
 17        0.642   0.047   0.000   0.689
 18        0.641   0.047   0.000   0.688
 19        0.642   0.047   0.000   0.689
 20        0.642   0.047   0.000   0.689
 21        0.642   0.047   0.000   0.689
 22        0.641   0.047   0.000   0.688
 23        0.641   0.047   0.000   0.688
 24        0.641   0.047   0.000   0.688
 25        0.641   0.047   0.000   0.688
 26        0.641   0.047   0.000   0.688
 27        0.642   0.047   0.000   0.689
 28        0.641   0.047   0.000   0.688
 29        0.642   0.047   0.000   0.689
 30        0.642   0.047   0.000   0.689
 31        0.641   0.047   0.000   0.688
 32        0.641   0.047   0.000   0.688
 33        0.870   1.763   0.000   2.633
 34        0.872   1.768   0.000   2.640
 35        0.871   1.767   0.000   2.638
 36        0.871   1.767   0.000   2.638
 37        0.871   1.767   0.000   2.638
 38        0.871   1.767   0.000   2.638
 39        0.870   1.765   0.000   2.635
 40        0.871   1.767   0.000   2.638
 41        0.872   1.768   0.000   2.640
 42        0.870   1.763   0.000   2.633
 43        0.871   1.767   0.000   2.638
 44        0.871   1.767   0.000   2.638
 45        0.872   1.769   0.000   2.641
 46        0.870   1.764   0.000   2.633
 47        0.871   1.767   0.000   2.638
 48        0.871   1.767   0.000   2.638
 49        0.871   1.767   0.000   2.638
 50        0.871   1.767   0.000   2.638
 51        0.872   1.769   0.000   2.641
 52        0.870   1.764   0.000   2.633
 53        0.870   1.764   0.000   2.634
 54        0.871   1.768   0.000   2.639
 55        0.871   1.768   0.000   2.639
 56        0.871   1.768   0.000   2.639
 57        0.863   1.684   0.000   2.547
 58        0.866   1.767   0.000   2.632
 59        0.861   1.687   0.000   2.548
 60        0.865   1.766   0.000   2.631
 61        0.862   1.688   0.000   2.550
 62        0.865   1.768   0.000   2.633
 63        0.860   1.685   0.000   2.545
 64        0.865   1.762   0.000   2.627
 65        0.863   1.684   0.000   2.547
 66        0.866   1.767   0.000   2.632
 67        0.861   1.687   0.000   2.548
 68        0.865   1.766   0.000   2.631
 69        0.860   1.685   0.000   2.546
 70        0.865   1.764   0.000   2.629
 71        0.861   1.686   0.000   2.547
 72        0.866   1.764   0.000   2.630
 73        0.861   1.686   0.000   2.547
 74        0.866   1.764   0.000   2.630
 75        0.860   1.685   0.000   2.546
 76        0.865   1.764   0.000   2.629
 77        0.860   1.685   0.000   2.545
 78        0.865   1.765   0.000   2.630
 79        0.861   1.687   0.000   2.548
 80        0.866   1.766   0.000   2.632
 81        1.552   3.453   0.000   5.005
 82        1.547   3.462   0.000   5.010
 83        1.572   3.554   0.000   5.127
 84        1.570   3.568   0.000   5.138
 85        1.567   3.573   0.000   5.140
 86        1.567   3.572   0.000   5.138
 87        1.566   3.574   0.000   5.141
 88        1.566   3.574   0.000   5.141
 89        1.569   3.570   0.000   5.139
 90        1.566   3.576   0.000   5.143
 91        1.570   3.568   0.000   5.138
 92        1.572   3.554   0.000   5.127
 93        1.567   3.573   0.000   5.140
 94        1.567   3.572   0.000   5.138
 95        1.564   3.583   0.000   5.147
 96        1.568   3.564   0.000   5.132
 97        1.566   3.572   0.000   5.138
 98        1.566   3.571   0.000   5.138
 99        1.566   3.571   0.000   5.138
100        1.566   3.572   0.000   5.138
101        1.564   3.583   0.000   5.147
102        1.568   3.564   0.000   5.132
103        1.568   3.567   0.000   5.134
104        1.565   3.581   0.000   5.145
105        1.566   3.573   0.000   5.139
106        1.566   3.573   0.000   5.139
107        1.604   3.305   0.000   4.909
------------------------------------------------
tot      102.396 196.174  69.338 367.907
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.019   0.030   2.599   2.648
  2        0.023   0.051   4.302   4.376
  3        0.001   0.001   0.001   0.003
  4        0.001   0.001   0.001   0.003
  5        0.002   0.003   0.002   0.007
  6        0.001   0.001   0.003   0.005
  7        0.001   0.001   0.003   0.005
  8        0.001   0.001   0.003   0.005
  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  -0.001   0.000  -0.001
 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   0.000   0.000   0.000
 40       -0.000   0.000   0.000   0.000
 41       -0.000  -0.000   0.000  -0.000
 42        0.000  -0.001   0.000  -0.001
 43        0.000  -0.000   0.000  -0.000
 44        0.000  -0.000   0.000  -0.000
 45        0.000   0.002   0.000   0.002
 46        0.000   0.002   0.000   0.002
 47        0.000   0.000   0.000   0.000
 48        0.000   0.000   0.000   0.000
 49        0.000   0.000   0.000   0.000
 50        0.000   0.000   0.000   0.000
 51        0.000   0.002   0.000   0.002
 52        0.000   0.002   0.000   0.002
 53        0.000   0.002   0.000   0.002
 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        0.001   0.003   0.000   0.003
 58        0.000   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  -0.000   0.000  -0.000
 63        0.002   0.008   0.000   0.009
 64       -0.000   0.001   0.000   0.001
 65        0.001   0.003   0.000   0.003
 66        0.000   0.002   0.000   0.002
 67       -0.000  -0.000   0.000  -0.000
 68        0.000   0.000   0.000   0.000
 69        0.002   0.012   0.000   0.014
 70        0.000  -0.001   0.000  -0.000
 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        0.002   0.012   0.000   0.014
 76        0.000  -0.001   0.000  -0.000
 77        0.002   0.012   0.000   0.014
 78        0.000   0.000   0.000   0.001
 79       -0.000   0.000   0.000  -0.000
 80        0.000   0.000   0.000   0.000
 81        0.002   0.029   0.000   0.031
 82        0.005   0.063   0.000   0.068
 83        0.002   0.007   0.000   0.010
 84        0.000   0.005   0.000   0.005
 85        0.000   0.000   0.000   0.000
 86        0.000   0.001   0.000   0.001
 87        0.000  -0.001   0.000  -0.001
 88        0.000  -0.001   0.000  -0.001
 89        0.003  -0.003   0.000  -0.000
 90        0.000   0.007   0.000   0.007
 91        0.000   0.005   0.000   0.005
 92        0.002   0.007   0.000   0.010
 93        0.000   0.000   0.000   0.000
 94        0.000   0.001   0.000   0.001
 95        0.003   0.024   0.000   0.028
 96        0.000   0.009   0.000   0.009
 97        0.000   0.001   0.000   0.001
 98        0.000   0.001   0.000   0.001
 99        0.000   0.001   0.000   0.001
100        0.000   0.001   0.000   0.001
101        0.003   0.024   0.000   0.028
102        0.000   0.009   0.000   0.009
103        0.000   0.009   0.000   0.009
104        0.003   0.024   0.000   0.027
105        0.000   0.001   0.000   0.001
106        0.000   0.001   0.000   0.001
107        0.001   0.072   0.000   0.073
------------------------------------------------
tot        0.086   0.451   6.915   7.452
 
    FORLOC:  cpu time    0.1080: real time    0.1084
    FORNL :  cpu time   21.7734: real time   21.7869
    STRESS:  cpu time   31.5940: real time   31.6212
    FORCOR:  cpu time    0.6720: real time    0.6719
    OFIELD:  cpu time    0.0040: real time    0.0022

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

         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)   -5.54171

 E6    (eV) :    -3.7557
 E8    (eV) :    -1.7860
 % E8        : 32.23
    FORVDW:  cpu time    0.5880: real time    0.5925

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   282.17936   282.17936   282.17936
  Ewald   11048.79446 11450.27694 11538.17147   433.57779  -125.17464   309.73291
  Hartree 20905.71884 21137.12260 21331.33933   247.77611  -277.22729   177.33378
  E(xc)   -2193.35995 -2192.35813 -2193.09988     1.07224     1.06031     0.76359
  Local  -36954.38816-37570.21970-37868.44337  -665.93444   425.43041  -476.07467
  n-local -1152.32897 -1158.55932 -1157.70822    -0.90838    -1.21622    -0.63124
  augment   593.66388   597.40004   598.22355    -0.88709    -1.17781    -0.64890
  Kinetic  7464.72277  7449.43176  7464.50978   -15.67332   -21.53992   -11.17162
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -3.20200    -3.20721    -3.22331    -0.01583     0.02303    -0.01135
  -------------------------------------------------------------------------------------
  Total      -8.19976    -7.93365    -8.05127    -0.99292     0.17787    -0.70749
  in kB      -2.94286    -2.84736    -2.88957    -0.35636     0.06384    -0.25391
  external pressure =       -2.89 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     4464.18
      direct lattice vectors                 reciprocal lattice vectors
    18.420200000  0.000000000  0.000000000     0.054288227 -0.031627207 -0.022439903
     9.335173132 16.023861883  0.000000000     0.000000000  0.062406928 -0.021839476
     9.335173132  5.292852985 15.124478732     0.000000000  0.000000000  0.066117981

  length of vectors
    18.420200000 18.544800000 18.544800000     0.066716123  0.066117981  0.066117981


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.640E+03 -.420E+03 -.298E+03   -.640E+03 0.418E+03 0.296E+03   -.243E+00 0.286E+01 0.203E+01
   -.676E+03 0.423E+03 0.300E+03   0.673E+03 -.422E+03 -.299E+03   0.307E+01 -.190E+01 -.135E+01
   -.681E+02 0.733E+03 -.203E+03   0.673E+02 -.733E+03 0.203E+03   0.730E+00 -.297E+00 -.465E+00
   -.681E+02 0.506E+02 0.759E+03   0.673E+02 -.501E+02 -.758E+03   0.729E+00 -.538E+00 -.125E+00
   -.648E+03 -.332E+03 -.235E+03   0.647E+03 0.332E+03 0.236E+03   0.123E+01 -.627E+00 -.445E+00
   0.107E+02 -.649E+03 0.248E+03   -.107E+02 0.647E+03 -.247E+03   -.394E-01 0.201E+01 -.974E+00
   0.570E+03 0.322E+03 0.228E+03   -.568E+03 -.321E+03 -.228E+03   -.193E+01 -.108E+01 -.769E+00
   0.107E+02 0.192E+02 -.695E+03   -.107E+02 -.189E+02 0.692E+03   -.357E-01 -.254E+00 0.222E+01
   0.435E+02 -.811E+02 -.144E+02   -.435E+02 0.869E+02 0.130E+02   -.551E-01 -.572E+01 0.140E+01
   -.423E+02 0.861E+02 -.141E+01   0.467E+02 -.895E+02 -.560E+00   -.446E+01 0.333E+01 0.198E+01
   0.441E+02 0.250E+02 0.770E+02   -.489E+02 -.277E+02 -.793E+02   0.471E+01 0.267E+01 0.234E+01
   -.489E+02 -.263E+02 -.747E+02   0.493E+02 0.264E+02 0.806E+02   -.394E+00 -.130E+00 -.588E+01
   -.882E+00 0.556E+02 -.742E+02   0.949E+00 -.560E+02 0.801E+02   -.684E-01 0.408E+00 -.589E+01
   -.877E+00 -.517E+02 0.769E+02   0.944E+00 0.571E+02 -.793E+02   -.680E-01 -.542E+01 0.233E+01
   0.926E+02 -.466E+01 -.322E+01   -.976E+02 0.222E+01 0.148E+01   0.507E+01 0.244E+01 0.173E+01
   -.939E+02 -.392E+01 -.290E+01   0.989E+02 0.136E+01 0.109E+01   -.501E+01 0.256E+01 0.181E+01
   -.423E+02 0.271E+02 0.818E+02   0.467E+02 -.301E+02 -.843E+02   -.446E+01 0.297E+01 0.249E+01
   0.435E+02 -.404E+02 -.718E+02   -.435E+02 0.410E+02 0.777E+02   -.554E-01 -.567E+00 -.586E+01
   0.442E+02 0.809E+02 -.183E+01   -.489E+02 -.840E+02 0.826E-01   0.471E+01 0.309E+01 0.175E+01
   -.489E+02 -.792E+02 -.835E-01   0.493E+02 0.848E+02 -.174E+01   -.395E+00 -.560E+01 0.182E+01
   -.406E+02 0.828E+02 0.549E+01   0.405E+02 -.885E+02 -.411E+01   0.819E-01 0.573E+01 -.138E+01
   0.454E+02 -.811E+02 -.623E+01   -.500E+02 0.844E+02 0.801E+01   0.456E+01 -.328E+01 -.178E+01
   0.466E+02 0.251E+02 0.747E+02   -.470E+02 -.253E+02 -.806E+02   0.385E+00 0.125E+00 0.589E+01
   -.465E+02 -.256E+02 -.754E+02   0.512E+02 0.283E+02 0.777E+02   -.473E+01 -.267E+01 -.233E+01
   -.465E+02 -.796E+02 0.741E+00   0.513E+02 0.827E+02 0.100E+01   -.473E+01 -.308E+01 -.174E+01
   0.466E+02 0.788E+02 -.979E+00   -.470E+02 -.844E+02 0.281E+01   0.387E+00 0.560E+01 -.183E+01
   -.406E+02 0.325E+02 0.763E+02   0.405E+02 -.331E+02 -.822E+02   0.826E-01 0.588E+00 0.587E+01
   0.454E+02 -.327E+02 -.745E+02   -.500E+02 0.354E+02 0.770E+02   0.456E+01 -.276E+01 -.251E+01
   0.920E+02 -.301E+01 -.203E+01   -.970E+02 0.557E+01 0.384E+01   0.500E+01 -.256E+01 -.181E+01
   -.924E+02 -.208E+00 -.250E+00   0.975E+02 0.264E+01 0.198E+01   -.507E+01 -.244E+01 -.173E+01
   0.132E+01 -.539E+02 0.747E+02   -.140E+01 0.543E+02 -.806E+02   0.770E-01 -.392E+00 0.589E+01
   0.132E+01 0.527E+02 -.755E+02   -.139E+01 -.582E+02 0.779E+02   0.769E-01 0.543E+01 -.232E+01
   0.111E+03 -.168E+03 -.556E+02   -.111E+03 0.170E+03 0.554E+02   0.235E+00 -.189E+01 0.170E+00
   -.762E+02 0.198E+03 -.254E+02   0.774E+02 -.199E+03 0.247E+02   -.123E+01 0.135E+01 0.681E+00
   0.805E+02 0.456E+02 0.179E+03   -.819E+02 -.464E+02 -.180E+03   0.139E+01 0.786E+00 0.107E+01
   -.123E+03 -.663E+02 -.152E+03   0.123E+03 0.665E+02 0.154E+03   -.432E+00 -.223E+00 -.186E+01
   -.200E+01 0.138E+03 -.151E+03   0.201E+01 -.138E+03 0.153E+03   -.501E-02 0.487E+00 -.188E+01
   -.200E+01 -.966E+02 0.180E+03   0.201E+01 0.983E+02 -.181E+03   -.539E-02 -.161E+01 0.108E+01
   0.202E+03 -.316E+02 -.222E+02   -.204E+03 0.310E+02 0.218E+02   0.172E+01 0.523E+00 0.372E+00
   -.204E+03 -.292E+02 -.210E+02   0.206E+03 0.285E+02 0.205E+02   -.181E+01 0.674E+00 0.476E+00
   -.762E+02 0.415E+02 0.195E+03   0.774E+02 -.426E+02 -.196E+03   -.123E+01 0.109E+01 0.105E+01
   0.111E+03 -.108E+03 -.140E+03   -.111E+03 0.108E+03 0.142E+03   0.235E+00 -.462E+00 -.184E+01
   0.806E+02 0.184E+03 -.161E+02   -.820E+02 -.185E+03 0.158E+02   0.139E+01 0.127E+01 0.387E+00
   -.123E+03 -.165E+03 -.122E+02   0.124E+03 0.167E+03 0.118E+02   -.433E+00 -.183E+01 0.404E+00
   -.991E+02 0.176E+03 0.123E+02   0.993E+02 -.178E+03 -.120E+02   -.250E+00 0.184E+01 -.329E+00
   0.887E+02 -.184E+03 -.142E+02   -.901E+02 0.186E+03 0.146E+02   0.136E+01 -.131E+01 -.406E+00
   0.112E+03 0.613E+02 0.154E+03   -.112E+03 -.615E+02 -.156E+03   0.371E+00 0.173E+00 0.191E+01
   -.915E+02 -.498E+02 -.175E+03   0.930E+02 0.506E+02 0.176E+03   -.146E+01 -.814E+00 -.102E+01
   -.916E+02 -.182E+03 0.110E+02   0.931E+02 0.183E+03 -.106E+02   -.146E+01 -.123E+01 -.430E+00
   0.112E+03 0.165E+03 0.710E+01   -.113E+03 -.167E+03 -.663E+01   0.370E+00 0.186E+01 -.469E+00
   -.990E+02 0.697E+02 0.162E+03   0.993E+02 -.700E+02 -.164E+03   -.250E+00 0.297E+00 0.184E+01
   0.888E+02 -.743E+02 -.169E+03   -.901E+02 0.751E+02 0.170E+03   0.136E+01 -.815E+00 -.110E+01
   0.201E+03 0.345E+01 0.268E+01   -.203E+03 -.284E+01 -.225E+01   0.176E+01 -.604E+00 -.427E+00
   -.203E+03 0.845E+01 0.577E+01   0.204E+03 -.792E+01 -.540E+01   -.173E+01 -.530E+00 -.376E+00
   0.242E+01 -.132E+03 0.154E+03   -.244E+01 0.132E+03 -.156E+03   0.217E-01 -.413E+00 0.192E+01
   0.242E+01 0.102E+03 -.175E+03   -.244E+01 -.104E+03 0.176E+03   0.220E-01 0.167E+01 -.102E+01
   0.176E+03 0.128E+03 -.232E+03   -.180E+03 -.130E+03 0.235E+03   0.459E+01 0.160E+01 -.313E+01
   0.617E+02 0.424E+02 -.972E+02   -.623E+02 -.427E+02 0.977E+02   0.660E+00 0.257E+00 -.490E+00
   -.209E+03 -.112E+03 0.160E+03   0.213E+03 0.114E+03 -.163E+03   -.407E+01 -.245E+01 0.331E+01
   -.720E+02 -.382E+02 0.529E+02   0.727E+02 0.386E+02 -.534E+02   -.648E+00 -.387E+00 0.528E+00
   -.104E+02 0.233E+03 0.166E+03   0.102E+02 -.238E+03 -.169E+03   0.148E+00 0.475E+01 0.337E+01
   -.462E+01 0.785E+02 0.557E+02   0.460E+01 -.792E+02 -.563E+02   0.170E-01 0.776E+00 0.551E+00
   -.543E+01 -.245E+03 -.174E+03   0.514E+01 0.249E+03 0.177E+03   0.297E+00 -.463E+01 -.328E+01
   0.147E+01 -.880E+02 -.625E+02   -.152E+01 0.886E+02 0.629E+02   0.351E-01 -.580E+00 -.412E+00
   0.176E+03 -.177E+03 0.197E+03   -.180E+03 0.179E+03 -.200E+03   0.459E+01 -.242E+01 0.254E+01
   0.617E+02 -.778E+02 0.721E+02   -.624E+02 0.781E+02 -.725E+02   0.660E+00 -.377E+00 0.405E+00
   -.209E+03 0.114E+03 -.159E+03   0.213E+03 -.117E+03 0.162E+03   -.407E+01 0.231E+01 -.341E+01
   -.720E+02 0.373E+02 -.535E+02   0.727E+02 -.377E+02 0.540E+02   -.648E+00 0.371E+00 -.538E+00
   -.185E+03 -.113E+03 0.151E+03   0.189E+03 0.115E+03 -.154E+03   -.413E+01 -.255E+01 0.298E+01
   -.515E+02 -.363E+02 0.405E+02   0.520E+02 0.367E+02 -.409E+02   -.530E+00 -.365E+00 0.409E+00
   0.189E+03 0.109E+03 -.157E+03   -.193E+03 -.111E+03 0.160E+03   0.393E+01 0.226E+01 -.322E+01
   0.584E+02 0.331E+02 -.501E+02   -.588E+02 -.334E+02 0.505E+02   0.481E+00 0.276E+00 -.395E+00
   0.189E+03 -.112E+03 0.155E+03   -.193E+03 0.114E+03 -.158E+03   0.393E+01 -.229E+01 0.319E+01
   0.583E+02 -.364E+02 0.479E+02   -.588E+02 0.367E+02 -.483E+02   0.479E+00 -.282E+00 0.391E+00
   -.185E+03 0.106E+03 -.156E+03   0.189E+03 -.108E+03 0.160E+03   -.413E+01 0.197E+01 -.339E+01
   -.514E+02 0.263E+02 -.477E+02   0.520E+02 -.265E+02 0.482E+02   -.530E+00 0.266E+00 -.480E+00
   0.330E+01 0.216E+03 0.153E+03   -.352E+01 -.221E+03 -.157E+03   0.217E+00 0.466E+01 0.331E+01
   0.184E+01 0.621E+02 0.441E+02   -.189E+01 -.628E+02 -.445E+02   0.384E-01 0.623E+00 0.442E+00
   0.529E+01 -.220E+03 -.156E+03   -.516E+01 0.224E+03 0.159E+03   -.136E+00 -.453E+01 -.322E+01
   0.344E+01 -.705E+02 -.500E+02   -.343E+01 0.710E+02 0.504E+02   -.960E-02 -.550E+00 -.391E+00
   -.657E+02 0.647E+01 0.453E+01   0.680E+02 -.651E+01 -.456E+01   -.231E+01 0.407E-01 0.265E-01
   -.665E+01 0.825E+01 0.585E+01   0.868E+01 -.926E+01 -.657E+01   -.203E+01 0.101E+01 0.717E+00
   0.212E+03 -.140E+03 -.520E+03   -.209E+03 0.181E+03 0.530E+03   -.305E+01 -.412E+02 -.985E+01
   0.157E+03 0.524E+03 -.167E+03   -.144E+03 -.562E+03 0.152E+03   -.136E+02 0.373E+02 0.150E+02
   -.137E+03 -.597E+02 0.494E+03   0.112E+03 0.455E+02 -.524E+03   0.249E+02 0.142E+02 0.299E+02
   -.460E+03 -.240E+03 -.409E+02   0.477E+03 0.248E+03 0.782E+02   -.163E+02 -.829E+01 -.373E+02
   -.283E+02 0.519E+03 -.287E+02   0.290E+02 -.538E+03 0.656E+02   -.696E+00 0.187E+02 -.369E+02
   -.284E+02 0.144E+03 0.499E+03   0.291E+02 -.116E+03 -.529E+03   -.700E+00 -.286E+02 0.299E+02
   0.290E+03 -.354E+03 -.251E+03   -.329E+03 0.345E+03 0.245E+03   0.397E+02 0.907E+01 0.645E+01
   -.349E+03 -.338E+03 -.240E+03   0.390E+03 0.335E+03 0.238E+03   -.410E+02 0.280E+01 0.197E+01
   0.157E+03 0.158E+02 0.550E+03   -.144E+03 -.423E+02 -.580E+03   -.136E+02 0.264E+02 0.303E+02
   0.212E+03 -.537E+03 0.397E+02   -.209E+03 0.560E+03 -.404E+01   -.306E+01 -.229E+02 -.357E+02
   -.137E+03 0.447E+03 -.220E+03   0.112E+03 -.480E+03 0.216E+03   0.249E+02 0.329E+02 0.349E+01
   -.460E+03 -.118E+03 -.213E+03   0.477E+03 0.156E+03 0.208E+03   -.163E+02 -.379E+02 0.449E+01
   -.400E+03 0.116E+03 0.227E+03   0.412E+03 -.154E+03 -.223E+03   -.118E+02 0.376E+02 -.398E+01
   -.880E+02 -.445E+03 0.216E+03   0.624E+02 0.478E+03 -.212E+03   0.256E+02 -.334E+02 -.378E+01
   0.429E+03 0.234E+03 0.405E+02   -.446E+03 -.243E+03 -.778E+02   0.164E+02 0.828E+01 0.373E+02
   0.102E+03 0.703E+02 -.478E+03   -.758E+02 -.567E+02 0.507E+03   -.257E+02 -.136E+02 -.296E+02
   0.101E+03 -.428E+03 0.224E+03   -.756E+02 0.460E+03 -.221E+03   -.257E+02 -.324E+02 -.309E+01
   0.429E+03 0.116E+03 0.208E+03   -.446E+03 -.153E+03 -.203E+03   0.164E+02 0.379E+02 -.452E+01
   -.400E+03 0.253E+03 0.343E+02   0.412E+03 -.262E+03 -.711E+02   -.118E+02 0.868E+01 0.368E+02
   -.879E+02 0.565E+02 -.491E+03   0.623E+02 -.419E+02 0.522E+03   0.256E+02 -.146E+02 -.303E+02
   0.334E+03 0.296E+03 0.210E+03   -.375E+03 -.290E+03 -.206E+03   0.412E+02 -.617E+01 -.436E+01
   -.304E+03 0.306E+03 0.217E+03   0.343E+03 -.300E+03 -.213E+03   -.390E+02 -.664E+01 -.473E+01
   0.165E+02 -.491E+03 0.415E+02   -.169E+02 0.509E+03 -.787E+02   0.468E+00 -.183E+02 0.372E+02
   0.166E+02 -.123E+03 -.477E+03   -.171E+02 0.939E+02 0.506E+03   0.483E+00 0.291E+02 -.296E+02
   0.776E+03 0.250E+03 0.177E+03   -.797E+03 -.263E+03 -.187E+03   0.210E+02 0.132E+02 0.940E+01
 -----------------------------------------------------------------------------------------------
   -.149E+02 -.125E+02 -.887E+01   -.114E-12 -.284E-12 -.142E-12   0.149E+02 0.125E+02 0.887E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.45770      6.12608      4.34663        -0.006825     -0.003590     -0.001817
     29.50781     15.00767     10.64857         0.001593     -0.002117     -0.002116
      9.25502      3.46980      4.43566         0.000509     -0.001927      0.001310
      9.25494      5.33306      1.81014         0.000560      0.000318     -0.000561
     10.84059      6.25904      4.44112         0.001706      0.002176      0.001100
     27.84542     17.85075     10.67980        -0.000072      0.000161      0.002082
     26.21314     15.07337     10.69494        -0.001930      0.000150     -0.001073
     27.84511     15.97677     13.32146         0.002581      0.001253     -0.000824
     23.25478      5.21419      7.19244         0.004177      0.001659      0.008871
     16.04492     17.37719      6.96816         0.004146     -0.001997      0.001495
     21.23747     12.19258     14.10924         0.000613     -0.000926      0.001198
     14.08017      8.09274      2.49178         0.003022      0.000224      0.002601
     18.61950     15.80754      2.48067        -0.001920      0.001073      0.002680
     18.61942      7.56333     14.10033        -0.001766      0.002395      0.000024
     25.47390      9.60816      6.81561        -0.007732     -0.002692     -0.001979
     11.35038      9.57113      6.79378        -0.006238     -0.003616     -0.002494
     16.04442     12.31698     14.10082         0.003635      0.001233     -0.002310
     23.25443      8.51087      2.54661         0.004317      0.008840     -0.001323
     21.23750     17.34421      6.84806         0.000929      0.000608     -0.001144
     14.08110      5.02406      6.81379         0.003010      0.002316     -0.000676
     14.18087     16.38944      8.31073         0.001806     -0.003135      0.002762
     21.36187      4.21368      8.49641         0.002540     -0.000566      0.009909
     22.99997     13.22902     12.66226         0.001363      0.000610     -0.002030
     15.84382      9.12692      1.04321         0.004419      0.001238      0.000631
     15.84482      3.99861      8.26838         0.004173      0.000682      0.001238
     23.00008     16.32098      8.30428         0.001669     -0.001905      0.001671
     14.18005     13.25770     12.72525         0.001802      0.001477     -0.004486
     21.36139      9.41106      1.17176         0.002488      0.009134     -0.003909
     25.50504     11.65183      8.26521        -0.008642     -0.001641     -0.000935
     11.38064     11.60952      8.23974        -0.005473     -0.002423     -0.001762
     18.55741      5.51874     12.65107        -0.000677      0.000423     -0.002600
     18.55741     13.76430      1.02960        -0.000727     -0.002163      0.001404
     23.25366      4.15457      7.44690         0.003898     -0.000962      0.006143
     15.22501     18.00018      7.32203         0.002215      0.001298      0.005032
     22.10328     12.68280     14.55262         0.000524     -0.001682      0.005642
     13.99668      8.06249      1.40613         0.000777     -0.000285      0.001270
     18.60663     15.89542      1.39514        -0.001832      0.003437     -0.001075
     18.60662      6.56773     14.54180        -0.002311     -0.000052      0.004313
     26.41820     10.05119      7.13082        -0.005516     -0.003063     -0.002769
     10.41916     10.03183      7.11961        -0.008968     -0.004561     -0.003059
     15.22447     12.85670     14.57200         0.002945      0.005051     -0.000165
     23.25325      8.40107      1.46241         0.004513      0.005121     -0.003394
     22.10356     17.92453      7.16384         0.000309      0.004370     -0.003701
     13.99743      3.98950      7.14425         0.000534     -0.000265     -0.001295
     14.18507     17.44959      8.06172        -0.001240     -0.001157      0.007291
     22.19917      3.59671      8.17181         0.005147     -0.003456      0.010191
     23.08322     13.25901     13.74791         0.003638      0.001097      0.002591
     14.97701      8.63784      0.60068         0.002418      0.000181      0.000768
     14.97782      3.41941      7.95336         0.002592      0.001127      0.000643
     23.08356     17.35544      7.97354         0.002792      0.002390      0.000262
     14.18438     13.37287     13.80812        -0.001857      0.006453     -0.003305
     22.19867      8.90097      0.69651         0.003876      0.008308     -0.006102
     26.43532     11.18912      7.93799        -0.004920     -0.002455     -0.000937
     10.43618     11.16699      7.92481        -0.006680     -0.002205     -0.001239
     18.57127      5.43229     13.73674         0.001597     -0.003899     -0.000207
     18.57126     14.76048      0.58939         0.001700     -0.001143     -0.002634
      6.99698      3.89181      6.15620         0.002941     -0.002641      0.004461
      5.89512      3.34678      7.00986         0.004390     -0.002664      0.005611
     11.82886      6.80572      1.69277         0.004551     -0.000681      0.002480
     12.88370      7.43160      0.82746         0.000434     -0.002005      0.002276
      9.31225      2.37299      1.68330        -0.004284      0.003500      0.001882
      9.28789      1.15053      0.81585        -0.000619      0.005201      0.003995
      9.21771      8.23233      5.84165        -0.006384     -0.002452     -0.002270
      9.20033      9.46010      6.71274        -0.007771     -0.003132     -0.002511
      6.99686      7.09634      1.64036         0.001877      0.004696     -0.003214
      5.89472      7.72187      0.84418         0.004153      0.004711     -0.004261
     11.82919      3.84508      5.86403         0.004362      0.000289     -0.001721
     12.88418      3.23502      6.74042         0.000139      0.002264     -0.001549
     30.41621     17.63189      9.27844         0.001699     -0.003244      0.002513
     31.53478     18.25171      8.49026         0.000384     -0.001699      0.006943
     25.25928     14.50321     13.45620         0.001382      0.002224     -0.000930
     24.19804     13.88725     14.32628         0.004269      0.000976      0.002143
     25.25967     17.49117      9.24416         0.001561      0.000053      0.002583
     24.19860     18.10879      8.37504         0.002812      0.000612      0.000811
     30.41544     14.58137     13.57849         0.002668      0.000653     -0.002684
     31.53410     14.04222     14.42379        -0.000030      0.006055     -0.004611
     27.68028     12.98401      9.21263        -0.007534     -0.003697     -0.002741
     27.65415     11.75930      8.34376        -0.005581     -0.004346     -0.002915
     27.84872     18.95231     13.44653        -0.000635     -0.000285      0.001210
     27.88705     20.17734     14.31564        -0.002669     -0.000608     -0.001557
      9.14141      5.39018      3.82458        -0.001235     -0.003438     -0.002018
     27.84628     15.98357     11.34077        -0.004680      0.000975     -0.000393
      7.18969      5.16002      6.09361        -0.009489      0.000990     -0.007230
      7.69552      3.02716      5.52599         0.009233      0.001178      0.011375
     10.84681      6.24483      1.09839         0.003242     -0.004793      0.002432
     11.98748      6.87419      2.95882         0.000241      0.001694     -0.001129
      9.32229      2.19230      2.94788        -0.003435      0.000927      0.000714
      9.32236      3.50701      1.09523        -0.003821     -0.000018      0.000870
      8.11406      7.71246      5.47238        -0.003325     -0.005551     -0.003863
     10.38323      7.79734      5.53342        -0.004495     -0.004050     -0.002590
      7.69542      6.21604      1.03225         0.010155      0.009444     -0.004356
      7.18981      7.45620      2.85803        -0.010663     -0.008297      0.000692
     10.84693      3.09891      5.53123         0.004582      0.002716     -0.003657
     11.98789      5.06264      5.51038         0.000233      0.000167      0.000297
     30.52580     16.39336      9.57987        -0.000637      0.000618     -0.000964
     29.42793     18.37645      9.60013        -0.000309     -0.002229      0.006228
     25.08577     14.43294     12.19239         0.001549      0.001854      0.002572
     26.25280     15.04717     14.04751         0.003673      0.000388     -0.002503
     26.25338     18.22884      9.56196         0.004868     -0.000962      0.000694
     25.08582     16.27531      9.59588         0.003120      0.001816     -0.000728
     30.52484     14.45630     12.30996        -0.002889      0.000628     -0.001533
     29.42733     15.13135     14.17492        -0.000685      0.005978     -0.005455
     26.55584     13.48065      9.56459        -0.003544      0.000797      0.001084
     28.82356     13.45282      9.54566        -0.005682     -0.001766     -0.000581
     27.83483     19.13859     12.18297        -0.000935     -0.001938     -0.000624
     27.83448     17.82124     14.03981        -0.000227      0.001518     -0.002690
      6.18216      5.30459      3.76347        -0.002169     -0.023343     -0.013787
 -----------------------------------------------------------------------------------
    total drift:                                0.002495      0.017725      0.000270


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -746.62538365 eV

  energy  without entropy=     -746.62538365  energy(sigma->0) =     -746.62538365
 


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


    POTLOK:  cpu time    0.6840: real time    0.6868


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


 stress matrix after NEB project (eV)
     -8.19976     -0.99292     -0.70749
     -0.99292     -7.93365      0.17787
     -0.70749      0.17787     -8.05127
  FORCES: max atom, RMS     0.027197    0.006677
  FORCE total and by dimension    0.069071    0.023343
  Stress total and by dimension   14.072595    8.199758
 writing wavefunctions
     LOOP+:  cpu time  222.3579: real time  227.0194
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.323   6.397   5.024  11.744
  2        0.212   6.208   4.956  11.376
  3        0.424   0.455   9.893  10.772
  4        0.424   0.455   9.893  10.772
  5        0.422   0.456   9.894  10.772
  6        0.420   0.446   9.892  10.758
  7        0.420   0.447   9.893  10.761
  8        0.420   0.446   9.892  10.758
  9        0.641   0.047   0.000   0.688
 10        0.642   0.047   0.000   0.689
 11        0.642   0.047   0.000   0.689
 12        0.642   0.047   0.000   0.689
 13        0.642   0.047   0.000   0.689
 14        0.642   0.047   0.000   0.689
 15        0.642   0.047   0.000   0.688
 16        0.642   0.047   0.000   0.689
 17        0.642   0.047   0.000   0.689
 18        0.641   0.047   0.000   0.688
 19        0.642   0.047   0.000   0.689
 20        0.642   0.047   0.000   0.689
 21        0.642   0.047   0.000   0.689
 22        0.641   0.047   0.000   0.688
 23        0.641   0.047   0.000   0.688
 24        0.641   0.047   0.000   0.688
 25        0.641   0.047   0.000   0.688
 26        0.641   0.047   0.000   0.688
 27        0.642   0.047   0.000   0.689
 28        0.641   0.047   0.000   0.688
 29        0.642   0.047   0.000   0.689
 30        0.642   0.047   0.000   0.689
 31        0.641   0.047   0.000   0.688
 32        0.641   0.047   0.000   0.688
 33        0.870   1.763   0.000   2.633
 34        0.872   1.768   0.000   2.640
 35        0.871   1.767   0.000   2.638
 36        0.871   1.767   0.000   2.638
 37        0.871   1.767   0.000   2.638
 38        0.871   1.767   0.000   2.638
 39        0.870   1.765   0.000   2.635
 40        0.871   1.767   0.000   2.638
 41        0.872   1.768   0.000   2.640
 42        0.870   1.763   0.000   2.633
 43        0.871   1.767   0.000   2.638
 44        0.871   1.767   0.000   2.638
 45        0.872   1.769   0.000   2.641
 46        0.870   1.764   0.000   2.633
 47        0.871   1.767   0.000   2.638
 48        0.871   1.767   0.000   2.638
 49        0.871   1.767   0.000   2.638
 50        0.871   1.767   0.000   2.638
 51        0.872   1.769   0.000   2.641
 52        0.870   1.764   0.000   2.633
 53        0.870   1.764   0.000   2.634
 54        0.871   1.768   0.000   2.639
 55        0.871   1.768   0.000   2.639
 56        0.871   1.768   0.000   2.639
 57        0.863   1.684   0.000   2.547
 58        0.866   1.767   0.000   2.632
 59        0.861   1.687   0.000   2.548
 60        0.865   1.766   0.000   2.631
 61        0.862   1.688   0.000   2.550
 62        0.865   1.768   0.000   2.633
 63        0.860   1.685   0.000   2.545
 64        0.865   1.762   0.000   2.627
 65        0.863   1.684   0.000   2.547
 66        0.866   1.767   0.000   2.632
 67        0.861   1.687   0.000   2.548
 68        0.865   1.766   0.000   2.631
 69        0.860   1.685   0.000   2.546
 70        0.865   1.764   0.000   2.629
 71        0.861   1.686   0.000   2.547
 72        0.866   1.764   0.000   2.630
 73        0.861   1.686   0.000   2.547
 74        0.866   1.764   0.000   2.630
 75        0.860   1.685   0.000   2.546
 76        0.865   1.764   0.000   2.629
 77        0.860   1.685   0.000   2.545
 78        0.865   1.765   0.000   2.630
 79        0.861   1.687   0.000   2.548
 80        0.866   1.766   0.000   2.632
 81        1.552   3.453   0.000   5.005
 82        1.547   3.462   0.000   5.010
 83        1.572   3.554   0.000   5.127
 84        1.570   3.568   0.000   5.138
 85        1.567   3.573   0.000   5.140
 86        1.567   3.572   0.000   5.138
 87        1.566   3.574   0.000   5.141
 88        1.566   3.574   0.000   5.141
 89        1.569   3.570   0.000   5.139
 90        1.566   3.576   0.000   5.143
 91        1.570   3.568   0.000   5.138
 92        1.572   3.554   0.000   5.127
 93        1.567   3.573   0.000   5.140
 94        1.567   3.572   0.000   5.138
 95        1.564   3.583   0.000   5.147
 96        1.568   3.564   0.000   5.132
 97        1.566   3.572   0.000   5.138
 98        1.566   3.571   0.000   5.138
 99        1.566   3.571   0.000   5.138
100        1.566   3.572   0.000   5.138
101        1.564   3.583   0.000   5.147
102        1.568   3.564   0.000   5.132
103        1.568   3.567   0.000   5.134
104        1.565   3.581   0.000   5.145
105        1.566   3.573   0.000   5.139
106        1.566   3.573   0.000   5.139
107        1.604   3.305   0.000   4.909
------------------------------------------------
tot      102.396 196.174  69.338 367.907
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.019   0.030   2.599   2.648
  2        0.023   0.051   4.302   4.376
  3        0.001   0.001   0.001   0.003
  4        0.001   0.001   0.001   0.003
  5        0.002   0.003   0.002   0.007
  6        0.001   0.001   0.003   0.005
  7        0.001   0.001   0.003   0.005
  8        0.001   0.001   0.003   0.005
  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  -0.001   0.000  -0.001
 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   0.000   0.000   0.000
 40       -0.000   0.000   0.000   0.000
 41       -0.000  -0.000   0.000  -0.000
 42        0.000  -0.001   0.000  -0.001
 43        0.000  -0.000   0.000  -0.000
 44        0.000  -0.000   0.000  -0.000
 45        0.000   0.002   0.000   0.002
 46        0.000   0.002   0.000   0.002
 47        0.000   0.000   0.000   0.000
 48        0.000   0.000   0.000   0.000
 49        0.000   0.000   0.000   0.000
 50        0.000   0.000   0.000   0.000
 51        0.000   0.002   0.000   0.002
 52        0.000   0.002   0.000   0.002
 53        0.000   0.002   0.000   0.002
 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        0.001   0.003   0.000   0.003
 58        0.000   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  -0.000   0.000  -0.000
 63        0.002   0.008   0.000   0.009
 64       -0.000   0.001   0.000   0.001
 65        0.001   0.003   0.000   0.003
 66        0.000   0.002   0.000   0.002
 67       -0.000  -0.000   0.000  -0.000
 68        0.000   0.000   0.000   0.000
 69        0.002   0.012   0.000   0.014
 70        0.000  -0.001   0.000  -0.000
 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        0.002   0.012   0.000   0.014
 76        0.000  -0.001   0.000  -0.000
 77        0.002   0.012   0.000   0.014
 78        0.000   0.000   0.000   0.001
 79       -0.000   0.000   0.000  -0.000
 80        0.000   0.000   0.000   0.000
 81        0.002   0.029   0.000   0.031
 82        0.005   0.063   0.000   0.068
 83        0.002   0.007   0.000   0.010
 84        0.000   0.005   0.000   0.005
 85        0.000   0.000   0.000   0.000
 86        0.000   0.001   0.000   0.001
 87        0.000  -0.001   0.000  -0.001
 88        0.000  -0.001   0.000  -0.001
 89        0.003  -0.003   0.000  -0.000
 90        0.000   0.007   0.000   0.007
 91        0.000   0.005   0.000   0.005
 92        0.002   0.007   0.000   0.010
 93        0.000   0.000   0.000   0.000
 94        0.000   0.001   0.000   0.001
 95        0.003   0.024   0.000   0.028
 96        0.000   0.009   0.000   0.009
 97        0.000   0.001   0.000   0.001
 98        0.000   0.001   0.000   0.001
 99        0.000   0.001   0.000   0.001
100        0.000   0.001   0.000   0.001
101        0.003   0.024   0.000   0.028
102        0.000   0.009   0.000   0.009
103        0.000   0.009   0.000   0.009
104        0.003   0.024   0.000   0.027
105        0.000   0.001   0.000   0.001
106        0.000   0.001   0.000   0.001
107        0.001   0.072   0.000   0.073
------------------------------------------------
tot        0.086   0.451   6.915   7.452
 

 total amount of memory used by VASP on root node   240497. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      30803. kBytes
   fftplans  :      12375. kBytes
   grid      :      37188. kBytes
   one-center:        186. kBytes
   wavefun   :     129945. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      457.817
                            User time (sec):      313.176
                          System time (sec):      144.641
                         Elapsed time (sec):      607.610
  
                   Maximum memory used (kb):      430456.
                   Average memory used (kb):           0.
  
                          Minor page faults:       129193
                          Major page faults:            0
                 Voluntary context switches:         5673
