 vasp.5.4.1 05Feb16 (build Feb 21 2018 19:02:46) complex                        
  
 executed on             LinuxIFC date 2018.06.26  01:22:36
 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  0.110  0.290  0.290- 108 1.84  93 1.97  84 1.97  90 1.98  82 2.06
   2  0.889  0.703  0.703-  96 2.02 102 2.02 105 2.02  83 2.04
   3  0.293  0.122  0.293-  82 1.97  88 1.97  85 1.98  94 1.99
   4  0.293  0.293  0.122-  82 1.97  89 1.97  92 1.98  86 1.99
   5  0.294  0.292  0.292-  82 1.95  91 1.97  95 1.97  87 1.97
   6  0.707  0.880  0.707- 100 1.97 106 1.98  83 1.98  97 1.98
   7  0.707  0.706  0.706-  98 1.98 101 1.98  83 1.98 104 1.98
   8  0.707  0.707  0.880-  99 1.97 107 1.98  83 1.98 103 1.98
   9  0.933  0.167  0.481-  34 1.09
  10  0.164  0.933  0.462-  35 1.09
  11  0.451  0.452  0.933-  36 1.09
  12  0.454  0.451  0.164-  37 1.09
  13  0.454  0.933  0.164-  38 1.09
  14  0.454  0.164  0.932-  39 1.09
  15  0.925  0.450  0.450-  40 1.09
  16  0.160  0.448  0.448-  41 1.09
  17  0.164  0.462  0.934-  42 1.09
  18  0.933  0.481  0.167-  43 1.09
  19  0.451  0.933  0.452-  44 1.09
  20  0.454  0.164  0.451-  45 1.09
  21  0.066  0.840  0.549-  46 1.09
  22  0.834  0.074  0.567-  47 1.09
  23  0.547  0.549  0.837-  48 1.09
  24  0.549  0.547  0.068-  49 1.09
  25  0.549  0.068  0.547-  50 1.09
  26  0.547  0.837  0.549-  51 1.09
  27  0.066  0.549  0.840-  52 1.09
  28  0.834  0.567  0.074-  53 1.09
  29  0.830  0.546  0.546-  54 1.09
  30  0.065  0.544  0.544-  55 1.09
  31  0.549  0.068  0.837-  56 1.09
  32  0.549  0.837  0.068-  57 1.09
  33  0.071  0.230  0.230- 108 0.98
  34  0.961  0.095  0.496-   9 1.09  47 1.39  59 1.40
  35  0.092  0.963  0.486-  10 1.09  46 1.39  59 1.40
  36  0.473  0.474  0.962-  11 1.09  48 1.39  61 1.40
  37  0.474  0.473  0.093-  12 1.09  49 1.39  61 1.40
  38  0.475  0.962  0.092-  13 1.09  57 1.39  63 1.40
  39  0.475  0.092  0.962-  14 1.09  56 1.39  63 1.40
  40  0.956  0.471  0.471-  15 1.09  54 1.39  65 1.40
  41  0.088  0.470  0.470-  16 1.09  55 1.39  65 1.41
  42  0.092  0.486  0.964-  17 1.09  52 1.39  67 1.40
  43  0.961  0.496  0.095-  18 1.09  53 1.39  67 1.40
  44  0.473  0.962  0.474-  19 1.09  51 1.39  69 1.40
  45  0.474  0.093  0.473-  20 1.09  50 1.39  69 1.40
  46  0.037  0.912  0.534-  21 1.09  35 1.39  71 1.40
  47  0.907  0.044  0.544-  22 1.09  34 1.39  71 1.40
  48  0.526  0.527  0.909-  23 1.09  36 1.39  73 1.40
  49  0.527  0.526  0.039-  24 1.09  37 1.39  73 1.40
  50  0.527  0.039  0.526-  25 1.09  45 1.39  75 1.40
  51  0.526  0.909  0.527-  26 1.09  44 1.39  75 1.40
  52  0.037  0.534  0.912-  27 1.09  42 1.39  77 1.40
  53  0.907  0.544  0.044-  28 1.09  43 1.39  77 1.40
  54  0.902  0.524  0.524-  29 1.09  40 1.39  79 1.41
  55  0.035  0.523  0.523-  30 1.09  41 1.39  79 1.40
  56  0.528  0.039  0.908-  31 1.09  39 1.39  81 1.40
  57  0.528  0.908  0.039-  32 1.09  38 1.39  81 1.40
  58  0.114  0.110  0.411-  85 1.27  84 1.29  59 1.50
  59  0.054  0.056  0.466-  34 1.40  35 1.40  58 1.50
  60  0.390  0.388  0.112-  86 1.28  87 1.28  61 1.50
  61  0.447  0.446  0.055-  37 1.40  36 1.40  60 1.50
  62  0.389  0.112  0.112-  88 1.28  89 1.28  63 1.50
  63  0.447  0.054  0.054-  38 1.40  39 1.40  62 1.50
  64  0.109  0.385  0.386-  91 1.27  90 1.28  65 1.50
  65  0.049  0.443  0.443-  40 1.40  41 1.41  64 1.50
  66  0.114  0.411  0.110-  92 1.27  93 1.29  67 1.50
  67  0.054  0.466  0.056-  43 1.40  42 1.40  66 1.50
  68  0.390  0.112  0.388-  94 1.28  95 1.28  69 1.50
  69  0.447  0.055  0.446-  45 1.40  44 1.40  68 1.50
  70  0.886  0.895  0.615-  97 1.28  96 1.28  71 1.50
  71  0.944  0.951  0.563-  46 1.40  47 1.40  70 1.50
  72  0.611  0.611  0.889-  98 1.28  99 1.28  73 1.50
  73  0.554  0.554  0.947-  49 1.40  48 1.40  72 1.50
  74  0.611  0.889  0.611- 101 1.28 100 1.28  75 1.50
  75  0.554  0.947  0.554-  50 1.40  51 1.40  74 1.50
  76  0.886  0.615  0.895- 103 1.28 102 1.28  77 1.50
  77  0.944  0.563  0.951-  52 1.40  53 1.40  76 1.50
  78  0.885  0.608  0.608- 104 1.28 105 1.28  79 1.50
  79  0.942  0.551  0.551-  55 1.40  54 1.41  78 1.50
  80  0.611  0.889  0.889- 106 1.28 107 1.28  81 1.50
  81  0.554  0.947  0.947-  57 1.40  56 1.40  80 1.50
  82  0.246  0.252  0.252-   5 1.95   4 1.97   3 1.97   1 2.06
  83  0.752  0.749  0.749-   7 1.98   8 1.98   6 1.98   2 2.04
  84  0.078  0.194  0.400-  58 1.29   1 1.97
  85  0.196  0.071  0.377-  58 1.27   3 1.98
  86  0.370  0.363  0.073-  60 1.28   4 1.99
  87  0.367  0.367  0.196-  60 1.28   5 1.97
  88  0.367  0.072  0.195-  62 1.28   3 1.97
  89  0.367  0.195  0.072-  62 1.28   4 1.97
  90  0.072  0.362  0.362-  64 1.28   1 1.98
  91  0.192  0.365  0.365-  64 1.27   5 1.97
  92  0.196  0.377  0.071-  66 1.27   4 1.98
  93  0.078  0.400  0.194-  66 1.29   1 1.97
  94  0.370  0.073  0.363-  68 1.28   3 1.99
  95  0.367  0.196  0.367-  68 1.28   5 1.97
  96  0.925  0.812  0.633-  70 1.28   2 2.02
  97  0.802  0.934  0.637-  70 1.28   6 1.98
  98  0.633  0.634  0.806-  72 1.28   7 1.98
  99  0.635  0.632  0.928-  72 1.28   8 1.97
 100  0.635  0.928  0.632-  74 1.28   6 1.97
 101  0.633  0.806  0.634-  74 1.28   7 1.98
 102  0.925  0.633  0.812-  76 1.28   2 2.02
 103  0.802  0.637  0.934-  76 1.28   8 1.98
 104  0.800  0.632  0.632-  78 1.28   7 1.98
 105  0.925  0.630  0.630-  78 1.28   2 2.02
 106  0.632  0.928  0.806-  80 1.28   6 1.98
 107  0.632  0.806  0.928-  80 1.28   8 1.98
 108  0.127  0.228  0.228-  33 0.98   1 1.84
 

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 =    108
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  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  25  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 =     477.0000    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.               =      41.34       278.94
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.776844  1.468022  8.210927  0.603486
  Thomas-Fermi vector in A             =   1.879406
 
 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           61
 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) 
   0.10952666  0.28981675  0.28984867
   0.88861492  0.70273632  0.70276472
   0.29270811  0.12185524  0.29256215
   0.29268778  0.29256303  0.12187197
   0.29423228  0.29219500  0.29221437
   0.70703082  0.87985841  0.70699494
   0.70687945  0.70644826  0.70646600
   0.70701228  0.70700034  0.87987032
   0.93262840  0.16661246  0.48140105
   0.16431629  0.93348177  0.46184864
   0.45146075  0.45245777  0.93316009
   0.45357990  0.45095817  0.16441955
   0.45364076  0.93250799  0.16409690
   0.45363798  0.16412684  0.93247710
   0.92524772  0.44998306  0.44986013
   0.16043226  0.44791410  0.44814702
   0.16427425  0.46183408  0.93352573
   0.93258848  0.48137925  0.16666161
   0.45146058  0.93314146  0.45247245
   0.45369133  0.16439927  0.45086248
   0.06601741  0.84040300  0.54944439
   0.83423305  0.07362013  0.56709326
   0.54666734  0.54918253  0.83695975
   0.54913392  0.54729477  0.06827210
   0.54924553  0.06825168  0.54720101
   0.54666051  0.83694109  0.54920504
   0.06597225  0.54942277  0.84044946
   0.83419057  0.56707070  0.07366865
   0.82994600  0.54578693  0.54565385
   0.06525800  0.54359777  0.54381907
   0.54885403  0.06818963  0.83656371
   0.54885675  0.83659363  0.06815970
   0.07124881  0.23009767  0.22993586
   0.96128913  0.09513148  0.49648389
   0.09201352  0.96346369  0.48580054
   0.47315882  0.47362059  0.96210853
   0.47437621  0.47274448  0.09263394
   0.47467905  0.96165666  0.09231062
   0.47467598  0.09233970  0.96162719
   0.95553790  0.47069030  0.47064101
   0.08797843  0.46966023  0.46981454
   0.09197120  0.48578380  0.96350825
   0.96124671  0.49646471  0.09518080
   0.47318285  0.96209035  0.47361169
   0.47446101  0.09261570  0.47267679
   0.03744111  0.91188786  0.53408717
   0.90659774  0.04350389  0.54419793
   0.52601817  0.52726511  0.90873611
   0.52738794  0.52624371  0.03926681
   0.52747303  0.03924962  0.52617549
   0.52603828  0.90871713  0.52726049
   0.03739828  0.53406639  0.91193424
   0.90655537  0.54417691  0.04355390
   0.90243656  0.52405375  0.52399624
   0.03500217  0.52288155  0.52302761
   0.52755788  0.03907470  0.90836122
   0.52755832  0.90839122  0.03904597
   0.11414786  0.11035367  0.41065151
   0.05441864  0.05558325  0.46646897
   0.39030878  0.38758447  0.11208320
   0.44696598  0.44579696  0.05453411
   0.38945359  0.11161649  0.11159062
   0.44745174  0.05412853  0.05409972
   0.10859099  0.38545112  0.38550750
   0.04888974  0.44296110  0.44301295
   0.11411074  0.41063874  0.11039256
   0.05437649  0.46645586  0.05562704
   0.39035591  0.11206103  0.38755650
   0.44702140  0.05451564  0.44575751
   0.88613880  0.89518683  0.61453622
   0.94426009  0.95143959  0.56333578
   0.61128597  0.61121230  0.88923660
   0.55376242  0.55389978  0.94683462
   0.61132216  0.88921765  0.61119197
   0.55380994  0.94681753  0.55386702
   0.88609831  0.61451483  0.89523350
   0.94421851  0.56331304  0.95148866
   0.88498449  0.60813293  0.60816575
   0.94160829  0.55069971  0.55073964
   0.61050049  0.88920074  0.88917643
   0.55419789  0.94661609  0.94658866
   0.24594708  0.25186257  0.25187909
   0.75228791  0.74910049  0.74911342
   0.07796290  0.19371047  0.40006404
   0.19647849  0.07060845  0.37726722
   0.36978824  0.36343579  0.07328848
   0.36717447  0.36661333  0.19570327
   0.36720316  0.07234632  0.19516177
   0.36718863  0.19518994  0.07232646
   0.07202395  0.36152819  0.36154833
   0.19205736  0.36483064  0.36492497
   0.19644478  0.37727924  0.07064045
   0.07792194  0.40002557  0.19375478
   0.36981909  0.07326740  0.36342277
   0.36722578  0.19568126  0.36658123
   0.92508810  0.81153808  0.63260891
   0.80174623  0.93439207  0.63671153
   0.63252116  0.63417226  0.80570182
   0.63471744  0.63246868  0.92820058
   0.63476898  0.92818167  0.63243304
   0.63252643  0.80568438  0.63418252
   0.92505384  0.63257447  0.81158764
   0.80170458  0.63670299  0.93443353
   0.80034334  0.63158110  0.63158408
   0.92504582  0.62995252  0.63000386
   0.63227712  0.92830510  0.80558016
   0.63227254  0.80560535  0.92828786
   0.12659862  0.22750733  0.22755098
 
 position of ions in cartesian coordinates  (Angst):
   7.42878000  6.17811000  4.38381000
  29.48906000 14.98018000 10.62895000
   9.26040000  3.50108000  4.42485000
   9.26019000  5.33304000  1.84325000
  10.87538000  6.22874000  4.41959000
  27.83720000 17.84075000 10.69293000
  26.21066000 15.05925000 10.68493000
  27.83702000 15.98590000 13.30758000
  23.22852000  5.21776000  7.28094000
  16.05239000 17.40248000  6.98522000
  21.25098000 12.18920000 14.11356000
  14.09969000  8.09634000  2.48676000
  18.59315000 15.81092000  2.48188000
  18.59309000  7.56541000 14.10323000
  25.44344000  9.59151000  6.80390000
  11.32008000  9.54929000  6.77799000
  16.05189000 12.34138000 14.11909000
  23.22804000  8.59567000  2.52067000
  21.25094000 17.34740000  6.84341000
  14.10066000  5.02066000  6.81906000
  14.19052000 16.37463000  8.31006000
  21.34791000  4.18122000  8.57699000
  23.00960000 13.22993000 12.65858000
  15.86158000  9.13113000  1.03258000
  15.86257000  3.98991000  8.27613000
  23.00951000 16.31789000  8.30644000
  14.18992000 13.25225000 12.71136000
  21.34737000  9.47658000  1.11420000
  25.47656000 11.63368000  8.25273000
  11.35329000 11.58889000  8.22498000
  18.55603000  5.52047000 12.65259000
  18.55608000 13.76622000  1.03088000
   5.60691000  4.90407000  3.47766000
  23.22997000  4.15219000  7.50906000
  15.22404000 18.00968000  7.34748000
  22.11846000 12.68153000 14.55139000
  14.01601000  8.06549000  1.40104000
  18.58265000 15.89804000  1.39615000
  18.58259000  6.56939000 14.54411000
  26.38869000 10.03331000  7.11820000
  10.39074000 10.01243000  7.10570000
  15.22352000 12.88384000 14.57256000
  23.22947000  8.45906000  1.43956000
  22.11865000 17.92316000  7.16313000
  14.01677000  3.98587000  7.14899000
  14.18810000 17.43881000  8.07779000
  22.18601000  3.57746000  8.23071000
  23.09468000 13.25863000 13.74416000
  14.99373000  8.64029000  0.59389000
  14.99450000  3.41390000  7.95813000
  23.09483000 17.35187000  7.97454000
  14.18755000 13.38454000 13.79253000
  22.18550000  8.95034000  0.65873000
  26.40679000 11.17080000  7.92517000
  10.40849000 11.14689000  7.91052000
  18.56220000  5.43395000 13.73849000
  18.56222000 14.76260000  0.59055000
   6.96630000  3.94181000  6.21089000
   5.87585000  3.35961000  7.05510000
  11.85405000  6.80384000  1.69520000
  12.90388000  7.43203000  0.82480000
   9.25749000  2.37916000  1.68775000
   9.25248000  1.15369000  0.81823000
   9.19730000  8.21685000  5.83060000
   9.17128000  9.44275000  6.70034000
   6.96586000  7.16431000  1.66963000
   5.87536000  7.76885000  0.84133000
  11.85445000  3.84693000  5.86159000
  12.90436000  3.23288000  6.74185000
  30.41638000 17.59700000  9.29454000
  31.53415000 18.22739000  8.52016000
  25.26696000 14.50058000 13.44924000
  24.21003000 13.88707000 14.32038000
  25.26726000 17.48365000  9.24396000
  24.21044000 18.10321000  8.37695000
  30.41587000 14.58524000 13.53994000
  31.53363000 14.06254000 14.39077000
  27.65595000 12.96357000  9.19819000
  27.62674000 11.73932000  8.32965000
  27.84700000 18.95471000 13.44833000
  27.88183000 20.17860000 14.31666000
   9.23291000  5.36897000  3.80954000
  27.84338000 15.96843000 11.32995000
   6.97908000  5.22147000  6.05076000
   7.80017000  3.12824000  5.70597000
  10.88847000  6.21155000  1.10845000
  12.01275000  6.91039000  2.95991000
   9.26119000  2.19223000  2.95172000
   9.26100000  3.51051000  1.09390000
   8.07674000  7.70670000  5.46823000
  10.35013000  7.77749000  5.51930000
   7.79996000  6.41936000  1.06840000
   6.97838000  7.43547000  2.93044000
  10.88872000  3.09757000  5.49658000
  12.01319000  5.07583000  5.54435000
  30.52167000 16.35228000  9.56788000
  29.43485000 18.34259000  9.62993000
  25.09264000 14.42635000 12.18582000
  26.26074000 15.04742000 14.03855000
  26.26118000 18.22043000  9.56522000
  25.09267000 16.26681000  9.59168000
  30.52118000 14.43190000 12.27484000
  29.43439000 15.14826000 14.13282000
  26.53435000 13.46325000  9.55238000
  28.80144000 13.42879000  9.52848000
  27.83279000 19.13885000 12.18398000
  27.83278000 17.82220000 14.03987000
   6.58002000  4.84994000  3.44159000
 


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


 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   240604. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      30910. kBytes
   fftplans  :      12375. kBytes
   grid      :      37188. kBytes
   one-center:        186. kBytes
   wavefun   :     129945. kBytes
 
     INWAV:  cpu time   14.8249: real time   14.8471
 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          401 (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    0.0117


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


    POTLOK:  cpu time    0.6600: real time    0.6612
    SETDIJ:  cpu time    0.0200: real time    0.0216
    TRIAL :  cpu time   21.8934: real time   21.9261
    CORREC:  cpu time    7.2365: real time    7.2464
    CHARGE:  cpu time    2.1601: real time    2.1589
    --------------------------------------------
      LOOP:  cpu time   32.0380: real time   32.0837

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7459235E+03  (-0.2554254E-08)
 number of electron     476.9999961 magnetization       8.9999998
 augmentation part       85.7541926 magnetization       5.7631500

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       283.03248106
  Ewald energy   TEWEN  =     34208.46982509
  -Hartree energ DENC   =    -63595.60372165
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1974.13299842
  PAW double counting   =     46697.83376467   -47965.98875646
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5940.29769479
  atomic energy  EATOM  =     33592.49759592
  ---------------------------------------------------
  free energy    TOTEN  =      -745.92350773 eV

  energy without entropy =     -745.92350773  energy(sigma->0) =     -745.92350773


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




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


    POTLOK:  cpu time    0.6520: real time    0.6490
    SETDIJ:  cpu time    0.0160: real time    0.0181
    TRIAL :  cpu time   22.1814: real time   22.2024
    CORREC:  cpu time    7.1844: real time    7.1902
    CHARGE:  cpu time    2.1521: real time    2.1533
    --------------------------------------------
      LOOP:  cpu time   32.1940: real time   32.2425

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2444722E-08  (-0.1627538E-08)
 number of electron     476.9999961 magnetization       8.9999998
 augmentation part       85.7541943 magnetization       5.7631495

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       283.03248106
  Ewald energy   TEWEN  =     34208.46982509
  -Hartree energ DENC   =    -63595.60373048
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1974.13299551
  PAW double counting   =     46697.83881762   -47965.99380180
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5940.29769065
  atomic energy  EATOM  =     33592.49759592
  ---------------------------------------------------
  free energy    TOTEN  =      -745.92350773 eV

  energy without entropy =     -745.92350773  energy(sigma->0) =     -745.92350773


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


  average scaling for gradient   0.9720


 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 -78.7858       2 -77.3280       3 -41.5874       4 -41.5874       5 -41.5711
       6 -41.6970       7 -41.7005       8 -41.6970       9 -41.0394      10 -40.9429
      11 -40.8217      12 -40.8224      13 -40.8144      14 -40.8143      15 -40.9782
      16 -40.8878      17 -40.9433      18 -41.0400      19 -40.8216      20 -40.8226
      21 -40.9740      22 -40.9717      23 -40.8321      24 -40.8352      25 -40.8356
      26 -40.8322      27 -40.9743      28 -40.9721      29 -40.9272      30 -40.9428
      31 -40.8259      32 -40.8258      33 -43.0229      34 -57.9042      35 -57.8506
      36 -57.7140      37 -57.7144      38 -57.7078      39 -57.7078      40 -57.8571
      41 -57.7988      42 -57.8510      43 -57.9047      44 -57.7141      45 -57.7144
      46 -57.8565      47 -57.8760      48 -57.7218      49 -57.7228      50 -57.7228
      51 -57.7218      52 -57.8568      53 -57.8765      54 -57.8367      55 -57.8195
      56 -57.7145      57 -57.7145      58 -60.7779      59 -58.1896      60 -60.6000
      61 -58.0250      62 -60.6187      63 -58.0229      64 -60.7929      65 -58.1576
      66 -60.7784      67 -58.1901      68 -60.5999      69 -58.0249      70 -60.7331
      71 -58.1793      72 -60.6698      73 -58.0386      74 -60.6697      75 -58.0386
      76 -60.7333      77 -58.1796      78 -60.7292      79 -58.1502      80 -60.6542
      81 -58.0310      82 -78.6138      83 -78.7588      84 -79.5718      85 -79.4962
      86 -79.2930      87 -79.3229      88 -79.3372      89 -79.3372      90 -79.6048
      91 -79.4406      92 -79.4966      93 -79.5725      94 -79.2931      95 -79.3227
      96 -79.4530      97 -79.4450      98 -79.3841      99 -79.3879     100 -79.3877
     101 -79.3841     102 -79.4532     103 -79.4452     104 -79.4403     105 -79.4500
     106 -79.3700     107 -79.3699     108 -78.5980
 
 
 
 E-fermi :  -3.4585     XC(G=0):  -3.0074     alpha+bet : -1.9296


 spin component 1

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -54.0454      1.00000
      2     -53.9237      1.00000
      3     -53.7440      1.00000
      4     -52.9331      1.00000
      5     -52.9262      1.00000
      6     -52.9195      1.00000
      7     -25.9733      1.00000
      8     -25.9298      1.00000
      9     -25.9129      1.00000
     10     -25.9115      1.00000
     11     -25.8939      1.00000
     12     -25.8836      1.00000
     13     -25.8207      1.00000
     14     -25.8009      1.00000
     15     -25.7924      1.00000
     16     -25.7650      1.00000
     17     -25.7410      1.00000
     18     -25.7347      1.00000
     19     -23.7799      1.00000
     20     -23.7106      1.00000
     21     -23.7007      1.00000
     22     -23.6709      1.00000
     23     -23.6591      1.00000
     24     -23.6472      1.00000
     25     -23.6005      1.00000
     26     -23.5965      1.00000
     27     -23.5699      1.00000
     28     -23.5610      1.00000
     29     -23.5417      1.00000
     30     -23.5111      1.00000
     31     -22.4807      1.00000
     32     -21.8391      1.00000
     33     -21.7483      1.00000
     34     -20.4128      1.00000
     35     -20.4117      1.00000
     36     -20.3555      1.00000
     37     -20.2590      1.00000
     38     -20.2578      1.00000
     39     -20.2477      1.00000
     40     -18.0871      1.00000
     41     -18.0794      1.00000
     42     -18.0337      1.00000
     43     -17.9326      1.00000
     44     -17.9239      1.00000
     45     -17.9184      1.00000
     46     -17.5002      1.00000
     47     -17.4996      1.00000
     48     -17.4398      1.00000
     49     -17.3436      1.00000
     50     -17.3431      1.00000
     51     -17.3324      1.00000
     52     -15.3839      1.00000
     53     -15.3373      1.00000
     54     -15.3147      1.00000
     55     -15.2337      1.00000
     56     -15.1937      1.00000
     57     -15.1917      1.00000
     58     -13.9879      1.00000
     59     -13.9804      1.00000
     60     -13.9330      1.00000
     61     -13.8399      1.00000
     62     -13.8341      1.00000
     63     -13.8251      1.00000
     64     -13.5053      1.00000
     65     -13.3713      1.00000
     66     -13.3303      1.00000
     67     -13.3046      1.00000
     68     -13.2152      1.00000
     69     -13.2068      1.00000
     70     -12.6918      1.00000
     71     -12.6382      1.00000
     72     -12.6299      1.00000
     73     -12.5548      1.00000
     74     -12.5128      1.00000
     75     -12.5091      1.00000
     76     -11.8476      1.00000
     77     -11.7212      1.00000
     78     -11.7117      1.00000
     79     -11.6815      1.00000
     80     -11.6782      1.00000
     81     -11.6612      1.00000
     82     -11.6204      1.00000
     83     -11.5580      1.00000
     84     -11.5542      1.00000
     85     -11.5051      1.00000
     86     -11.4992      1.00000
     87     -11.4314      1.00000
     88     -11.3881      1.00000
     89     -11.3469      1.00000
     90     -11.3199      1.00000
     91     -11.1942      1.00000
     92     -11.1780      1.00000
     93     -11.1343      1.00000
     94     -10.8262      1.00000
     95     -10.7971      1.00000
     96     -10.7856      1.00000
     97     -10.6800      1.00000
     98     -10.6645      1.00000
     99     -10.6633      1.00000
    100     -10.3564      1.00000
    101     -10.1968      1.00000
    102     -10.0595      1.00000
    103     -10.0451      1.00000
    104     -10.0424      1.00000
    105     -10.0309      1.00000
    106      -9.9875      1.00000
    107      -9.9790      1.00000
    108      -9.9546      1.00000
    109      -9.9455      1.00000
    110      -9.9038      1.00000
    111      -9.8910      1.00000
    112      -9.8608      1.00000
    113      -9.8444      1.00000
    114      -9.8234      1.00000
    115      -9.8198      1.00000
    116      -9.8107      1.00000
    117      -9.7749      1.00000
    118      -9.7589      1.00000
    119      -9.7457      1.00000
    120      -9.7242      1.00000
    121      -9.7187      1.00000
    122      -9.7100      1.00000
    123      -9.7014      1.00000
    124      -9.6776      1.00000
    125      -9.6624      1.00000
    126      -9.6571      1.00000
    127      -9.6555      1.00000
    128      -9.6091      1.00000
    129      -9.5082      1.00000
    130      -9.4435      1.00000
    131      -9.3103      1.00000
    132      -9.3009      1.00000
    133      -9.2114      1.00000
    134      -9.2028      1.00000
    135      -9.2004      1.00000
    136      -9.1825      1.00000
    137      -9.1453      1.00000
    138      -9.1198      1.00000
    139      -9.1023      1.00000
    140      -9.0740      1.00000
    141      -9.0713      1.00000
    142      -9.0462      1.00000
    143      -9.0454      1.00000
    144      -9.0240      1.00000
    145      -8.9881      1.00000
    146      -8.9784      1.00000
    147      -8.9607      1.00000
    148      -8.9210      1.00000
    149      -8.8064      1.00000
    150      -8.7395      1.00000
    151      -8.7329      1.00000
    152      -8.6828      1.00000
    153      -8.6336      1.00000
    154      -8.6115      1.00000
    155      -8.4674      1.00000
    156      -8.4291      1.00000
    157      -8.4133      1.00000
    158      -8.4129      1.00000
    159      -8.3676      1.00000
    160      -8.3139      1.00000
    161      -8.2935      1.00000
    162      -8.2119      1.00000
    163      -8.1925      1.00000
    164      -8.1860      1.00000
    165      -8.1830      1.00000
    166      -8.0899      1.00000
    167      -8.0183      1.00000
    168      -7.9672      1.00000
    169      -7.8940      1.00000
    170      -7.8557      1.00000
    171      -7.8112      1.00000
    172      -7.7779      1.00000
    173      -7.7307      1.00000
    174      -7.6566      1.00000
    175      -7.6302      1.00000
    176      -7.5806      1.00000
    177      -7.5496      1.00000
    178      -7.5016      1.00000
    179      -7.2840      1.00000
    180      -7.2063      1.00000
    181      -7.1483      1.00000
    182      -7.1329      1.00000
    183      -7.0902      1.00000
    184      -7.0074      1.00000
    185      -6.9781      1.00000
    186      -6.9618      1.00000
    187      -6.9430      1.00000
    188      -6.8928      1.00000
    189      -6.7019      1.00000
    190      -6.7002      1.00000
    191      -6.6338      1.00000
    192      -6.5469      1.00000
    193      -6.5466      1.00000
    194      -6.5284      1.00000
    195      -6.3893      1.00000
    196      -6.3521      1.00000
    197      -6.2914      1.00000
    198      -6.2783      1.00000
    199      -6.2572      1.00000
    200      -6.1823      1.00000
    201      -6.1467      1.00000
    202      -6.1267      1.00000
    203      -6.0935      1.00000
    204      -6.0594      1.00000
    205      -5.9145      1.00000
    206      -5.8785      1.00000
    207      -5.8459      1.00000
    208      -5.7963      1.00000
    209      -5.7946      1.00000
    210      -5.7429      1.00000
    211      -5.7388      1.00000
    212      -5.7214      1.00000
    213      -5.7079      1.00000
    214      -5.6722      1.00000
    215      -5.6241      1.00000
    216      -5.6217      1.00000
    217      -5.5693      1.00000
    218      -5.5454      1.00000
    219      -5.5323      1.00000
    220      -5.4899      1.00000
    221      -5.4868      1.00000
    222      -5.4616      1.00000
    223      -5.4568      1.00000
    224      -5.4289      1.00000
    225      -5.3947      1.00000
    226      -5.3855      1.00000
    227      -5.3742      1.00000
    228      -5.3351      1.00000
    229      -5.3274      1.00000
    230      -5.3195      1.00000
    231      -5.3134      1.00000
    232      -5.2382      1.00000
    233      -5.2369      1.00000
    234      -5.2268      1.00000
    235      -4.8797      1.00000
    236      -4.7593      1.00000
    237      -4.5907      1.00000
    238      -4.5621      1.00000
    239      -4.5529      1.00000
    240      -4.0409      1.00000
    241      -4.0006      1.00000
    242      -3.8098      1.00000
    243      -3.5698      1.00000
    244      -2.4875      0.00000
    245      -1.6686      0.00000
    246      -1.6490      0.00000
    247      -1.6480      0.00000
    248      -1.5988      0.00000
    249      -1.5112      0.00000
    250      -1.5077      0.00000
    251      -0.3086      0.00000
    252      -0.2481      0.00000
    253      -0.2326      0.00000
    254      -0.1898      0.00000
    255      -0.0894      0.00000
    256      -0.0825      0.00000
    257      -0.0721      0.00000
    258       0.0039      0.00000
    259       0.0725      0.00000
    260       0.1033      0.00000
    261       0.1262      0.00000
    262       0.1656      0.00000
    263       0.3097      0.00000
    264       0.3344      0.00000
    265       0.6500      0.00000
    266       0.8139      0.00000
    267       0.8784      0.00000
    268       0.9323      0.00000
    269       0.9654      0.00000
    270       1.0696      0.00000
    271       1.1718      0.00000
    272       1.2950      0.00000
    273       1.3708      0.00000
    274       1.3870      0.00000
    275       1.4866      0.00000
    276       1.5408      0.00000
    277       1.5695      0.00000
    278       1.6106      0.00000
    279       1.6966      0.00000
    280       1.7155      0.00000
    281       1.7194      0.00000
    282       1.7847      0.00000
    283       1.8365      0.00000
    284       1.8920      0.00000
    285       1.8976      0.00000
    286       1.9487      0.00000
    287       1.9565      0.00000
    288       2.0071      0.00000
    289       2.0216      0.00000
    290       2.0350      0.00000
    291       2.0591      0.00000
    292       2.1080      0.00000
    293       2.1705      0.00000
    294       2.1732      0.00000
    295       2.1916      0.00000
    296       2.2702      0.00000
    297       2.3571      0.00000
    298       2.3783      0.00000
    299       2.4160      0.00000
    300       2.4721      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -54.0454      1.00000
      2     -53.9237      1.00000
      3     -53.7440      1.00000
      4     -52.9331      1.00000
      5     -52.9262      1.00000
      6     -52.9195      1.00000
      7     -25.9733      1.00000
      8     -25.9298      1.00000
      9     -25.9129      1.00000
     10     -25.9115      1.00000
     11     -25.8939      1.00000
     12     -25.8836      1.00000
     13     -25.8207      1.00000
     14     -25.8009      1.00000
     15     -25.7924      1.00000
     16     -25.7650      1.00000
     17     -25.7410      1.00000
     18     -25.7347      1.00000
     19     -23.7799      1.00000
     20     -23.7106      1.00000
     21     -23.7007      1.00000
     22     -23.6709      1.00000
     23     -23.6591      1.00000
     24     -23.6472      1.00000
     25     -23.6005      1.00000
     26     -23.5965      1.00000
     27     -23.5699      1.00000
     28     -23.5610      1.00000
     29     -23.5417      1.00000
     30     -23.5111      1.00000
     31     -22.4807      1.00000
     32     -21.8391      1.00000
     33     -21.7483      1.00000
     34     -20.4128      1.00000
     35     -20.4117      1.00000
     36     -20.3555      1.00000
     37     -20.2590      1.00000
     38     -20.2578      1.00000
     39     -20.2477      1.00000
     40     -18.0869      1.00000
     41     -18.0794      1.00000
     42     -18.0334      1.00000
     43     -17.9330      1.00000
     44     -17.9239      1.00000
     45     -17.9186      1.00000
     46     -17.5003      1.00000
     47     -17.4996      1.00000
     48     -17.4398      1.00000
     49     -17.3436      1.00000
     50     -17.3431      1.00000
     51     -17.3324      1.00000
     52     -15.3780      1.00000
     53     -15.3372      1.00000
     54     -15.3088      1.00000
     55     -15.2432      1.00000
     56     -15.1979      1.00000
     57     -15.1917      1.00000
     58     -13.9885      1.00000
     59     -13.9803      1.00000
     60     -13.9332      1.00000
     61     -13.8409      1.00000
     62     -13.8348      1.00000
     63     -13.8254      1.00000
     64     -13.4626      1.00000
     65     -13.3703      1.00000
     66     -13.3282      1.00000
     67     -13.3225      1.00000
     68     -13.2495      1.00000
     69     -13.2074      1.00000
     70     -12.6779      1.00000
     71     -12.6391      1.00000
     72     -12.6220      1.00000
     73     -12.5621      1.00000
     74     -12.5159      1.00000
     75     -12.5090      1.00000
     76     -11.8492      1.00000
     77     -11.7372      1.00000
     78     -11.7317      1.00000
     79     -11.6879      1.00000
     80     -11.6319      1.00000
     81     -11.6116      1.00000
     82     -11.6034      1.00000
     83     -11.5960      1.00000
     84     -11.5683      1.00000
     85     -11.5211      1.00000
     86     -11.5135      1.00000
     87     -11.4466      1.00000
     88     -11.4007      1.00000
     89     -11.3027      1.00000
     90     -11.2816      1.00000
     91     -11.2054      1.00000
     92     -11.2015      1.00000
     93     -11.1407      1.00000
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    275       1.5002      0.00000
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    287       1.9382      0.00000
    288       1.9566      0.00000
    289       1.9576      0.00000
    290       2.0036      0.00000
    291       2.0347      0.00000
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    293       2.0899      0.00000
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    297       2.3210      0.00000
    298       2.3313      0.00000
    299       2.4065      0.00000
    300       2.4759      0.00000

 k-point     3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
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      2     -53.9237      1.00000
      3     -53.7440      1.00000
      4     -52.9331      1.00000
      5     -52.9262      1.00000
      6     -52.9195      1.00000
      7     -25.9733      1.00000
      8     -25.9298      1.00000
      9     -25.9127      1.00000
     10     -25.9117      1.00000
     11     -25.8939      1.00000
     12     -25.8836      1.00000
     13     -25.8207      1.00000
     14     -25.8009      1.00000
     15     -25.7924      1.00000
     16     -25.7650      1.00000
     17     -25.7410      1.00000
     18     -25.7347      1.00000
     19     -23.7799      1.00000
     20     -23.7106      1.00000
     21     -23.7007      1.00000
     22     -23.6709      1.00000
     23     -23.6591      1.00000
     24     -23.6472      1.00000
     25     -23.6005      1.00000
     26     -23.5965      1.00000
     27     -23.5699      1.00000
     28     -23.5610      1.00000
     29     -23.5417      1.00000
     30     -23.5111      1.00000
     31     -22.4807      1.00000
     32     -21.8391      1.00000
     33     -21.7483      1.00000
     34     -20.4125      1.00000
     35     -20.4119      1.00000
     36     -20.3555      1.00000
     37     -20.2585      1.00000
     38     -20.2584      1.00000
     39     -20.2477      1.00000
     40     -18.0847      1.00000
     41     -18.0818      1.00000
     42     -18.0335      1.00000
     43     -17.9293      1.00000
     44     -17.9278      1.00000
     45     -17.9181      1.00000
     46     -17.5002      1.00000
     47     -17.4996      1.00000
     48     -17.4398      1.00000
     49     -17.3434      1.00000
     50     -17.3433      1.00000
     51     -17.3324      1.00000
     52     -15.3698      1.00000
     53     -15.3510      1.00000
     54     -15.3093      1.00000
     55     -15.2267      1.00000
     56     -15.2105      1.00000
     57     -15.1893      1.00000
     58     -13.9856      1.00000
     59     -13.9835      1.00000
     60     -13.9330      1.00000
     61     -13.8385      1.00000
     62     -13.8363      1.00000
     63     -13.8260      1.00000
     64     -13.4631      1.00000
     65     -13.3907      1.00000
     66     -13.3285      1.00000
     67     -13.2897      1.00000
     68     -13.2568      1.00000
     69     -13.2107      1.00000
     70     -12.6729      1.00000
     71     -12.6516      1.00000
     72     -12.6229      1.00000
     73     -12.5453      1.00000
     74     -12.5257      1.00000
     75     -12.5089      1.00000
     76     -11.8501      1.00000
     77     -11.7424      1.00000
     78     -11.7152      1.00000
     79     -11.6690      1.00000
     80     -11.6625      1.00000
     81     -11.6417      1.00000
     82     -11.6051      1.00000
     83     -11.5679      1.00000
     84     -11.5517      1.00000
     85     -11.5297      1.00000
     86     -11.5160      1.00000
     87     -11.4579      1.00000
     88     -11.4009      1.00000
     89     -11.2903      1.00000
     90     -11.2663      1.00000
     91     -11.2224      1.00000
     92     -11.1884      1.00000
     93     -11.1531      1.00000
     94     -10.8204      1.00000
     95     -10.8084      1.00000
     96     -10.7795      1.00000
     97     -10.6775      1.00000
     98     -10.6677      1.00000
     99     -10.6630      1.00000
    100     -10.3556      1.00000
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    234      -5.2266      1.00000
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    236      -4.7600      1.00000
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    238      -4.5625      1.00000
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    240      -4.0389      1.00000
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    242      -3.8097      1.00000
    243      -3.5699      1.00000
    244      -2.4893      0.00000
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    256      -0.0843      0.00000
    257      -0.0737      0.00000
    258       0.0457      0.00000
    259       0.0774      0.00000
    260       0.0998      0.00000
    261       0.1373      0.00000
    262       0.1773      0.00000
    263       0.2516      0.00000
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    265       0.6377      0.00000
    266       0.7280      0.00000
    267       0.8419      0.00000
    268       0.9521      0.00000
    269       1.0059      0.00000
    270       1.1248      0.00000
    271       1.2585      0.00000
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    275       1.5098      0.00000
    276       1.5624      0.00000
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    278       1.6949      0.00000
    279       1.7265      0.00000
    280       1.7342      0.00000
    281       1.7636      0.00000
    282       1.8207      0.00000
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    284       1.8572      0.00000
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    286       1.9022      0.00000
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    291       2.0266      0.00000
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    294       2.1435      0.00000
    295       2.1778      0.00000
    296       2.1915      0.00000
    297       2.2876      0.00000
    298       2.3594      0.00000
    299       2.4118      0.00000
    300       2.4665      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -54.0454      1.00000
      2     -53.9237      1.00000
      3     -53.7440      1.00000
      4     -52.9331      1.00000
      5     -52.9262      1.00000
      6     -52.9195      1.00000
      7     -25.9733      1.00000
      8     -25.9298      1.00000
      9     -25.9127      1.00000
     10     -25.9117      1.00000
     11     -25.8939      1.00000
     12     -25.8836      1.00000
     13     -25.8207      1.00000
     14     -25.8009      1.00000
     15     -25.7924      1.00000
     16     -25.7650      1.00000
     17     -25.7410      1.00000
     18     -25.7347      1.00000
     19     -23.7799      1.00000
     20     -23.7106      1.00000
     21     -23.7007      1.00000
     22     -23.6709      1.00000
     23     -23.6591      1.00000
     24     -23.6472      1.00000
     25     -23.6005      1.00000
     26     -23.5965      1.00000
     27     -23.5699      1.00000
     28     -23.5610      1.00000
     29     -23.5417      1.00000
     30     -23.5111      1.00000
     31     -22.4807      1.00000
     32     -21.8391      1.00000
     33     -21.7483      1.00000
     34     -20.4125      1.00000
     35     -20.4119      1.00000
     36     -20.3555      1.00000
     37     -20.2585      1.00000
     38     -20.2584      1.00000
     39     -20.2477      1.00000
     40     -18.0847      1.00000
     41     -18.0818      1.00000
     42     -18.0335      1.00000
     43     -17.9293      1.00000
     44     -17.9278      1.00000
     45     -17.9181      1.00000
     46     -17.5002      1.00000
     47     -17.4996      1.00000
     48     -17.4398      1.00000
     49     -17.3434      1.00000
     50     -17.3433      1.00000
     51     -17.3324      1.00000
     52     -15.3698      1.00000
     53     -15.3510      1.00000
     54     -15.3093      1.00000
     55     -15.2267      1.00000
     56     -15.2105      1.00000
     57     -15.1893      1.00000
     58     -13.9856      1.00000
     59     -13.9835      1.00000
     60     -13.9330      1.00000
     61     -13.8385      1.00000
     62     -13.8363      1.00000
     63     -13.8260      1.00000
     64     -13.4632      1.00000
     65     -13.3907      1.00000
     66     -13.3284      1.00000
     67     -13.2897      1.00000
     68     -13.2569      1.00000
     69     -13.2107      1.00000
     70     -12.6729      1.00000
     71     -12.6516      1.00000
     72     -12.6228      1.00000
     73     -12.5453      1.00000
     74     -12.5257      1.00000
     75     -12.5089      1.00000
     76     -11.8501      1.00000
     77     -11.7425      1.00000
     78     -11.7153      1.00000
     79     -11.6690      1.00000
     80     -11.6624      1.00000
     81     -11.6416      1.00000
     82     -11.6052      1.00000
     83     -11.5680      1.00000
     84     -11.5517      1.00000
     85     -11.5297      1.00000
     86     -11.5160      1.00000
     87     -11.4579      1.00000
     88     -11.4010      1.00000
     89     -11.2903      1.00000
     90     -11.2663      1.00000
     91     -11.2223      1.00000
     92     -11.1885      1.00000
     93     -11.1531      1.00000
     94     -10.8204      1.00000
     95     -10.8084      1.00000
     96     -10.7795      1.00000
     97     -10.6775      1.00000
     98     -10.6677      1.00000
     99     -10.6630      1.00000
    100     -10.3556      1.00000
    101     -10.1988      1.00000
    102     -10.0491      1.00000
    103     -10.0471      1.00000
    104     -10.0399      1.00000
    105     -10.0351      1.00000
    106      -9.9928      1.00000
    107      -9.9764      1.00000
    108      -9.9601      1.00000
    109      -9.9504      1.00000
    110      -9.9063      1.00000
    111      -9.8944      1.00000
    112      -9.8519      1.00000
    113      -9.8453      1.00000
    114      -9.8325      1.00000
    115      -9.8077      1.00000
    116      -9.7894      1.00000
    117      -9.7737      1.00000
    118      -9.7616      1.00000
    119      -9.7471      1.00000
    120      -9.7338      1.00000
    121      -9.7292      1.00000
    122      -9.7161      1.00000
    123      -9.6946      1.00000
    124      -9.6810      1.00000
    125      -9.6615      1.00000
    126      -9.6564      1.00000
    127      -9.6544      1.00000
    128      -9.6040      1.00000
    129      -9.4942      1.00000
    130      -9.4579      1.00000
    131      -9.3123      1.00000
    132      -9.3005      1.00000
    133      -9.2386      1.00000
    134      -9.2053      1.00000
    135      -9.2024      1.00000
    136      -9.1686      1.00000
    137      -9.1384      1.00000
    138      -9.1286      1.00000
    139      -9.0969      1.00000
    140      -9.0798      1.00000
    141      -9.0585      1.00000
    142      -9.0438      1.00000
    143      -9.0404      1.00000
    144      -9.0247      1.00000
    145      -8.9940      1.00000
    146      -8.9753      1.00000
    147      -8.9482      1.00000
    148      -8.9170      1.00000
    149      -8.8007      1.00000
    150      -8.7438      1.00000
    151      -8.7292      1.00000
    152      -8.6895      1.00000
    153      -8.6341      1.00000
    154      -8.6151      1.00000
    155      -8.4542      1.00000
    156      -8.4253      1.00000
    157      -8.4152      1.00000
    158      -8.4050      1.00000
    159      -8.3874      1.00000
    160      -8.3185      1.00000
    161      -8.3060      1.00000
    162      -8.2103      1.00000
    163      -8.2000      1.00000
    164      -8.1920      1.00000
    165      -8.1853      1.00000
    166      -8.0930      1.00000
    167      -8.0329      1.00000
    168      -7.9400      1.00000
    169      -7.8924      1.00000
    170      -7.8441      1.00000
    171      -7.7822      1.00000
    172      -7.7623      1.00000
    173      -7.7350      1.00000
    174      -7.6770      1.00000
    175      -7.6261      1.00000
    176      -7.6051      1.00000
    177      -7.5551      1.00000
    178      -7.4991      1.00000
    179      -7.2894      1.00000
    180      -7.2043      1.00000
    181      -7.1517      1.00000
    182      -7.1308      1.00000
    183      -7.0782      1.00000
    184      -7.0046      1.00000
    185      -6.9819      1.00000
    186      -6.9655      1.00000
    187      -6.9380      1.00000
    188      -6.8976      1.00000
    189      -6.7025      1.00000
    190      -6.6995      1.00000
    191      -6.6344      1.00000
    192      -6.5499      1.00000
    193      -6.5421      1.00000
    194      -6.5284      1.00000
    195      -6.3900      1.00000
    196      -6.3519      1.00000
    197      -6.2916      1.00000
    198      -6.2773      1.00000
    199      -6.2580      1.00000
    200      -6.1813      1.00000
    201      -6.1473      1.00000
    202      -6.1266      1.00000
    203      -6.0933      1.00000
    204      -6.0609      1.00000
    205      -5.9144      1.00000
    206      -5.8749      1.00000
    207      -5.8434      1.00000
    208      -5.8016      1.00000
    209      -5.7924      1.00000
    210      -5.7360      1.00000
    211      -5.7286      1.00000
    212      -5.7231      1.00000
    213      -5.7131      1.00000
    214      -5.6823      1.00000
    215      -5.6307      1.00000
    216      -5.6177      1.00000
    217      -5.5614      1.00000
    218      -5.5442      1.00000
    219      -5.5336      1.00000
    220      -5.5095      1.00000
    221      -5.4734      1.00000
    222      -5.4688      1.00000
    223      -5.4523      1.00000
    224      -5.4315      1.00000
    225      -5.3995      1.00000
    226      -5.3847      1.00000
    227      -5.3779      1.00000
    228      -5.3348      1.00000
    229      -5.3266      1.00000
    230      -5.3136      1.00000
    231      -5.3106      1.00000
    232      -5.2375      1.00000
    233      -5.2368      1.00000
    234      -5.2266      1.00000
    235      -4.8796      1.00000
    236      -4.7600      1.00000
    237      -4.5908      1.00000
    238      -4.5625      1.00000
    239      -4.5516      1.00000
    240      -4.0389      1.00000
    241      -4.0013      1.00000
    242      -3.8097      1.00000
    243      -3.5699      1.00000
    244      -2.4893      0.00000
    245      -1.6732      0.00000
    246      -1.6488      0.00000
    247      -1.6329      0.00000
    248      -1.5761      0.00000
    249      -1.5454      0.00000
    250      -1.5107      0.00000
    251      -0.3024      0.00000
    252      -0.2439      0.00000
    253      -0.2369      0.00000
    254      -0.1896      0.00000
    255      -0.0866      0.00000
    256      -0.0843      0.00000
    257      -0.0737      0.00000
    258       0.0457      0.00000
    259       0.0774      0.00000
    260       0.0998      0.00000
    261       0.1374      0.00000
    262       0.1772      0.00000
    263       0.2516      0.00000
    264       0.3221      0.00000
    265       0.6378      0.00000
    266       0.7279      0.00000
    267       0.8419      0.00000
    268       0.9521      0.00000
    269       1.0059      0.00000
    270       1.1249      0.00000
    271       1.2584      0.00000
    272       1.2756      0.00000
    273       1.3507      0.00000
    274       1.4222      0.00000
    275       1.5098      0.00000
    276       1.5623      0.00000
    277       1.5958      0.00000
    278       1.6950      0.00000
    279       1.7264      0.00000
    280       1.7342      0.00000
    281       1.7637      0.00000
    282       1.8208      0.00000
    283       1.8327      0.00000
    284       1.8570      0.00000
    285       1.8898      0.00000
    286       1.9023      0.00000
    287       1.9286      0.00000
    288       1.9564      0.00000
    289       1.9793      0.00000
    290       1.9891      0.00000
    291       2.0267      0.00000
    292       2.0610      0.00000
    293       2.0859      0.00000
    294       2.1447      0.00000
    295       2.1715      0.00000
    296       2.1888      0.00000
    297       2.2747      0.00000
    298       2.3301      0.00000
    299       2.3878      0.00000
    300       2.4394      0.00000

 spin component 2

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -50.4752      1.00000
      2     -50.0963      1.00000
      3     -49.4178      1.00000
      4     -48.2312      1.00000
      5     -48.2275      1.00000
      6     -48.1871      1.00000
      7     -25.9561      1.00000
      8     -25.9129      1.00000
      9     -25.8977      1.00000
     10     -25.8730      1.00000
     11     -25.8532      1.00000
     12     -25.8446      1.00000
     13     -25.8160      1.00000
     14     -25.7990      1.00000
     15     -25.7902      1.00000
     16     -25.7624      1.00000
     17     -25.7385      1.00000
     18     -25.7325      1.00000
     19     -23.7626      1.00000
     20     -23.6944      1.00000
     21     -23.6871      1.00000
     22     -23.6313      1.00000
     23     -23.6275      1.00000
     24     -23.6220      1.00000
     25     -23.5837      1.00000
     26     -23.5776      1.00000
     27     -23.5671      1.00000
     28     -23.5572      1.00000
     29     -23.5386      1.00000
     30     -23.5082      1.00000
     31     -22.4116      1.00000
     32     -21.6985      1.00000
     33     -21.5746      1.00000
     34     -20.4099      1.00000
     35     -20.4088      1.00000
     36     -20.3528      1.00000
     37     -20.2587      1.00000
     38     -20.2576      1.00000
     39     -20.2474      1.00000
     40     -18.0805      1.00000
     41     -18.0737      1.00000
     42     -18.0285      1.00000
     43     -17.9319      1.00000
     44     -17.9233      1.00000
     45     -17.9177      1.00000
     46     -17.4978      1.00000
     47     -17.4972      1.00000
     48     -17.4374      1.00000
     49     -17.3435      1.00000
     50     -17.3430      1.00000
     51     -17.3323      1.00000
     52     -15.3637      1.00000
     53     -15.3219      1.00000
     54     -15.2993      1.00000
     55     -15.2306      1.00000
     56     -15.1918      1.00000
     57     -15.1904      1.00000
     58     -13.9826      1.00000
     59     -13.9763      1.00000
     60     -13.9282      1.00000
     61     -13.8396      1.00000
     62     -13.8338      1.00000
     63     -13.8248      1.00000
     64     -13.4698      1.00000
     65     -13.3415      1.00000
     66     -13.3010      1.00000
     67     -13.2814      1.00000
     68     -13.1982      1.00000
     69     -13.1975      1.00000
     70     -12.6691      1.00000
     71     -12.6243      1.00000
     72     -12.6128      1.00000
     73     -12.5505      1.00000
     74     -12.5107      1.00000
     75     -12.5079      1.00000
     76     -11.7885      1.00000
     77     -11.6926      1.00000
     78     -11.6881      1.00000
     79     -11.6598      1.00000
     80     -11.6593      1.00000
     81     -11.6325      1.00000
     82     -11.5823      1.00000
     83     -11.5447      1.00000
     84     -11.5364      1.00000
     85     -11.4915      1.00000
     86     -11.4378      1.00000
     87     -11.3757      1.00000
     88     -11.3461      1.00000
     89     -11.3267      1.00000
     90     -11.2389      1.00000
     91     -11.1906      1.00000
     92     -11.0725      1.00000
     93     -11.0480      1.00000
     94     -10.7878      1.00000
     95     -10.7417      1.00000
     96     -10.7259      1.00000
     97     -10.6774      1.00000
     98     -10.6618      1.00000
     99     -10.6595      1.00000
    100     -10.2519      1.00000
    101     -10.1163      1.00000
    102     -10.0447      1.00000
    103     -10.0163      1.00000
    104     -10.0076      1.00000
    105     -10.0024      1.00000
    106      -9.9455      1.00000
    107      -9.9380      1.00000
    108      -9.9378      1.00000
    109      -9.9171      1.00000
    110      -9.8654      1.00000
    111      -9.8475      1.00000
    112      -9.8396      1.00000
    113      -9.8233      1.00000
    114      -9.8103      1.00000
    115      -9.8052      1.00000
    116      -9.7928      1.00000
    117      -9.7606      1.00000
    118      -9.7510      1.00000
    119      -9.7313      1.00000
    120      -9.7086      1.00000
    121      -9.7076      1.00000
    122      -9.6917      1.00000
    123      -9.6865      1.00000
    124      -9.6658      1.00000
    125      -9.6579      1.00000
    126      -9.6527      1.00000
    127      -9.6510      1.00000
    128      -9.5714      1.00000
    129      -9.4123      1.00000
    130      -9.3145      1.00000
    131      -9.2973      1.00000
    132      -9.2877      1.00000
    133      -9.2085      1.00000
    134      -9.1995      1.00000
    135      -9.1934      1.00000
    136      -9.1759      1.00000
    137      -9.1423      1.00000
    138      -9.1096      1.00000
    139      -9.0954      1.00000
    140      -9.0648      1.00000
    141      -9.0640      1.00000
    142      -9.0442      1.00000
    143      -9.0440      1.00000
    144      -9.0207      1.00000
    145      -8.9827      1.00000
    146      -8.9670      1.00000
    147      -8.9495      1.00000
    148      -8.9149      1.00000
    149      -8.7643      1.00000
    150      -8.7280      1.00000
    151      -8.7250      1.00000
    152      -8.6502      1.00000
    153      -8.6277      1.00000
    154      -8.5996      1.00000
    155      -8.4228      1.00000
    156      -8.3988      1.00000
    157      -8.3925      1.00000
    158      -8.3693      1.00000
    159      -8.3298      1.00000
    160      -8.3011      1.00000
    161      -8.2774      1.00000
    162      -8.2073      1.00000
    163      -8.1800      1.00000
    164      -8.1794      1.00000
    165      -8.1608      1.00000
    166      -8.0842      1.00000
    167      -7.9427      1.00000
    168      -7.9423      1.00000
    169      -7.8757      1.00000
    170      -7.7847      1.00000
    171      -7.7672      1.00000
    172      -7.7631      1.00000
    173      -7.5517      1.00000
    174      -7.5371      1.00000
    175      -7.4909      1.00000
    176      -7.4322      1.00000
    177      -7.3950      1.00000
    178      -7.3414      1.00000
    179      -7.1504      1.00000
    180      -7.1341      1.00000
    181      -7.0975      1.00000
    182      -6.9928      1.00000
    183      -6.9741      1.00000
    184      -6.9614      1.00000
    185      -6.8802      1.00000
    186      -6.7501      1.00000
    187      -6.7369      1.00000
    188      -6.7183      1.00000
    189      -6.5507      1.00000
    190      -6.5273      1.00000
    191      -6.5266      1.00000
    192      -6.4911      1.00000
    193      -6.3771      1.00000
    194      -6.3630      1.00000
    195      -6.2646      1.00000
    196      -6.2207      1.00000
    197      -6.2189      1.00000
    198      -6.0966      1.00000
    199      -6.0582      1.00000
    200      -6.0010      1.00000
    201      -5.9952      1.00000
    202      -5.9744      1.00000
    203      -5.9533      1.00000
    204      -5.8583      1.00000
    205      -5.8329      1.00000
    206      -5.7566      1.00000
    207      -5.7444      1.00000
    208      -5.6954      1.00000
    209      -5.6953      1.00000
    210      -5.6814      1.00000
    211      -5.6544      1.00000
    212      -5.6434      1.00000
    213      -5.6065      1.00000
    214      -5.5991      1.00000
    215      -5.5512      1.00000
    216      -5.5348      1.00000
    217      -5.5080      1.00000
    218      -5.4681      1.00000
    219      -5.4550      1.00000
    220      -5.4272      1.00000
    221      -5.3918      1.00000
    222      -5.3887      1.00000
    223      -5.3765      1.00000
    224      -5.3645      1.00000
    225      -5.3321      1.00000
    226      -5.3256      1.00000
    227      -5.3249      1.00000
    228      -5.3160      1.00000
    229      -5.3106      1.00000
    230      -5.2418      1.00000
    231      -5.2381      1.00000
    232      -5.2308      1.00000
    233      -5.2232      1.00000
    234      -5.2187      1.00000
    235      -2.1167      0.00000
    236      -1.8893      0.00000
    237      -1.8643      0.00000
    238      -1.7594      0.00000
    239      -1.6015      0.00000
    240      -1.5878      0.00000
    241      -1.5235      0.00000
    242      -1.5082      0.00000
    243      -1.3889      0.00000
    244      -1.1298      0.00000
    245      -0.8137      0.00000
    246      -0.7410      0.00000
    247      -0.5774      0.00000
    248      -0.4555      0.00000
    249      -0.3793      0.00000
    250      -0.3174      0.00000
    251      -0.2243      0.00000
    252      -0.2147      0.00000
    253      -0.1802      0.00000
    254      -0.0896      0.00000
    255      -0.0885      0.00000
    256      -0.0824      0.00000
    257      -0.0721      0.00000
    258       0.1354      0.00000
    259       0.2075      0.00000
    260       0.2247      0.00000
    261       0.2355      0.00000
    262       0.2986      0.00000
    263       0.4191      0.00000
    264       0.4582      0.00000
    265       0.7015      0.00000
    266       0.8743      0.00000
    267       0.9356      0.00000
    268       0.9417      0.00000
    269       1.0315      0.00000
    270       1.0766      0.00000
    271       1.1937      0.00000
    272       1.3189      0.00000
    273       1.3778      0.00000
    274       1.3991      0.00000
    275       1.5130      0.00000
    276       1.5625      0.00000
    277       1.5820      0.00000
    278       1.6262      0.00000
    279       1.7213      0.00000
    280       1.7271      0.00000
    281       1.7586      0.00000
    282       1.8711      0.00000
    283       1.8912      0.00000
    284       1.9067      0.00000
    285       1.9556      0.00000
    286       1.9744      0.00000
    287       1.9819      0.00000
    288       2.0247      0.00000
    289       2.0509      0.00000
    290       2.0751      0.00000
    291       2.0775      0.00000
    292       2.1781      0.00000
    293       2.1875      0.00000
    294       2.2111      0.00000
    295       2.2665      0.00000
    296       2.3207      0.00000
    297       2.3688      0.00000
    298       2.4004      0.00000
    299       2.4542      0.00000
    300       2.5282      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -50.4752      1.00000
      2     -50.0963      1.00000
      3     -49.4178      1.00000
      4     -48.2312      1.00000
      5     -48.2275      1.00000
      6     -48.1871      1.00000
      7     -25.9561      1.00000
      8     -25.9129      1.00000
      9     -25.8977      1.00000
     10     -25.8730      1.00000
     11     -25.8532      1.00000
     12     -25.8446      1.00000
     13     -25.8160      1.00000
     14     -25.7990      1.00000
     15     -25.7902      1.00000
     16     -25.7623      1.00000
     17     -25.7385      1.00000
     18     -25.7325      1.00000
     19     -23.7626      1.00000
     20     -23.6944      1.00000
     21     -23.6871      1.00000
     22     -23.6313      1.00000
     23     -23.6275      1.00000
     24     -23.6220      1.00000
     25     -23.5837      1.00000
     26     -23.5776      1.00000
     27     -23.5671      1.00000
     28     -23.5572      1.00000
     29     -23.5386      1.00000
     30     -23.5082      1.00000
     31     -22.4116      1.00000
     32     -21.6985      1.00000
     33     -21.5746      1.00000
     34     -20.4099      1.00000
     35     -20.4088      1.00000
     36     -20.3528      1.00000
     37     -20.2588      1.00000
     38     -20.2576      1.00000
     39     -20.2474      1.00000
     40     -18.0803      1.00000
     41     -18.0737      1.00000
     42     -18.0282      1.00000
     43     -17.9323      1.00000
     44     -17.9232      1.00000
     45     -17.9178      1.00000
     46     -17.4978      1.00000
     47     -17.4972      1.00000
     48     -17.4374      1.00000
     49     -17.3435      1.00000
     50     -17.3430      1.00000
     51     -17.3323      1.00000
     52     -15.3569      1.00000
     53     -15.3219      1.00000
     54     -15.2923      1.00000
     55     -15.2416      1.00000
     56     -15.1965      1.00000
     57     -15.1904      1.00000
     58     -13.9832      1.00000
     59     -13.9761      1.00000
     60     -13.9283      1.00000
     61     -13.8405      1.00000
     62     -13.8345      1.00000
     63     -13.8251      1.00000
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    297       2.3418      0.00000
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    299       2.4094      0.00000
    300       2.4713      0.00000

 k-point     3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
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      2     -50.0963      1.00000
      3     -49.4178      1.00000
      4     -48.2312      1.00000
      5     -48.2275      1.00000
      6     -48.1871      1.00000
      7     -25.9561      1.00000
      8     -25.9129      1.00000
      9     -25.8977      1.00000
     10     -25.8730      1.00000
     11     -25.8532      1.00000
     12     -25.8446      1.00000
     13     -25.8160      1.00000
     14     -25.7990      1.00000
     15     -25.7902      1.00000
     16     -25.7623      1.00000
     17     -25.7385      1.00000
     18     -25.7325      1.00000
     19     -23.7626      1.00000
     20     -23.6944      1.00000
     21     -23.6871      1.00000
     22     -23.6313      1.00000
     23     -23.6275      1.00000
     24     -23.6220      1.00000
     25     -23.5837      1.00000
     26     -23.5776      1.00000
     27     -23.5671      1.00000
     28     -23.5572      1.00000
     29     -23.5386      1.00000
     30     -23.5082      1.00000
     31     -22.4116      1.00000
     32     -21.6985      1.00000
     33     -21.5746      1.00000
     34     -20.4096      1.00000
     35     -20.4091      1.00000
     36     -20.3528      1.00000
     37     -20.2582      1.00000
     38     -20.2581      1.00000
     39     -20.2474      1.00000
     40     -18.0783      1.00000
     41     -18.0759      1.00000
     42     -18.0283      1.00000
     43     -17.9287      1.00000
     44     -17.9271      1.00000
     45     -17.9173      1.00000
     46     -17.4978      1.00000
     47     -17.4972      1.00000
     48     -17.4374      1.00000
     49     -17.3433      1.00000
     50     -17.3432      1.00000
     51     -17.3323      1.00000
     52     -15.3503      1.00000
     53     -15.3342      1.00000
     54     -15.2935      1.00000
     55     -15.2246      1.00000
     56     -15.2088      1.00000
     57     -15.1878      1.00000
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     59     -13.9788      1.00000
     60     -13.9282      1.00000
     61     -13.8382      1.00000
     62     -13.8361      1.00000
     63     -13.8257      1.00000
     64     -13.4223      1.00000
     65     -13.3659      1.00000
     66     -13.2943      1.00000
     67     -13.2686      1.00000
     68     -13.2465      1.00000
     69     -13.1980      1.00000
     70     -12.6507      1.00000
     71     -12.6358      1.00000
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     77     -11.7108      1.00000
     78     -11.7000      1.00000
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     80     -11.6335      1.00000
     81     -11.6084      1.00000
     82     -11.5776      1.00000
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     84     -11.5332      1.00000
     85     -11.5146      1.00000
     86     -11.4642      1.00000
     87     -11.3967      1.00000
     88     -11.3652      1.00000
     89     -11.2669      1.00000
     90     -11.2148      1.00000
     91     -11.1897      1.00000
     92     -11.1038      1.00000
     93     -11.0476      1.00000
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     95     -10.7585      1.00000
     96     -10.7176      1.00000
     97     -10.6750      1.00000
     98     -10.6652      1.00000
     99     -10.6597      1.00000
    100     -10.2506      1.00000
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    230      -5.2415      1.00000
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    232      -5.2303      1.00000
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    234      -5.2186      1.00000
    235      -2.1312      0.00000
    236      -1.8928      0.00000
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    238      -1.7330      0.00000
    239      -1.5835      0.00000
    240      -1.5697      0.00000
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    242      -1.5133      0.00000
    243      -1.4661      0.00000
    244      -1.1281      0.00000
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    256      -0.0822      0.00000
    257      -0.0736      0.00000
    258       0.1675      0.00000
    259       0.1897      0.00000
    260       0.2142      0.00000
    261       0.2314      0.00000
    262       0.3139      0.00000
    263       0.4268      0.00000
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    267       0.8680      0.00000
    268       0.9742      0.00000
    269       1.0517      0.00000
    270       1.1754      0.00000
    271       1.2738      0.00000
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    273       1.3727      0.00000
    274       1.4495      0.00000
    275       1.5229      0.00000
    276       1.5775      0.00000
    277       1.6148      0.00000
    278       1.7255      0.00000
    279       1.7465      0.00000
    280       1.7532      0.00000
    281       1.7989      0.00000
    282       1.8575      0.00000
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    284       1.9066      0.00000
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    286       1.9216      0.00000
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    288       1.9870      0.00000
    289       2.0057      0.00000
    290       2.0320      0.00000
    291       2.0500      0.00000
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    293       2.1045      0.00000
    294       2.1742      0.00000
    295       2.1900      0.00000
    296       2.2456      0.00000
    297       2.3379      0.00000
    298       2.3997      0.00000
    299       2.4255      0.00000
    300       2.4728      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -50.4752      1.00000
      2     -50.0963      1.00000
      3     -49.4178      1.00000
      4     -48.2312      1.00000
      5     -48.2275      1.00000
      6     -48.1871      1.00000
      7     -25.9561      1.00000
      8     -25.9129      1.00000
      9     -25.8977      1.00000
     10     -25.8730      1.00000
     11     -25.8532      1.00000
     12     -25.8446      1.00000
     13     -25.8160      1.00000
     14     -25.7990      1.00000
     15     -25.7902      1.00000
     16     -25.7623      1.00000
     17     -25.7385      1.00000
     18     -25.7325      1.00000
     19     -23.7626      1.00000
     20     -23.6944      1.00000
     21     -23.6871      1.00000
     22     -23.6313      1.00000
     23     -23.6275      1.00000
     24     -23.6220      1.00000
     25     -23.5837      1.00000
     26     -23.5776      1.00000
     27     -23.5671      1.00000
     28     -23.5572      1.00000
     29     -23.5386      1.00000
     30     -23.5082      1.00000
     31     -22.4116      1.00000
     32     -21.6985      1.00000
     33     -21.5746      1.00000
     34     -20.4096      1.00000
     35     -20.4091      1.00000
     36     -20.3528      1.00000
     37     -20.2582      1.00000
     38     -20.2581      1.00000
     39     -20.2474      1.00000
     40     -18.0783      1.00000
     41     -18.0759      1.00000
     42     -18.0283      1.00000
     43     -17.9287      1.00000
     44     -17.9271      1.00000
     45     -17.9173      1.00000
     46     -17.4978      1.00000
     47     -17.4972      1.00000
     48     -17.4374      1.00000
     49     -17.3433      1.00000
     50     -17.3432      1.00000
     51     -17.3323      1.00000
     52     -15.3504      1.00000
     53     -15.3341      1.00000
     54     -15.2935      1.00000
     55     -15.2247      1.00000
     56     -15.2088      1.00000
     57     -15.1878      1.00000
     58     -13.9806      1.00000
     59     -13.9788      1.00000
     60     -13.9282      1.00000
     61     -13.8382      1.00000
     62     -13.8361      1.00000
     63     -13.8257      1.00000
     64     -13.4223      1.00000
     65     -13.3659      1.00000
     66     -13.2943      1.00000
     67     -13.2686      1.00000
     68     -13.2466      1.00000
     69     -13.1980      1.00000
     70     -12.6507      1.00000
     71     -12.6359      1.00000
     72     -12.6051      1.00000
     73     -12.5428      1.00000
     74     -12.5239      1.00000
     75     -12.5072      1.00000
     76     -11.7928      1.00000
     77     -11.7109      1.00000
     78     -11.7000      1.00000
     79     -11.6502      1.00000
     80     -11.6334      1.00000
     81     -11.6084      1.00000
     82     -11.5777      1.00000
     83     -11.5417      1.00000
     84     -11.5332      1.00000
     85     -11.5146      1.00000
     86     -11.4642      1.00000
     87     -11.3967      1.00000
     88     -11.3652      1.00000
     89     -11.2670      1.00000
     90     -11.2148      1.00000
     91     -11.1897      1.00000
     92     -11.1038      1.00000
     93     -11.0476      1.00000
     94     -10.7781      1.00000
     95     -10.7585      1.00000
     96     -10.7176      1.00000
     97     -10.6749      1.00000
     98     -10.6652      1.00000
     99     -10.6597      1.00000
    100     -10.2506      1.00000
    101     -10.1200      1.00000
    102     -10.0388      1.00000
    103     -10.0178      1.00000
    104     -10.0084      1.00000
    105      -9.9991      1.00000
    106      -9.9482      1.00000
    107      -9.9446      1.00000
    108      -9.9367      1.00000
    109      -9.9224      1.00000
    110      -9.8724      1.00000
    111      -9.8477      1.00000
    112      -9.8336      1.00000
    113      -9.8232      1.00000
    114      -9.8146      1.00000
    115      -9.7925      1.00000
    116      -9.7730      1.00000
    117      -9.7561      1.00000
    118      -9.7468      1.00000
    119      -9.7357      1.00000
    120      -9.7220      1.00000
    121      -9.7138      1.00000
    122      -9.7056      1.00000
    123      -9.6766      1.00000
    124      -9.6698      1.00000
    125      -9.6549      1.00000
    126      -9.6520      1.00000
    127      -9.6502      1.00000
    128      -9.5665      1.00000
    129      -9.4099      1.00000
    130      -9.3256      1.00000
    131      -9.2984      1.00000
    132      -9.2875      1.00000
    133      -9.2284      1.00000
    134      -9.2026      1.00000
    135      -9.1998      1.00000
    136      -9.1611      1.00000
    137      -9.1345      1.00000
    138      -9.1196      1.00000
    139      -9.0893      1.00000
    140      -9.0722      1.00000
    141      -9.0544      1.00000
    142      -9.0411      1.00000
    143      -9.0373      1.00000
    144      -9.0219      1.00000
    145      -8.9816      1.00000
    146      -8.9670      1.00000
    147      -8.9379      1.00000
    148      -8.9108      1.00000
    149      -8.7620      1.00000
    150      -8.7295      1.00000
    151      -8.7217      1.00000
    152      -8.6564      1.00000
    153      -8.6274      1.00000
    154      -8.6034      1.00000
    155      -8.4064      1.00000
    156      -8.3971      1.00000
    157      -8.3897      1.00000
    158      -8.3707      1.00000
    159      -8.3452      1.00000
    160      -8.3051      1.00000
    161      -8.2931      1.00000
    162      -8.2018      1.00000
    163      -8.1868      1.00000
    164      -8.1782      1.00000
    165      -8.1685      1.00000
    166      -8.0861      1.00000
    167      -7.9596      1.00000
    168      -7.9168      1.00000
    169      -7.8721      1.00000
    170      -7.7720      1.00000
    171      -7.7635      1.00000
    172      -7.7560      1.00000
    173      -7.5625      1.00000
    174      -7.5372      1.00000
    175      -7.4812      1.00000
    176      -7.4629      1.00000
    177      -7.3746      1.00000
    178      -7.3469      1.00000
    179      -7.1466      1.00000
    180      -7.1379      1.00000
    181      -7.0972      1.00000
    182      -6.9887      1.00000
    183      -6.9768      1.00000
    184      -6.9644      1.00000
    185      -6.8758      1.00000
    186      -6.7522      1.00000
    187      -6.7349      1.00000
    188      -6.7209      1.00000
    189      -6.5506      1.00000
    190      -6.5286      1.00000
    191      -6.5232      1.00000
    192      -6.4934      1.00000
    193      -6.3755      1.00000
    194      -6.3632      1.00000
    195      -6.2647      1.00000
    196      -6.2211      1.00000
    197      -6.2190      1.00000
    198      -6.0945      1.00000
    199      -6.0614      1.00000
    200      -6.0002      1.00000
    201      -5.9946      1.00000
    202      -5.9665      1.00000
    203      -5.9629      1.00000
    204      -5.8573      1.00000
    205      -5.8335      1.00000
    206      -5.7597      1.00000
    207      -5.7249      1.00000
    208      -5.7072      1.00000
    209      -5.6965      1.00000
    210      -5.6741      1.00000
    211      -5.6601      1.00000
    212      -5.6324      1.00000
    213      -5.6094      1.00000
    214      -5.5948      1.00000
    215      -5.5665      1.00000
    216      -5.5425      1.00000
    217      -5.5165      1.00000
    218      -5.4655      1.00000
    219      -5.4485      1.00000
    220      -5.4310      1.00000
    221      -5.3896      1.00000
    222      -5.3854      1.00000
    223      -5.3730      1.00000
    224      -5.3683      1.00000
    225      -5.3345      1.00000
    226      -5.3270      1.00000
    227      -5.3231      1.00000
    228      -5.3115      1.00000
    229      -5.3081      1.00000
    230      -5.2416      1.00000
    231      -5.2378      1.00000
    232      -5.2303      1.00000
    233      -5.2243      1.00000
    234      -5.2186      1.00000
    235      -2.1312      0.00000
    236      -1.8928      0.00000
    237      -1.8314      0.00000
    238      -1.7330      0.00000
    239      -1.5835      0.00000
    240      -1.5697      0.00000
    241      -1.5559      0.00000
    242      -1.5133      0.00000
    243      -1.4661      0.00000
    244      -1.1281      0.00000
    245      -0.7660      0.00000
    246      -0.7313      0.00000
    247      -0.5693      0.00000
    248      -0.4510      0.00000
    249      -0.4052      0.00000
    250      -0.3156      0.00000
    251      -0.2265      0.00000
    252      -0.2227      0.00000
    253      -0.1792      0.00000
    254      -0.0865      0.00000
    255      -0.0843      0.00000
    256      -0.0822      0.00000
    257      -0.0736      0.00000
    258       0.1675      0.00000
    259       0.1897      0.00000
    260       0.2142      0.00000
    261       0.2314      0.00000
    262       0.3140      0.00000
    263       0.4269      0.00000
    264       0.4324      0.00000
    265       0.6806      0.00000
    266       0.7905      0.00000
    267       0.8681      0.00000
    268       0.9742      0.00000
    269       1.0519      0.00000
    270       1.1754      0.00000
    271       1.2738      0.00000
    272       1.2975      0.00000
    273       1.3728      0.00000
    274       1.4498      0.00000
    275       1.5230      0.00000
    276       1.5776      0.00000
    277       1.6150      0.00000
    278       1.7257      0.00000
    279       1.7468      0.00000
    280       1.7534      0.00000
    281       1.7991      0.00000
    282       1.8582      0.00000
    283       1.8894      0.00000
    284       1.9075      0.00000
    285       1.9212      0.00000
    286       1.9256      0.00000
    287       1.9731      0.00000
    288       1.9897      0.00000
    289       2.0080      0.00000
    290       2.0322      0.00000
    291       2.0608      0.00000
    292       2.0896      0.00000
    293       2.1097      0.00000
    294       2.1719      0.00000
    295       2.1937      0.00000
    296       2.2926      0.00000
    297       2.3324      0.00000
    298       2.3552      0.00000
    299       2.4270      0.00000
    300       2.5064      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
-50.775  -0.020  -0.085  11.709   0.007   0.035   0.042  -0.007
 -0.020 -50.761  -0.061   0.007  11.704   0.025   0.004  -0.013
 -0.085  -0.061 -50.656   0.035   0.025  11.656  -0.009   0.004
 11.709   0.007   0.035   4.077  -0.003  -0.014  -0.015  -0.001
  0.007  11.704   0.025  -0.003   4.079  -0.010   0.002  -0.000
  0.035   0.025  11.656  -0.014  -0.010   4.095  -0.006   0.002
  0.042   0.004  -0.009  -0.015   0.002  -0.006 -10.132   0.030
 -0.007  -0.013   0.004  -0.001  -0.000   0.002   0.030 -10.143
  0.008  -0.016  -0.020   0.001   0.003   0.004   0.067  -0.075
  0.004   0.039  -0.006   0.002  -0.016  -0.004   0.041  -0.015
  0.018   0.000   0.032  -0.003  -0.001  -0.007  -0.027   0.020
  0.041   0.004  -0.009  -0.014   0.002  -0.006 -10.515   0.030
 -0.007  -0.013   0.004  -0.001  -0.000   0.002   0.030 -10.525
  0.008  -0.016  -0.020   0.001   0.003   0.004   0.065  -0.074
  0.004   0.038  -0.006   0.002  -0.015  -0.004   0.040  -0.014
  0.018   0.000   0.031  -0.003  -0.001  -0.007  -0.027   0.020
  0.003   0.002  -0.013   0.004   0.003   0.002   0.017   0.003
  0.005   0.003  -0.025   0.009   0.006   0.004   0.034   0.005
 pseudopotential strength for first ion, spin component:           2
-48.208  -0.043  -0.260  10.526   0.017   0.115   0.046  -0.014
 -0.043 -48.178  -0.184   0.017  10.514   0.081   0.024  -0.022
 -0.260  -0.184 -47.878   0.115   0.081  10.377  -0.048   0.024
 10.526   0.017   0.115   4.472  -0.007  -0.033  -0.016   0.004
  0.017  10.514   0.081  -0.007   4.477  -0.024  -0.009   0.006
  0.115   0.081  10.377  -0.033  -0.024   4.513   0.016  -0.009
  0.046   0.024  -0.048  -0.016  -0.009   0.016  -7.776  -0.223
 -0.014  -0.022   0.024   0.004   0.006  -0.009  -0.223  -8.048
  0.021  -0.015  -0.047  -0.006   0.003   0.018   0.140   0.114
  0.024   0.029  -0.034  -0.009  -0.010   0.012  -0.101  -0.197
  0.010  -0.010   0.064  -0.000   0.004  -0.025   0.032   0.016
  0.045   0.024  -0.047  -0.016  -0.008   0.016  -8.192  -0.220
 -0.014  -0.022   0.024   0.004   0.006  -0.008  -0.220  -8.461
  0.020  -0.015  -0.046  -0.006   0.003   0.017   0.137   0.113
  0.024   0.028  -0.033  -0.008  -0.010   0.011  -0.100  -0.194
  0.010  -0.010   0.063  -0.000   0.004  -0.024   0.032   0.015
  0.010   0.007  -0.018   0.001   0.001   0.004   0.061   0.009
  0.021   0.015  -0.037   0.004   0.003   0.008   0.121   0.017
 total augmentation occupancy for first ion, spin component:           1
  1.989  -0.000  -0.001  -0.045  -0.000  -0.003   0.006   0.010  -0.005   0.000  -0.001  -0.007  -0.008   0.003  -0.002   0.001
 -0.000   1.989  -0.001  -0.000  -0.045  -0.002   0.000   0.008  -0.001   0.006   0.001  -0.002  -0.006   0.001  -0.005   0.000
 -0.001  -0.001   1.990  -0.003  -0.002  -0.040   0.015   0.001   0.008   0.010  -0.014  -0.010  -0.003  -0.004  -0.007   0.009
 -0.045  -0.000  -0.003   0.202   0.010   0.043   0.110   0.117  -0.080  -0.172   0.120  -0.142  -0.148   0.092   0.145  -0.108
 -0.000  -0.045  -0.002   0.010   0.195   0.030  -0.172   0.063  -0.108   0.231   0.056   0.145  -0.088   0.107  -0.244  -0.052
 -0.003  -0.002  -0.040   0.043   0.030   0.149   0.359  -0.240   0.256   0.255  -0.276  -0.367   0.190  -0.228  -0.261   0.262
  0.006   0.000   0.015   0.110  -0.172   0.359   5.989  -0.936   1.059   0.114  -1.311  -4.695  -0.035  -0.736  -0.533   1.430
  0.010   0.008   0.001   0.117   0.063  -0.240  -0.936   5.975   0.003  -0.622  -0.017  -0.029  -5.758   0.647  -0.062   0.109
 -0.005  -0.001   0.008  -0.080  -0.108   0.256   1.059   0.003   6.243   0.858  -0.488  -0.739   0.647  -4.549  -0.631   0.490
  0.000   0.006   0.010  -0.172   0.231   0.255   0.114  -0.622   0.858   5.909  -0.870  -0.532  -0.066  -0.628  -4.322   0.955
 -0.001   0.001  -0.014   0.120   0.056  -0.276  -1.311  -0.017  -0.488  -0.870   6.818   1.431   0.109   0.490   0.955  -4.929
 -0.007  -0.002  -0.010  -0.142   0.145  -0.367  -4.695  -0.029  -0.739  -0.532   1.431   4.512   0.818   0.481   0.904  -1.562
 -0.008  -0.006  -0.003  -0.148  -0.088   0.190  -0.035  -5.758   0.647  -0.066   0.109   0.818   6.413  -1.182   0.630  -0.159
  0.003   0.001  -0.004   0.092   0.107  -0.228  -0.736   0.647  -4.549  -0.628   0.490   0.481  -1.182   4.028   0.468  -0.498
 -0.002  -0.005  -0.007   0.145  -0.244  -0.261  -0.533  -0.062  -0.631  -4.322   0.955   0.904   0.630   0.468   3.879  -1.036
  0.001   0.000   0.009  -0.108  -0.052   0.262   1.430   0.109   0.490   0.955  -4.929  -1.562  -0.159  -0.498  -1.036   4.234
 -0.046  -0.033   0.032  -0.085  -0.061  -0.015  -0.729  -0.007  -0.490  -0.518   0.854   0.734   0.072   0.428   0.521  -0.793
  0.024   0.017  -0.017   0.006   0.005  -0.006   0.028   0.041   0.033   0.020  -0.086  -0.029  -0.032  -0.038  -0.021   0.088
 total augmentation occupancy for first ion, spin component:           2
 -0.003   0.000  -0.000  -0.009   0.000   0.000   0.004  -0.003   0.005   0.005  -0.000  -0.003   0.003  -0.005  -0.005   0.001
  0.000  -0.003  -0.000   0.000  -0.010   0.000   0.005  -0.005  -0.002   0.001  -0.003  -0.005   0.004   0.001   0.000   0.003
 -0.000  -0.000  -0.002   0.000   0.000  -0.009  -0.013   0.004  -0.008  -0.009   0.012   0.012  -0.004   0.008   0.008  -0.011
 -0.009   0.000   0.000   0.016  -0.001  -0.003  -0.027  -0.009  -0.040  -0.099   0.068   0.027   0.013   0.021   0.063  -0.042
  0.000  -0.010   0.000  -0.001   0.016  -0.002  -0.099  -0.004  -0.022   0.042   0.051   0.063   0.008   0.013  -0.016  -0.031
  0.000   0.000  -0.009  -0.003  -0.002   0.028   0.152  -0.155   0.144   0.108  -0.140  -0.086   0.105  -0.093  -0.061   0.087
  0.004   0.005  -0.013  -0.027  -0.099   0.152   3.765  -2.230   0.977  -0.627  -0.414  -1.865   1.525  -0.683   0.393   0.345
 -0.003  -0.005   0.004  -0.009  -0.004  -0.155  -2.230   1.648   1.146  -1.490   0.362   1.513  -0.483  -0.733   0.998  -0.280
  0.005  -0.002  -0.008  -0.040  -0.022   0.144   0.977   1.146   4.654   0.923  -0.198  -0.682  -0.738  -2.488  -0.672   0.155
  0.005   0.001  -0.009  -0.099   0.042   0.108  -0.627  -1.490   0.923   4.204  -0.162   0.394   1.007  -0.671  -2.141   0.138
 -0.000  -0.003   0.012   0.068   0.051  -0.140  -0.414   0.362  -0.198  -0.162   5.090   0.353  -0.271   0.151   0.142  -2.767
 -0.003  -0.005   0.012   0.027   0.063  -0.086  -1.865   1.513  -0.682   0.394   0.353   0.810  -1.088   0.488  -0.296  -0.232
  0.003   0.004  -0.004   0.013   0.008   0.105   1.525  -0.483  -0.738   1.007  -0.271  -1.088  -0.152   0.524  -0.723   0.189
 -0.005   0.001   0.008   0.021   0.013  -0.093  -0.683  -0.733  -2.488  -0.671   0.151   0.488   0.524   1.266   0.467  -0.109
 -0.005   0.000   0.008   0.063  -0.016  -0.061   0.393   0.998  -0.672  -2.141   0.142  -0.296  -0.723   0.467   1.018  -0.095
  0.001   0.003  -0.011  -0.042  -0.031   0.087   0.345  -0.280   0.155   0.138  -2.767  -0.232   0.189  -0.109  -0.095   1.471
  0.002   0.002  -0.002   0.016   0.012  -0.035  -0.183   0.139  -0.191  -0.130   0.235   0.129  -0.087   0.125   0.092  -0.157
 -0.001  -0.001   0.000  -0.005  -0.004   0.005  -0.014   0.030  -0.014  -0.010   0.003  -0.005  -0.026   0.009  -0.003   0.003


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.283   6.315   4.882  11.480
  2        0.214   6.212   4.958  11.384
  3        0.420   0.450   9.896  10.766
  4        0.420   0.450   9.896  10.766
  5        0.426   0.466   9.899  10.791
  6        0.421   0.451   9.894  10.766
  7        0.421   0.451   9.894  10.766
  8        0.421   0.451   9.894  10.766
  9        0.642   0.047   0.000   0.689
 10        0.641   0.047   0.000   0.688
 11        0.641   0.047   0.000   0.689
 12        0.641   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   0.689
 16        0.641   0.047   0.000   0.689
 17        0.641   0.047   0.000   0.688
 18        0.642   0.047   0.000   0.689
 19        0.641   0.047   0.000   0.689
 20        0.641   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        0.642   0.047   0.000   0.689
 24        0.642   0.047   0.000   0.689
 25        0.642   0.047   0.000   0.689
 26        0.642   0.047   0.000   0.689
 27        0.642   0.047   0.000   0.689
 28        0.641   0.047   0.000   0.688
 29        0.641   0.047   0.000   0.688
 30        0.642   0.047   0.000   0.689
 31        0.642   0.047   0.000   0.689
 32        0.642   0.047   0.000   0.689
 33        0.620   0.119   0.000   0.739
 34        0.871   1.767   0.000   2.637
 35        0.872   1.769   0.000   2.641
 36        0.871   1.768   0.000   2.639
 37        0.871   1.768   0.000   2.639
 38        0.871   1.768   0.000   2.639
 39        0.871   1.768   0.000   2.639
 40        0.870   1.766   0.000   2.635
 41        0.872   1.768   0.000   2.640
 42        0.872   1.769   0.000   2.641
 43        0.871   1.767   0.000   2.637
 44        0.871   1.768   0.000   2.639
 45        0.871   1.768   0.000   2.639
 46        0.872   1.769   0.000   2.641
 47        0.871   1.767   0.000   2.638
 48        0.871   1.768   0.000   2.639
 49        0.871   1.768   0.000   2.639
 50        0.871   1.768   0.000   2.639
 51        0.871   1.768   0.000   2.639
 52        0.872   1.769   0.000   2.641
 53        0.871   1.767   0.000   2.638
 54        0.870   1.765   0.000   2.635
 55        0.871   1.768   0.000   2.640
 56        0.871   1.768   0.000   2.639
 57        0.871   1.768   0.000   2.639
 58        0.862   1.686   0.000   2.548
 59        0.866   1.768   0.000   2.635
 60        0.861   1.688   0.000   2.550
 61        0.866   1.767   0.000   2.633
 62        0.861   1.686   0.000   2.547
 63        0.866   1.766   0.000   2.631
 64        0.860   1.685   0.000   2.545
 65        0.865   1.764   0.000   2.629
 66        0.862   1.686   0.000   2.548
 67        0.866   1.768   0.000   2.635
 68        0.861   1.688   0.000   2.550
 69        0.866   1.767   0.000   2.633
 70        0.861   1.689   0.000   2.550
 71        0.866   1.767   0.000   2.633
 72        0.861   1.687   0.000   2.548
 73        0.866   1.767   0.000   2.633
 74        0.861   1.687   0.000   2.548
 75        0.866   1.767   0.000   2.633
 76        0.861   1.689   0.000   2.550
 77        0.866   1.767   0.000   2.633
 78        0.860   1.686   0.000   2.546
 79        0.865   1.765   0.000   2.630
 80        0.861   1.687   0.000   2.548
 81        0.866   1.767   0.000   2.633
 82        1.551   3.467   0.000   5.018
 83        1.547   3.465   0.000   5.012
 84        1.569   3.564   0.000   5.134
 85        1.569   3.573   0.000   5.142
 86        1.567   3.572   0.000   5.139
 87        1.567   3.572   0.000   5.138
 88        1.566   3.573   0.000   5.139
 89        1.566   3.573   0.000   5.139
 90        1.567   3.576   0.000   5.142
 91        1.567   3.579   0.000   5.146
 92        1.569   3.573   0.000   5.142
 93        1.569   3.564   0.000   5.134
 94        1.567   3.572   0.000   5.139
 95        1.567   3.572   0.000   5.138
 96        1.565   3.584   0.000   5.148
 97        1.568   3.567   0.000   5.135
 98        1.566   3.573   0.000   5.140
 99        1.566   3.573   0.000   5.139
100        1.566   3.573   0.000   5.139
101        1.566   3.573   0.000   5.140
102        1.565   3.584   0.000   5.148
103        1.568   3.567   0.000   5.135
104        1.568   3.567   0.000   5.135
105        1.565   3.581   0.000   5.146
106        1.566   3.573   0.000   5.139
107        1.566   3.573   0.000   5.139
108        1.569   3.516   0.000   5.084
------------------------------------------------
tot      102.946 196.563  69.213 368.722
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.026   0.035   3.508   3.569
  2        0.023   0.052   4.296   4.371
  3        0.001   0.001   0.003   0.006
  4        0.001   0.001   0.003   0.006
  5        0.002   0.002   0.003   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        0.007   0.001   0.000   0.008
 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   0.001   0.000   0.001
 41       -0.000   0.000   0.000   0.000
 42       -0.000  -0.000   0.000  -0.000
 43        0.000   0.000   0.000   0.000
 44       -0.000   0.000   0.000  -0.000
 45       -0.000   0.000   0.000  -0.000
 46        0.000   0.001   0.000   0.001
 47        0.000   0.002   0.000   0.002
 48        0.000   0.000   0.000   0.000
 49        0.000   0.000   0.000   0.000
 50        0.000   0.000   0.000   0.000
 51        0.000   0.000   0.000   0.000
 52        0.000   0.001   0.000   0.001
 53        0.000   0.002   0.000   0.002
 54        0.000   0.002   0.000   0.002
 55        0.000   0.001   0.000   0.001
 56        0.000   0.000   0.000   0.000
 57        0.000   0.000   0.000   0.000
 58        0.001   0.006   0.000   0.007
 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        0.000   0.000   0.000   0.000
 64        0.002   0.007   0.000   0.009
 65       -0.000  -0.001   0.000  -0.001
 66        0.001   0.006   0.000   0.007
 67       -0.000   0.000   0.000   0.000
 68       -0.000  -0.000   0.000  -0.000
 69        0.000   0.000   0.000   0.000
 70        0.002   0.012   0.000   0.014
 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        0.000   0.000   0.000   0.000
 76        0.002   0.012   0.000   0.014
 77        0.000   0.000   0.000   0.000
 78        0.002   0.012   0.000   0.014
 79        0.000   0.001   0.000   0.001
 80       -0.000  -0.000   0.000  -0.000
 81        0.000   0.000   0.000   0.000
 82        0.009   0.085   0.000   0.093
 83        0.005   0.063   0.000   0.068
 84        0.002  -0.001   0.000   0.001
 85        0.000   0.009   0.000   0.009
 86        0.000   0.002   0.000   0.002
 87        0.000   0.002   0.000   0.002
 88        0.000   0.002   0.000   0.002
 89        0.000   0.002   0.000   0.002
 90        0.001  -0.004   0.000  -0.003
 91        0.000   0.009   0.000   0.009
 92        0.000   0.009   0.000   0.009
 93        0.002  -0.001   0.000   0.001
 94        0.000   0.002   0.000   0.002
 95        0.000   0.002   0.000   0.002
 96        0.003   0.024   0.000   0.028
 97        0.000   0.009   0.000   0.009
 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        0.000   0.001   0.000   0.001
102        0.003   0.025   0.000   0.028
103        0.000   0.009   0.000   0.009
104        0.000   0.009   0.000   0.009
105        0.003   0.023   0.000   0.026
106        0.000   0.001   0.000   0.001
107        0.000   0.001   0.000   0.001
108        0.002   0.025   0.000   0.026
------------------------------------------------
tot        0.105   0.474   7.824   8.402
 
    FORLOC:  cpu time    0.1080: real time    0.1074
    FORNL :  cpu time   21.6614: real time   21.6771
    STRESS:  cpu time   32.5580: real time   32.5847
    FORCOR:  cpu time    0.6680: real time    0.6716
    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)   -5.57858

 E6    (eV) :    -3.7832
 E8    (eV) :    -1.7954
 % E8        : 32.18
    FORVDW:  cpu time    0.5960: real time    0.5997

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   283.03248   283.03248   283.03248
  Ewald   10952.30634 11612.22531 11643.83980   403.49167   -45.08984   288.57461
  Hartree 20861.42118 21300.63594 21433.54661   258.75554  -189.85026   185.11419
  E(xc)   -2197.96004 -2197.01793 -2197.72214     0.72416     1.00653     0.51744
  Local  -36809.33467-37900.62563-38079.88843  -650.05604   255.98791  -464.93177
  n-local -1162.12433 -1161.89920 -1160.93200     0.87557    -1.38288     0.61570
  augment   599.01215   595.68254   596.26996    -2.61416    -0.83328    -1.86102
  Kinetic  7471.32117  7464.68276  7479.30807   -11.77619   -20.89287    -8.44978
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -3.23747    -3.24049    -3.25971    -0.01480     0.02750    -0.01059
  -------------------------------------------------------------------------------------
  Total      -5.56318    -6.52422    -5.80536    -0.61425    -1.02718    -0.43121
  in kB      -1.99660    -2.34152    -2.08352    -0.22045    -0.36865    -0.15476
  external pressure =       -2.14 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
 -----------------------------------------------------------------------------------------------
   0.707E+03 -.427E+03 -.303E+03   -.706E+03 0.423E+03 0.300E+03   -.119E+01 0.427E+01 0.303E+01
   -.665E+03 0.433E+03 0.307E+03   0.663E+03 -.431E+03 -.306E+03   0.285E+01 -.200E+01 -.142E+01
   -.686E+02 0.757E+03 -.226E+03   0.688E+02 -.755E+03 0.225E+03   -.191E+00 -.278E+01 0.776E+00
   -.685E+02 0.368E+02 0.789E+03   0.687E+02 -.367E+02 -.787E+03   -.193E+00 -.184E+00 -.288E+01
   -.670E+03 -.342E+03 -.242E+03   0.667E+03 0.341E+03 0.242E+03   0.277E+01 0.133E+01 0.944E+00
   0.131E+02 -.653E+03 0.243E+03   -.131E+02 0.651E+03 -.242E+03   0.516E-01 0.206E+01 -.852E+00
   0.570E+03 0.325E+03 0.231E+03   -.569E+03 -.324E+03 -.230E+03   -.175E+01 -.121E+01 -.856E+00
   0.131E+02 0.137E+02 -.697E+03   -.132E+02 -.136E+02 0.695E+03   0.514E-01 -.124E+00 0.223E+01
   0.430E+02 -.820E+02 -.161E+02   -.430E+02 0.877E+02 0.149E+02   -.545E-01 -.574E+01 0.124E+01
   -.427E+02 0.855E+02 -.586E+00   0.472E+02 -.887E+02 -.142E+01   -.452E+01 0.324E+01 0.201E+01
   0.444E+02 0.252E+02 0.767E+02   -.492E+02 -.279E+02 -.790E+02   0.472E+01 0.268E+01 0.230E+01
   -.491E+02 -.264E+02 -.748E+02   0.495E+02 0.266E+02 0.807E+02   -.384E+00 -.130E+00 -.588E+01
   -.767E+00 0.558E+02 -.743E+02   0.818E+00 -.562E+02 0.802E+02   -.576E-01 0.395E+00 -.588E+01
   -.766E+00 -.517E+02 0.772E+02   0.817E+00 0.572E+02 -.795E+02   -.576E-01 -.542E+01 0.232E+01
   0.927E+02 -.529E+01 -.367E+01   -.978E+02 0.286E+01 0.194E+01   0.507E+01 0.242E+01 0.172E+01
   -.938E+02 -.425E+01 -.312E+01   0.988E+02 0.168E+01 0.130E+01   -.501E+01 0.258E+01 0.182E+01
   -.427E+02 0.277E+02 0.809E+02   0.472E+02 -.306E+02 -.832E+02   -.452E+01 0.297E+01 0.239E+01
   0.430E+02 -.423E+02 -.720E+02   -.430E+02 0.430E+02 0.779E+02   -.546E-01 -.726E+00 -.583E+01
   0.445E+02 0.807E+02 -.153E+01   -.492E+02 -.837E+02 -.245E+00   0.472E+01 0.306E+01 0.177E+01
   -.491E+02 -.794E+02 -.166E+00   0.495E+02 0.850E+02 -.166E+01   -.385E+00 -.559E+01 0.182E+01
   -.410E+02 0.830E+02 0.657E+01   0.410E+02 -.888E+02 -.528E+01   0.456E-01 0.575E+01 -.129E+01
   0.442E+02 -.815E+02 -.744E+01   -.488E+02 0.847E+02 0.935E+01   0.457E+01 -.321E+01 -.190E+01
   0.471E+02 0.252E+02 0.744E+02   -.475E+02 -.253E+02 -.803E+02   0.396E+00 0.118E+00 0.588E+01
   -.465E+02 -.256E+02 -.756E+02   0.512E+02 0.283E+02 0.779E+02   -.472E+01 -.267E+01 -.231E+01
   -.465E+02 -.798E+02 0.817E+00   0.512E+02 0.828E+02 0.941E+00   -.472E+01 -.306E+01 -.176E+01
   0.471E+02 0.786E+02 -.856E+00   -.475E+02 -.842E+02 0.269E+01   0.397E+00 0.559E+01 -.183E+01
   -.410E+02 0.336E+02 0.762E+02   0.410E+02 -.343E+02 -.820E+02   0.459E-01 0.679E+00 0.586E+01
   0.442E+02 -.339E+02 -.745E+02   -.488E+02 0.368E+02 0.769E+02   0.457E+01 -.286E+01 -.240E+01
   0.922E+02 -.342E+01 -.234E+01   -.972E+02 0.598E+01 0.415E+01   0.500E+01 -.256E+01 -.181E+01
   -.924E+02 -.180E+00 -.224E+00   0.975E+02 0.261E+01 0.196E+01   -.507E+01 -.243E+01 -.173E+01
   0.741E+00 -.539E+02 0.748E+02   -.780E+00 0.543E+02 -.807E+02   0.350E-01 -.393E+00 0.588E+01
   0.737E+00 0.528E+02 -.756E+02   -.777E+00 -.583E+02 0.779E+02   0.348E-01 0.542E+01 -.231E+01
   0.175E+03 0.283E+02 0.203E+02   -.183E+03 -.281E+02 -.201E+02   0.809E+01 -.280E+00 -.179E+00
   0.109E+03 -.169E+03 -.571E+02   -.110E+03 0.171E+03 0.570E+02   0.243E+00 -.177E+01 0.150E+00
   -.786E+02 0.197E+03 -.231E+02   0.800E+02 -.199E+03 0.225E+02   -.137E+01 0.137E+01 0.597E+00
   0.818E+02 0.464E+02 0.179E+03   -.833E+02 -.472E+02 -.180E+03   0.142E+01 0.823E+00 0.101E+01
   -.123E+03 -.664E+02 -.153E+03   0.123E+03 0.667E+02 0.155E+03   -.359E+00 -.208E+00 -.188E+01
   -.168E+01 0.139E+03 -.151E+03   0.169E+01 -.139E+03 0.152E+03   -.149E-01 0.417E+00 -.188E+01
   -.166E+01 -.963E+02 0.181E+03   0.167E+01 0.979E+02 -.182E+03   -.142E-01 -.164E+01 0.101E+01
   0.202E+03 -.332E+02 -.234E+02   -.204E+03 0.327E+02 0.230E+02   0.170E+01 0.491E+00 0.349E+00
   -.204E+03 -.302E+02 -.217E+02   0.206E+03 0.296E+02 0.212E+02   -.186E+01 0.677E+00 0.478E+00
   -.786E+02 0.433E+02 0.194E+03   0.800E+02 -.444E+02 -.195E+03   -.137E+01 0.102E+01 0.110E+01
   0.109E+03 -.110E+03 -.141E+03   -.110E+03 0.110E+03 0.143E+03   0.243E+00 -.442E+00 -.172E+01
   0.818E+02 0.184E+03 -.153E+02   -.833E+02 -.185E+03 0.148E+02   0.142E+01 0.123E+01 0.441E+00
   -.123E+03 -.166E+03 -.122E+02   0.124E+03 0.168E+03 0.117E+02   -.359E+00 -.184E+01 0.423E+00
   -.101E+03 0.177E+03 0.150E+02   0.102E+03 -.179E+03 -.146E+02   -.283E+00 0.187E+01 -.315E+00
   0.856E+02 -.186E+03 -.163E+02   -.870E+02 0.187E+03 0.169E+02   0.139E+01 -.128E+01 -.510E+00
   0.114E+03 0.618E+02 0.153E+03   -.114E+03 -.620E+02 -.155E+03   0.412E+00 0.194E+00 0.186E+01
   -.915E+02 -.497E+02 -.176E+03   0.929E+02 0.505E+02 0.177E+03   -.140E+01 -.787E+00 -.104E+01
   -.916E+02 -.183E+03 0.114E+02   0.930E+02 0.184E+03 -.110E+02   -.140E+01 -.124E+01 -.400E+00
   0.114E+03 0.165E+03 0.771E+01   -.114E+03 -.167E+03 -.726E+01   0.412E+00 0.182E+01 -.431E+00
   -.101E+03 0.725E+02 0.162E+03   0.102E+03 -.728E+02 -.164E+03   -.283E+00 0.320E+00 0.187E+01
   0.856E+02 -.767E+02 -.170E+03   -.871E+02 0.776E+02 0.171E+03   0.139E+01 -.904E+00 -.104E+01
   0.202E+03 0.195E+01 0.158E+01   -.204E+03 -.131E+01 -.113E+01   0.176E+01 -.626E+00 -.442E+00
   -.203E+03 0.787E+01 0.536E+01   0.204E+03 -.732E+01 -.497E+01   -.174E+01 -.544E+00 -.387E+00
   0.121E+01 -.132E+03 0.155E+03   -.122E+01 0.132E+03 -.157E+03   0.940E-03 -.447E+00 0.185E+01
   0.121E+01 0.103E+03 -.175E+03   -.122E+01 -.104E+03 0.176E+03   0.134E-02 0.160E+01 -.103E+01
   0.170E+03 0.120E+03 -.234E+03   -.174E+03 -.122E+03 0.237E+03   0.433E+01 0.210E+01 -.294E+01
   0.594E+02 0.424E+02 -.965E+02   -.598E+02 -.427E+02 0.970E+02   0.490E+00 0.300E+00 -.493E+00
   -.208E+03 -.111E+03 0.161E+03   0.212E+03 0.113E+03 -.164E+03   -.384E+01 -.233E+01 0.323E+01
   -.714E+02 -.377E+02 0.531E+02   0.719E+02 0.380E+02 -.534E+02   -.464E+00 -.279E+00 0.386E+00
   -.705E+01 0.236E+03 0.168E+03   0.697E+01 -.241E+03 -.171E+03   0.765E-01 0.454E+01 0.322E+01
   -.305E+01 0.795E+02 0.564E+02   0.304E+01 -.800E+02 -.568E+02   0.451E-02 0.562E+00 0.399E+00
   -.537E+01 -.243E+03 -.172E+03   0.532E+01 0.247E+03 0.176E+03   0.396E-01 -.470E+01 -.333E+01
   0.139E+01 -.895E+02 -.635E+02   -.143E+01 0.901E+02 0.639E+02   0.425E-01 -.624E+00 -.442E+00
   0.170E+03 -.182E+03 0.191E+03   -.174E+03 0.184E+03 -.193E+03   0.433E+01 -.208E+01 0.296E+01
   0.594E+02 -.771E+02 0.719E+02   -.598E+02 0.774E+02 -.723E+02   0.490E+00 -.368E+00 0.447E+00
   -.208E+03 0.115E+03 -.158E+03   0.212E+03 -.117E+03 0.161E+03   -.384E+01 0.228E+01 -.327E+01
   -.715E+02 0.377E+02 -.530E+02   0.719E+02 -.379E+02 0.534E+02   -.464E+00 0.272E+00 -.390E+00
   -.187E+03 -.111E+03 0.151E+03   0.191E+03 0.114E+03 -.154E+03   -.412E+01 -.254E+01 0.290E+01
   -.554E+02 -.350E+02 0.414E+02   0.559E+02 0.353E+02 -.417E+02   -.511E+00 -.308E+00 0.358E+00
   0.189E+03 0.109E+03 -.158E+03   -.193E+03 -.111E+03 0.161E+03   0.399E+01 0.229E+01 -.329E+01
   0.595E+02 0.338E+02 -.513E+02   -.600E+02 -.341E+02 0.517E+02   0.543E+00 0.310E+00 -.444E+00
   0.189E+03 -.113E+03 0.155E+03   -.193E+03 0.115E+03 -.158E+03   0.399E+01 -.235E+01 0.324E+01
   0.595E+02 -.373E+02 0.489E+02   -.600E+02 0.376E+02 -.493E+02   0.544E+00 -.318E+00 0.440E+00
   -.187E+03 0.106E+03 -.155E+03   0.191E+03 -.108E+03 0.158E+03   -.412E+01 0.189E+01 -.336E+01
   -.554E+02 0.275E+02 -.467E+02   0.559E+02 -.277E+02 0.471E+02   -.511E+00 0.237E+00 -.408E+00
   0.489E+01 0.216E+03 0.153E+03   -.514E+01 -.221E+03 -.157E+03   0.251E+00 0.463E+01 0.328E+01
   0.277E+01 0.616E+02 0.437E+02   -.282E+01 -.621E+02 -.441E+02   0.336E-01 0.601E+00 0.426E+00
   0.457E+01 -.220E+03 -.156E+03   -.443E+01 0.225E+03 0.160E+03   -.146E+00 -.460E+01 -.326E+01
   0.221E+01 -.705E+02 -.500E+02   -.220E+01 0.711E+02 0.504E+02   -.102E-01 -.620E+00 -.441E+00
   -.563E+02 -.190E+02 -.135E+02   0.526E+02 0.217E+02 0.153E+02   0.366E+01 -.263E+01 -.187E+01
   -.764E+01 0.112E+02 0.799E+01   0.974E+01 -.124E+02 -.881E+01   -.210E+01 0.116E+01 0.826E+00
   0.289E+03 -.151E+03 -.473E+03   -.294E+03 0.191E+03 0.480E+03   0.438E+01 -.398E+02 -.701E+01
   0.897E+02 0.493E+03 -.248E+03   -.684E+02 -.528E+03 0.238E+03   -.212E+02 0.356E+02 0.102E+02
   -.143E+03 -.394E+02 0.494E+03   0.118E+03 0.232E+02 -.524E+03   0.251E+02 0.161E+02 0.293E+02
   -.456E+03 -.258E+03 -.456E+02   0.472E+03 0.268E+03 0.826E+02   -.159E+02 -.998E+01 -.370E+02
   -.142E+02 0.529E+03 -.355E+02   0.143E+02 -.547E+03 0.726E+02   -.810E-01 0.187E+02 -.370E+02
   -.142E+02 0.141E+03 0.511E+03   0.142E+02 -.112E+03 -.541E+03   -.739E-01 -.288E+02 0.299E+02
   0.279E+03 -.364E+03 -.258E+03   -.317E+03 0.357E+03 0.253E+03   0.385E+02 0.659E+01 0.469E+01
   -.345E+03 -.332E+03 -.236E+03   0.386E+03 0.327E+03 0.233E+03   -.417E+02 0.463E+01 0.327E+01
   0.896E+02 -.715E+02 0.547E+03   -.683E+02 0.502E+02 -.577E+03   -.213E+02 0.213E+02 0.302E+02
   0.289E+03 -.497E+03 0.139E+02   -.294E+03 0.516E+03 0.214E+02   0.439E+01 -.198E+02 -.353E+02
   -.143E+03 0.454E+03 -.200E+03   0.118E+03 -.487E+03 0.195E+03   0.251E+02 0.330E+02 0.553E+01
   -.456E+03 -.128E+03 -.229E+03   0.472E+03 0.167E+03 0.226E+03   -.159E+02 -.383E+02 0.282E+01
   -.401E+03 0.121E+03 0.237E+03   0.413E+03 -.158E+03 -.234E+03   -.118E+02 0.379E+02 -.296E+01
   -.943E+02 -.443E+03 0.211E+03   0.690E+02 0.476E+03 -.206E+03   0.253E+02 -.334E+02 -.450E+01
   0.430E+03 0.236E+03 0.377E+02   -.447E+03 -.244E+03 -.747E+02   0.165E+02 0.844E+01 0.371E+02
   0.102E+03 0.721E+02 -.480E+03   -.761E+02 -.586E+02 0.510E+03   -.256E+02 -.136E+02 -.296E+02
   0.102E+03 -.429E+03 0.227E+03   -.760E+02 0.462E+03 -.224E+03   -.256E+02 -.324E+02 -.301E+01
   0.430E+03 0.113E+03 0.210E+03   -.447E+03 -.151E+03 -.206E+03   0.165E+02 0.378E+02 -.430E+01
   -.401E+03 0.264E+03 0.353E+02   0.413E+03 -.274E+03 -.720E+02   -.118E+02 0.973E+01 0.367E+02
   -.942E+02 0.524E+02 -.488E+03   0.689E+02 -.371E+02 0.518E+03   0.253E+02 -.153E+02 -.301E+02
   0.337E+03 0.295E+03 0.210E+03   -.379E+03 -.289E+03 -.205E+03   0.413E+02 -.638E+01 -.452E+01
   -.303E+03 0.308E+03 0.218E+03   0.342E+03 -.302E+03 -.214E+03   -.390E+02 -.650E+01 -.462E+01
   0.159E+02 -.493E+03 0.421E+02   -.163E+02 0.512E+03 -.793E+02   0.452E+00 -.184E+02 0.372E+02
   0.158E+02 -.123E+03 -.479E+03   -.163E+02 0.942E+02 0.509E+03   0.451E+00 0.290E+02 -.297E+02
   0.577E+03 0.338E+03 0.239E+03   -.547E+03 -.355E+03 -.251E+03   -.296E+02 0.172E+02 0.121E+02
 -----------------------------------------------------------------------------------------------
   0.230E+02 -.121E+02 -.851E+01   -.796E-12 0.568E-12 -.739E-12   -.230E+02 0.121E+02 0.852E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.42878      6.17811      4.38381         0.018614     -0.012216     -0.009731
     29.48906     14.98018     10.62895        -0.015072     -0.013056     -0.009356
      9.26040      3.50108      4.42485        -0.000142      0.001332      0.002335
      9.26019      5.33304      1.84325        -0.000149      0.002884      0.000410
     10.87538      6.22874      4.41959         0.006503      0.005297      0.003842
     27.83720     17.84075     10.69293         0.000807     -0.000905      0.001419
     26.21066     15.05925     10.68493        -0.002606      0.001607      0.000843
     27.83702     15.98590     13.30758         0.000683      0.001206     -0.001399
     23.22852      5.21776      7.28094         0.001653     -0.002770      0.005959
     16.05239     17.40248      6.98522         0.002122      0.005680     -0.000100
     21.25098     12.18920     14.11356         0.000882     -0.002223     -0.001024
     14.09969      8.09634      2.48676         0.000649     -0.001030     -0.003185
     18.59315     15.81092      2.48188        -0.006230      0.001964      0.001134
     18.59309      7.56541     14.10323        -0.006352      0.001335      0.001747
     25.44344      9.59151      6.80390         0.000586     -0.001799     -0.001335
     11.32008      9.54929      6.77799        -0.002314     -0.000408     -0.000214
     16.05189     12.34138     14.11909         0.002033      0.001817      0.005541
     23.22804      8.59567      2.52067         0.001701      0.004802     -0.004364
     21.25094     17.34740      6.84341         0.001303     -0.001357     -0.001665
     14.10066      5.02066      6.81906         0.000756     -0.002419      0.000007
     14.19052     16.37463      8.31006        -0.000253      0.002881     -0.000831
     21.34791      4.18122      8.57699         0.001225     -0.001545      0.006110
     23.00960     13.22993     12.65858        -0.000131     -0.001893     -0.000799
     15.86158      9.13113      1.03258         0.001382      0.000263      0.000416
     15.86257      3.98991      8.27613         0.002236      0.001197      0.000522
     23.00951     16.31789      8.30644        -0.000082     -0.001251     -0.001527
     14.18992     13.25225     12.71136        -0.000232      0.000162      0.003072
     21.34737      9.47658      1.11420         0.001215      0.005351     -0.003378
     25.47656     11.63368      8.25273        -0.000390      0.002304      0.001515
     11.35329     11.58889      8.22498        -0.007869      0.001329      0.000974
     18.55603      5.52047     12.65259        -0.004398      0.002231      0.001184
     18.55608     13.76622      1.03088        -0.004448      0.001881      0.001871
      5.60691      4.90407      3.47766         0.022823     -0.014409     -0.010268
     23.22997      4.15219      7.50906         0.008671      0.010888     -0.000626
     15.22404     18.00968      7.34748         0.007088      0.003773     -0.002054
     22.11846     12.68153     14.55139        -0.009394     -0.008417      0.008902
     14.01601      8.06549      1.40104        -0.001817     -0.003266      0.016300
     18.58265     15.89804      1.39615        -0.002602      0.009448      0.008610
     18.58259      6.56939     14.54411        -0.002197      0.011450      0.005981
     26.38869     10.03331      7.11820        -0.001941     -0.010695     -0.007750
     10.39074     10.01243      7.10570        -0.006112     -0.001198     -0.001286
     15.22352     12.88384     14.57256         0.007463     -0.000521      0.004335
     23.22947      8.45906      1.43956         0.008957      0.002768      0.009731
     22.11865     17.92316      7.16313        -0.009555      0.005198     -0.010808
     14.01677      3.98587      7.14899        -0.002260      0.013077     -0.009060
     14.18810     17.43881      8.07779        -0.006307     -0.008016      0.009598
     22.18601      3.57746      8.23071        -0.006222     -0.003586      0.008678
     23.09468     13.25863     13.74416         0.008672      0.003092     -0.017020
     14.99373      8.64029      0.59389         0.013809      0.008461     -0.004213
     14.99450      3.41390      7.95813         0.012367     -0.002453      0.009305
     23.09483     17.35187      7.97454         0.009130     -0.013918      0.008554
     14.18755     13.38454     13.79253        -0.006328      0.006349     -0.010856
     22.18550      8.95034      0.65873        -0.006537      0.006940     -0.007108
     26.40679     11.17080      7.92517        -0.005301      0.006987      0.005476
     10.40849     11.14689      7.91052         0.002607      0.006452      0.004571
     18.56220      5.43395     13.73849        -0.002512     -0.004337     -0.010364
     18.56222     14.76260      0.59055        -0.002237     -0.011832     -0.000119
      6.96630      3.94181      6.21089         0.002187     -0.004929      0.000875
      5.87585      3.35961      7.05510         0.006963     -0.001402      0.000064
     11.85405      6.80384      1.69520         0.003668      0.000162      0.007496
     12.90388      7.43203      0.82480         0.000755     -0.002859     -0.004485
      9.25749      2.37916      1.68775        -0.005769      0.002408      0.001343
      9.25248      1.15369      0.81823        -0.006169      0.008339      0.005395
      9.19730      8.21685      5.83060        -0.001830     -0.003992     -0.002903
      9.17128      9.44275      6.70034         0.001298      0.000272      0.000746
      6.96586      7.16431      1.66963         0.002049     -0.000542     -0.005101
      5.87536      7.76885      0.84133         0.007175     -0.001119     -0.000895
     11.85445      3.84693      5.86159         0.003543      0.008389     -0.002822
     12.90436      3.23288      6.74185         0.001445     -0.005875      0.000017
     30.41638     17.59700      9.29454         0.001152     -0.019536      0.006476
     31.53415     18.22739      8.52016        -0.004850      0.001285      0.007822
     25.26696     14.50058     13.44924         0.003481      0.002509      0.000714
     24.21003     13.88707     14.32038         0.004512      0.001970     -0.001174
     25.26726     17.48365      9.24396         0.003328      0.002419      0.002347
     24.21044     18.10321      8.37695         0.004494     -0.001417      0.002149
     30.41587     14.58524     13.53994         0.001625     -0.000656     -0.019785
     31.53363     14.06254     14.39077        -0.005662      0.008407     -0.000769
     27.65595     12.96357      9.19819         0.004411     -0.002326     -0.002173
     27.62674     11.73932      8.32965        -0.010047     -0.001562     -0.001065
     27.84700     18.95471     13.44833        -0.001627     -0.001592     -0.000602
     27.88183     20.17860     14.31666        -0.002676      0.001530     -0.000062
      9.23291      5.36897      3.80954         0.016089     -0.001354     -0.001120
     27.84338     15.96843     11.32995        -0.006905      0.001909      0.001245
      6.97908      5.22147      6.05076        -0.013296     -0.003697     -0.003105
      7.80017      3.12824      5.70597         0.008716      0.008871      0.012707
     10.88847      6.21155      1.10845         0.001025     -0.006314      0.005055
     12.01275      6.91039      2.95991         0.002704     -0.000741     -0.001014
      9.26119      2.19223      2.95172        -0.008909      0.004964      0.003941
      9.26100      3.51051      1.09390        -0.008874      0.004639      0.003704
      8.07674      7.70670      5.46823         0.002744     -0.004894     -0.003509
     10.35013      7.77749      5.51930        -0.000835     -0.002566     -0.002042
      7.79996      6.41936      1.06840         0.009224      0.014478      0.004164
      6.97838      7.43547      2.93044        -0.013278     -0.004129     -0.001782
     10.88872      3.09757      5.49658         0.000611      0.001986     -0.007850
     12.01319      5.07583      5.54435         0.002758     -0.001185     -0.000389
     30.52167     16.35228      9.56788        -0.007603      0.002084     -0.002763
     29.43485     18.34259      9.62993        -0.006444      0.001122      0.005433
     25.09264     14.42635     12.18582         0.002614     -0.000059      0.000040
     26.26074     15.04742     14.03855        -0.001059      0.001527     -0.003445
     26.26118     18.22043      9.56522        -0.001072     -0.002647      0.002443
     25.09267     16.26681      9.59168         0.002510     -0.000691     -0.000097
     30.52118     14.43190     12.27484        -0.007815     -0.001910      0.002072
     29.43439     15.14826     14.13282        -0.006045      0.005293     -0.001007
     26.53435     13.46325      9.55238        -0.008993      0.002786      0.002239
     28.80144     13.42879      9.52848        -0.010586     -0.008904     -0.005998
     27.83279     19.13885     12.18398         0.001024     -0.001809      0.001251
     27.83278     17.82220     14.03987         0.001101      0.000822     -0.002124
      6.58002      4.84994      3.44159         0.013189     -0.014352     -0.010161
 -----------------------------------------------------------------------------------
    total drift:                               -0.001619      0.006718      0.003565


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -751.50208839 eV

  energy  without entropy=     -751.50208839  energy(sigma->0) =     -751.50208839
 


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


    POTLOK:  cpu time    0.6880: real time    0.6872


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


 stress matrix after NEB project (eV)
     -5.56318     -0.61425     -0.43121
     -0.61425     -6.52422     -1.02718
     -0.43121     -1.02718     -5.80536
  FORCES: max atom, RMS     0.028878    0.010449
  FORCE total and by dimension    0.108590    0.022823
  Stress total and by dimension   10.509681    6.524224
 writing wavefunctions
     LOOP+:  cpu time  224.6900: real time  230.2502
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.283   6.315   4.882  11.480
  2        0.214   6.212   4.958  11.384
  3        0.420   0.450   9.896  10.766
  4        0.420   0.450   9.896  10.766
  5        0.426   0.466   9.899  10.791
  6        0.421   0.451   9.894  10.766
  7        0.421   0.451   9.894  10.766
  8        0.421   0.451   9.894  10.766
  9        0.642   0.047   0.000   0.689
 10        0.641   0.047   0.000   0.688
 11        0.641   0.047   0.000   0.689
 12        0.641   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   0.689
 16        0.641   0.047   0.000   0.689
 17        0.641   0.047   0.000   0.688
 18        0.642   0.047   0.000   0.689
 19        0.641   0.047   0.000   0.689
 20        0.641   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        0.642   0.047   0.000   0.689
 24        0.642   0.047   0.000   0.689
 25        0.642   0.047   0.000   0.689
 26        0.642   0.047   0.000   0.689
 27        0.642   0.047   0.000   0.689
 28        0.641   0.047   0.000   0.688
 29        0.641   0.047   0.000   0.688
 30        0.642   0.047   0.000   0.689
 31        0.642   0.047   0.000   0.689
 32        0.642   0.047   0.000   0.689
 33        0.620   0.119   0.000   0.739
 34        0.871   1.767   0.000   2.637
 35        0.872   1.769   0.000   2.641
 36        0.871   1.768   0.000   2.639
 37        0.871   1.768   0.000   2.639
 38        0.871   1.768   0.000   2.639
 39        0.871   1.768   0.000   2.639
 40        0.870   1.766   0.000   2.635
 41        0.872   1.768   0.000   2.640
 42        0.872   1.769   0.000   2.641
 43        0.871   1.767   0.000   2.637
 44        0.871   1.768   0.000   2.639
 45        0.871   1.768   0.000   2.639
 46        0.872   1.769   0.000   2.641
 47        0.871   1.767   0.000   2.638
 48        0.871   1.768   0.000   2.639
 49        0.871   1.768   0.000   2.639
 50        0.871   1.768   0.000   2.639
 51        0.871   1.768   0.000   2.639
 52        0.872   1.769   0.000   2.641
 53        0.871   1.767   0.000   2.638
 54        0.870   1.765   0.000   2.635
 55        0.871   1.768   0.000   2.640
 56        0.871   1.768   0.000   2.639
 57        0.871   1.768   0.000   2.639
 58        0.862   1.686   0.000   2.548
 59        0.866   1.768   0.000   2.635
 60        0.861   1.688   0.000   2.550
 61        0.866   1.767   0.000   2.633
 62        0.861   1.686   0.000   2.547
 63        0.866   1.766   0.000   2.631
 64        0.860   1.685   0.000   2.545
 65        0.865   1.764   0.000   2.629
 66        0.862   1.686   0.000   2.548
 67        0.866   1.768   0.000   2.635
 68        0.861   1.688   0.000   2.550
 69        0.866   1.767   0.000   2.633
 70        0.861   1.689   0.000   2.550
 71        0.866   1.767   0.000   2.633
 72        0.861   1.687   0.000   2.548
 73        0.866   1.767   0.000   2.633
 74        0.861   1.687   0.000   2.548
 75        0.866   1.767   0.000   2.633
 76        0.861   1.689   0.000   2.550
 77        0.866   1.767   0.000   2.633
 78        0.860   1.686   0.000   2.546
 79        0.865   1.765   0.000   2.630
 80        0.861   1.687   0.000   2.548
 81        0.866   1.767   0.000   2.633
 82        1.551   3.467   0.000   5.018
 83        1.547   3.465   0.000   5.012
 84        1.569   3.564   0.000   5.134
 85        1.569   3.573   0.000   5.142
 86        1.567   3.572   0.000   5.139
 87        1.567   3.572   0.000   5.138
 88        1.566   3.573   0.000   5.139
 89        1.566   3.573   0.000   5.139
 90        1.567   3.576   0.000   5.142
 91        1.567   3.579   0.000   5.146
 92        1.569   3.573   0.000   5.142
 93        1.569   3.564   0.000   5.134
 94        1.567   3.572   0.000   5.139
 95        1.567   3.572   0.000   5.138
 96        1.565   3.584   0.000   5.148
 97        1.568   3.567   0.000   5.135
 98        1.566   3.573   0.000   5.140
 99        1.566   3.573   0.000   5.139
100        1.566   3.573   0.000   5.139
101        1.566   3.573   0.000   5.140
102        1.565   3.584   0.000   5.148
103        1.568   3.567   0.000   5.135
104        1.568   3.567   0.000   5.135
105        1.565   3.581   0.000   5.146
106        1.566   3.573   0.000   5.139
107        1.566   3.573   0.000   5.139
108        1.569   3.516   0.000   5.084
------------------------------------------------
tot      102.946 196.563  69.213 368.722
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.026   0.035   3.508   3.569
  2        0.023   0.052   4.296   4.371
  3        0.001   0.001   0.003   0.006
  4        0.001   0.001   0.003   0.006
  5        0.002   0.002   0.003   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        0.007   0.001   0.000   0.008
 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   0.001   0.000   0.001
 41       -0.000   0.000   0.000   0.000
 42       -0.000  -0.000   0.000  -0.000
 43        0.000   0.000   0.000   0.000
 44       -0.000   0.000   0.000  -0.000
 45       -0.000   0.000   0.000  -0.000
 46        0.000   0.001   0.000   0.001
 47        0.000   0.002   0.000   0.002
 48        0.000   0.000   0.000   0.000
 49        0.000   0.000   0.000   0.000
 50        0.000   0.000   0.000   0.000
 51        0.000   0.000   0.000   0.000
 52        0.000   0.001   0.000   0.001
 53        0.000   0.002   0.000   0.002
 54        0.000   0.002   0.000   0.002
 55        0.000   0.001   0.000   0.001
 56        0.000   0.000   0.000   0.000
 57        0.000   0.000   0.000   0.000
 58        0.001   0.006   0.000   0.007
 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        0.000   0.000   0.000   0.000
 64        0.002   0.007   0.000   0.009
 65       -0.000  -0.001   0.000  -0.001
 66        0.001   0.006   0.000   0.007
 67       -0.000   0.000   0.000   0.000
 68       -0.000  -0.000   0.000  -0.000
 69        0.000   0.000   0.000   0.000
 70        0.002   0.012   0.000   0.014
 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        0.000   0.000   0.000   0.000
 76        0.002   0.012   0.000   0.014
 77        0.000   0.000   0.000   0.000
 78        0.002   0.012   0.000   0.014
 79        0.000   0.001   0.000   0.001
 80       -0.000  -0.000   0.000  -0.000
 81        0.000   0.000   0.000   0.000
 82        0.009   0.085   0.000   0.093
 83        0.005   0.063   0.000   0.068
 84        0.002  -0.001   0.000   0.001
 85        0.000   0.009   0.000   0.009
 86        0.000   0.002   0.000   0.002
 87        0.000   0.002   0.000   0.002
 88        0.000   0.002   0.000   0.002
 89        0.000   0.002   0.000   0.002
 90        0.001  -0.004   0.000  -0.003
 91        0.000   0.009   0.000   0.009
 92        0.000   0.009   0.000   0.009
 93        0.002  -0.001   0.000   0.001
 94        0.000   0.002   0.000   0.002
 95        0.000   0.002   0.000   0.002
 96        0.003   0.024   0.000   0.028
 97        0.000   0.009   0.000   0.009
 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        0.000   0.001   0.000   0.001
102        0.003   0.025   0.000   0.028
103        0.000   0.009   0.000   0.009
104        0.000   0.009   0.000   0.009
105        0.003   0.023   0.000   0.026
106        0.000   0.001   0.000   0.001
107        0.000   0.001   0.000   0.001
108        0.002   0.025   0.000   0.026
------------------------------------------------
tot        0.105   0.474   7.824   8.402
 

 total amount of memory used by VASP on root node   240604. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      30910. 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):      460.269
                            User time (sec):      312.780
                          System time (sec):      147.489
                         Elapsed time (sec):      481.501
  
                   Maximum memory used (kb):      429656.
                   Average memory used (kb):           0.
  
                          Minor page faults:       131310
                          Major page faults:            0
                 Voluntary context switches:         5805
