 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.05.28  19:56:02
 running on  100 total cores
 distrk:  each k-point on  100 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  10 cores,   10 groups


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


 INCAR:
 POTCAR:    PAW_PBE 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  0.116  0.295  0.295-  89 1.99  83 1.99  92 1.99  81 2.03
   2  0.884  0.705  0.705- 104 1.99  95 1.99 101 1.99  82 2.03
   3  0.295  0.119  0.293-  81 1.97  87 1.97  93 1.97  84 1.98
   4  0.295  0.293  0.119-  81 1.97  88 1.97  85 1.97  91 1.98
   5  0.295  0.293  0.293-  81 1.97  94 1.97  86 1.97  90 1.98
   6  0.705  0.881  0.707-  82 1.97 105 1.97  99 1.97  96 1.98
   7  0.705  0.707  0.707-  82 1.97  97 1.97 100 1.97 103 1.98
   8  0.705  0.707  0.881-  82 1.97 106 1.97  98 1.97 102 1.98
   9  0.937  0.164  0.449-  33 1.09
  10  0.165  0.926  0.455-  34 1.09
  11  0.452  0.452  0.932-  35 1.09
  12  0.452  0.452  0.164-  36 1.09
  13  0.452  0.932  0.164-  37 1.09
  14  0.452  0.164  0.932-  38 1.09
  15  0.937  0.449  0.449-  39 1.09
  16  0.165  0.455  0.455-  40 1.09
  17  0.165  0.455  0.926-  41 1.09
  18  0.937  0.449  0.164-  42 1.09
  19  0.452  0.932  0.452-  43 1.09
  20  0.452  0.164  0.452-  44 1.09
  21  0.063  0.836  0.551-  45 1.09
  22  0.835  0.074  0.545-  46 1.09
  23  0.548  0.548  0.836-  47 1.09
  24  0.548  0.548  0.068-  48 1.09
  25  0.548  0.068  0.548-  49 1.09
  26  0.548  0.836  0.548-  50 1.09
  27  0.063  0.551  0.836-  51 1.09
  28  0.835  0.545  0.074-  52 1.09
  29  0.835  0.545  0.545-  53 1.09
  30  0.063  0.551  0.551-  54 1.09
  31  0.548  0.068  0.836-  55 1.09
  32  0.548  0.836  0.068-  56 1.09
  33  0.964  0.092  0.472-   9 1.09  46 1.39  58 1.40
  34  0.093  0.958  0.475-  10 1.09  45 1.39  58 1.40
  35  0.473  0.473  0.961-  11 1.09  47 1.39  60 1.40
  36  0.473  0.473  0.092-  12 1.09  48 1.39  60 1.40
  37  0.473  0.961  0.092-  13 1.09  56 1.39  62 1.40
  38  0.473  0.092  0.961-  14 1.09  55 1.39  62 1.40
  39  0.964  0.472  0.472-  15 1.09  53 1.39  64 1.40
  40  0.093  0.475  0.475-  16 1.09  54 1.39  64 1.40
  41  0.093  0.475  0.958-  17 1.09  51 1.39  66 1.40
  42  0.964  0.472  0.092-  18 1.09  52 1.39  66 1.40
  43  0.473  0.961  0.473-  19 1.09  50 1.39  68 1.40
  44  0.473  0.092  0.473-  20 1.09  49 1.39  68 1.40
  45  0.036  0.908  0.528-  21 1.09  34 1.39  70 1.40
  46  0.907  0.042  0.525-  22 1.09  33 1.39  70 1.40
  47  0.527  0.527  0.908-  23 1.09  35 1.39  72 1.40
  48  0.527  0.527  0.039-  24 1.09  36 1.39  72 1.40
  49  0.527  0.039  0.527-  25 1.09  44 1.39  74 1.40
  50  0.527  0.908  0.527-  26 1.09  43 1.39  74 1.40
  51  0.036  0.528  0.908-  27 1.09  41 1.39  76 1.40
  52  0.907  0.525  0.042-  28 1.09  42 1.39  76 1.40
  53  0.907  0.525  0.525-  29 1.09  39 1.39  78 1.40
  54  0.036  0.528  0.528-  30 1.09  40 1.39  78 1.40
  55  0.527  0.039  0.908-  31 1.09  38 1.39  80 1.40
  56  0.527  0.908  0.039-  32 1.09  37 1.39  80 1.40
  57  0.116  0.105  0.390-  83 1.28  84 1.28  58 1.49
  58  0.057  0.050  0.447-  34 1.40  33 1.40  57 1.49
  59  0.389  0.389  0.111-  85 1.28  86 1.28  60 1.50
  60  0.446  0.447  0.054-  36 1.40  35 1.40  59 1.50
  61  0.389  0.111  0.111-  87 1.28  88 1.28  62 1.50
  62  0.446  0.054  0.054-  37 1.40  38 1.40  61 1.50
  63  0.116  0.390  0.390-  89 1.28  90 1.28  64 1.49
  64  0.057  0.447  0.447-  40 1.40  39 1.40  63 1.49
  65  0.116  0.390  0.105-  92 1.28  91 1.28  66 1.49
  66  0.057  0.447  0.050-  41 1.40  42 1.40  65 1.49
  67  0.389  0.111  0.389-  93 1.28  94 1.28  68 1.50
  68  0.446  0.054  0.447-  43 1.40  44 1.40  67 1.50
  69  0.884  0.895  0.610-  95 1.28  96 1.28  70 1.49
  70  0.943  0.950  0.553-  46 1.40  45 1.40  69 1.49
  71  0.611  0.611  0.889-  98 1.28  97 1.28  72 1.50
  72  0.554  0.553  0.946-  48 1.40  47 1.40  71 1.50
  73  0.611  0.889  0.611-  99 1.28 100 1.28  74 1.50
  74  0.554  0.946  0.553-  50 1.40  49 1.40  73 1.50
  75  0.884  0.610  0.895- 101 1.28 102 1.28  76 1.49
  76  0.943  0.553  0.950-  52 1.40  51 1.40  75 1.49
  77  0.884  0.610  0.610- 104 1.28 103 1.28  78 1.49
  78  0.943  0.553  0.553-  53 1.40  54 1.40  77 1.49
  79  0.611  0.889  0.889- 105 1.28 106 1.28  80 1.50
  80  0.554  0.946  0.946-  55 1.40  56 1.40  79 1.50
  81  0.252  0.249  0.249-   4 1.97   3 1.97   5 1.97   1 2.03
  82  0.748  0.751  0.751-   6 1.97   8 1.97   7 1.97   2 2.03
  83  0.078  0.189  0.367-  57 1.28   1 1.99
  84  0.200  0.065  0.368-  57 1.28   3 1.98
  85  0.367  0.367  0.072-  59 1.28   4 1.97
  86  0.367  0.367  0.194-  59 1.28   5 1.97
  87  0.367  0.072  0.194-  61 1.28   3 1.97
  88  0.367  0.194  0.072-  61 1.28   4 1.97
  89  0.078  0.367  0.367-  63 1.28   1 1.99
  90  0.200  0.368  0.368-  63 1.28   5 1.98
  91  0.200  0.368  0.065-  65 1.28   4 1.98
  92  0.078  0.367  0.189-  65 1.28   1 1.99
  93  0.367  0.072  0.367-  67 1.28   3 1.97
  94  0.367  0.194  0.367-  67 1.28   5 1.97
  95  0.922  0.811  0.633-  69 1.28   2 1.99
  96  0.800  0.935  0.632-  69 1.28   6 1.98
  97  0.633  0.633  0.806-  71 1.28   7 1.97
  98  0.633  0.633  0.928-  71 1.28   8 1.97
  99  0.633  0.928  0.633-  73 1.28   6 1.97
 100  0.633  0.806  0.633-  73 1.28   7 1.97
 101  0.922  0.633  0.811-  75 1.28   2 1.99
 102  0.800  0.632  0.935-  75 1.28   8 1.98
 103  0.800  0.632  0.632-  77 1.28   7 1.98
 104  0.922  0.633  0.633-  77 1.28   2 1.99
 105  0.633  0.928  0.806-  79 1.28   6 1.97
 106  0.633  0.806  0.928-  79 1.28   8 1.97
 

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     0.000001     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
 -0.015593  0.005485 -0.000046      2.000000
  0.000132  0.016604  0.027191      2.000000
 -0.000079  0.016455 -0.027099      2.000000
  0.015646  0.027574  0.000137      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 =    106
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  18848
   dimension x,y,z NGX =   140 NGY =  140 NGZ =  140
   dimension x,y,z NGXF=   280 NGYF=  280 NGZF=  280
   support grid    NGXF=   280 NGYF=  280 NGZF=  280
   ions per type =               2   6  24  48  26
 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   =    250;   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 =     470.0000    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.               =      42.11       284.21
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.773025  1.460805  8.130397  0.597567
  Thomas-Fermi vector in A             =   1.874781
 
 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           65
 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
   -15.988216329  0.050978833 -9.147559397    -0.031450307 -0.022238736 -0.054473480
   -16.060286288  0.000073669  9.272389021    -0.031026908 -0.021939675  0.054106940
   -10.706901078 15.141724548  0.000046049     0.000106037  0.066117655  0.000183137

  length of vectors
    18.420192810 18.544810428 18.544798543     0.066716139  0.066117920  0.066117994


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     4464.18
      direct lattice vectors                 reciprocal lattice vectors
   -15.988216329  0.050978833 -9.147559397    -0.031450307 -0.022238736 -0.054473480
   -16.060286288  0.000073669  9.272389021    -0.031026908 -0.021939675  0.054106940
   -10.706901078 15.141724548  0.000046049     0.000106037  0.066117655  0.000183137

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
  -0.01559279  0.00548481 -0.00004585       0.250
   0.00013236  0.01660418  0.02719089       0.250
  -0.00007934  0.01645465 -0.02709932       0.250
   0.01564581  0.02757402  0.00013742       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) 
   0.11618794  0.29461690  0.29461936
   0.88381507  0.70538330  0.70538017
   0.29458463  0.11919117  0.29311216
   0.29458361  0.29311169  0.11919190
   0.29458393  0.29311545  0.29311660
   0.70541636  0.88080811  0.70688803
   0.70541675  0.70688353  0.70688359
   0.70541584  0.70688824  0.88080962
   0.93698106  0.16421650  0.44940269
   0.16491999  0.92606172  0.45451126
   0.45190581  0.45212753  0.93214409
   0.45190408  0.45212316  0.16382540
   0.45190560  0.93214659  0.16382372
   0.45190573  0.16382634  0.93214417
   0.93698016  0.44940209  0.44940196
   0.16491997  0.45450900  0.45450959
   0.16492037  0.45450921  0.92606156
   0.93698017  0.44940136  0.16421780
   0.45190683  0.93214422  0.45212642
   0.45190382  0.16382577  0.45212290
   0.06301992  0.83578279  0.55059750
   0.83508023  0.07393789  0.54548959
   0.54809636  0.54787666  0.83617479
   0.54809494  0.54787261  0.06785610
   0.54809338  0.06785646  0.54787378
   0.54809553  0.83617514  0.54787730
   0.06301888  0.55059709  0.83578372
   0.83507923  0.54548978  0.07393930
   0.83507885  0.54549138  0.54549126
   0.06301856  0.55059820  0.55059824
   0.54809410  0.06785574  0.83617383
   0.54809469  0.83617669  0.06785404
   0.96364140  0.09227128  0.47204319
   0.09271361  0.95763253  0.47482854
   0.47332589  0.47345107  0.96118414
   0.47332625  0.47344819  0.09204008
   0.47332626  0.96118658  0.09203836
   0.47332681  0.09204110  0.96118401
   0.96364129  0.47204385  0.47204464
   0.09271378  0.47482617  0.47482627
   0.09271346  0.47482777  0.95763257
   0.96364091  0.47204212  0.09227218
   0.47332625  0.96118467  0.47345133
   0.47332545  0.09204002  0.47344895
   0.03635895  0.90772845  0.52795635
   0.90728652  0.04236698  0.52517165
   0.52667591  0.52655117  0.90796011
   0.52667586  0.52654789  0.03881539
   0.52667418  0.03881622  0.52654821
   0.52667444  0.90796034  0.52655124
   0.03635815  0.52795633  0.90772934
   0.90728613  0.52517121  0.04236829
   0.90728626  0.52517326  0.52517326
   0.03635862  0.52795545  0.52795622
   0.52667407  0.03881530  0.90795985
   0.52667415  0.90796140  0.03881420
   0.11596807  0.10476662  0.38963332
   0.05652693  0.05023008  0.44662182
   0.38913168  0.38910145  0.11088062
   0.44629463  0.44651752  0.05359400
   0.38913456  0.11088365  0.11088263
   0.44629534  0.05359467  0.05359326
   0.11596775  0.38963356  0.38963523
   0.05652690  0.44662089  0.44662188
   0.11596745  0.38963253  0.10476676
   0.05652658  0.44662146  0.05023044
   0.38913100  0.11088092  0.38910326
   0.44629428  0.05359383  0.44651747
   0.88403173  0.89523365  0.61036622
   0.94347342  0.94976965  0.55337771
   0.61087008  0.61089644  0.88911957
   0.55370676  0.55348216  0.94640685
   0.61086845  0.88912008  0.61089760
   0.55370562  0.94640654  0.55348273
   0.88403214  0.61036539  0.89523476
   0.94347202  0.55337763  0.94977174
   0.88403066  0.61036641  0.61036497
   0.94347291  0.55337831  0.55337832
   0.61086641  0.88911777  0.88911624
   0.55370531  0.94640751  0.94640495
   0.25175973  0.24941421  0.24941460
   0.74823932  0.75058532  0.75058626
   0.07790381  0.18856552  0.36676632
   0.20018953  0.06466712  0.36757172
   0.36708667  0.36691017  0.07160210
   0.36708165  0.36691215  0.19439659
   0.36708751  0.07160677  0.19439800
   0.36708731  0.19439970  0.07160558
   0.07790351  0.36676525  0.36676876
   0.20018750  0.36757303  0.36757422
   0.20018913  0.36757075  0.06466684
   0.07790351  0.36676614  0.18856647
   0.36708478  0.07160322  0.36691205
   0.36708077  0.19439718  0.36691279
   0.92209591  0.81143359  0.63323321
   0.79981082  0.93533262  0.63242781
   0.63291979  0.63308650  0.80560294
   0.63291585  0.63308847  0.92839676
   0.63291467  0.92839778  0.63308881
   0.63291858  0.80560373  0.63308741
   0.92209576  0.63323253  0.81143439
   0.79981015  0.63242793  0.93533402
   0.79981199  0.63242693  0.63242532
   0.92209586  0.63323351  0.63323276
   0.63291369  0.92839380  0.80560087
   0.63291172  0.80560197  0.92839396
 
 position of ions in cartesian coordinates  (Angst):
  -9.74373000  4.46699000  1.66898000
 -33.01172000 10.72578000 -1.54413000
  -9.76245000  4.45325000 -1.58953000
 -10.69350000  1.81981000  0.02313000
 -12.55576000  4.45333000  0.02317000
 -32.99296000 10.73953000  1.71439000
 -30.19964000 10.73945000  0.10169000
 -32.06191000 13.37299000  0.10175000
 -22.42973000  6.85251000 -7.04839000
 -22.37600000  6.89056000  7.07821000
 -24.46684000 14.13734000  0.05851000
 -16.24043000  2.50367000  0.05845000
 -23.94975000  2.50368000  4.50940000
 -19.83664000 14.13732000 -2.61473000
 -27.00987000  6.85252000 -4.40403000
 -14.80271000  6.89050000  2.70579000
 -19.85158000 14.03061000  2.70581000
 -23.95642000  2.53434000 -4.40405000
 -27.03656000  6.86908000  4.50938000
 -14.69706000  6.86897000 -2.61474000
 -20.32568000  8.34027000  7.17325000
 -20.37941000  8.30223000 -6.95334000
 -26.51498000 12.68911000  0.06642000
 -18.28858000  1.05544000  0.06636000
 -15.71886000  8.32370000 -4.38450000
 -28.05835000  8.32381000  2.73963000
 -18.79896000 12.65846000  4.52892000
 -22.90381000  1.16218000 -2.58094000
 -27.95269000  8.30229000 -2.58090000
 -15.74552000  8.34026000  4.52892000
 -18.80566000 12.68906000 -4.38450000
 -22.91880000  1.05543000  2.73963000
 -21.94293000  7.19668000 -7.95937000
 -21.94612000  7.19452000  8.03146000
 -25.46270000 14.57815000  0.06029000
 -16.15682000  1.41781000  0.06022000
 -23.99002000  1.41782000  4.58272000
 -19.33716000 14.57812000 -3.47630000
 -28.04220000  7.19673000 -4.43797000
 -14.19209000  7.19445000  3.55469000
 -19.36147000 14.50497000  3.55473000
 -23.97598000  1.44632000 -4.43800000
 -28.07374000  7.19307000  4.58272000
 -14.11499000  7.19297000 -3.47632000
 -20.81247000  7.99609000  8.08424000
 -20.80928000  7.99826000 -7.90659000
 -26.59861000 13.77497000  0.06463000
 -17.29271000  0.61462000  0.06456000
 -14.68168000  7.99970000 -4.45784000
 -28.64042000  7.99981000  3.60120000
 -18.77940000 13.74648000  4.56287000
 -23.39392000  0.68782000 -3.42986000
 -28.56330000  7.99832000 -3.42982000
 -14.71320000  7.99606000  4.56284000
 -18.76540000 13.77493000 -4.45783000
 -23.41828000  0.61463000  3.60119000
  -7.70847000  5.90564000 -0.08937000
  -6.49241000  6.76551000 -0.05131000
 -13.65779000  1.69879000  0.04830000
 -14.88048000  0.83429000  0.05778000
  -9.18960000  1.69880000 -2.53147000
  -8.57003000  0.83425000 -3.58556000
 -12.28353000  5.90569000  2.55203000
 -12.85856000  6.76554000  3.62418000
  -9.23345000  1.59229000  2.55201000
  -8.61444000  0.76349000  3.62417000
 -12.16838000  5.91154000 -2.53145000
 -12.77700000  6.78380000 -3.58554000
 -35.04693000  9.28713000  0.21425000
 -36.26299000  8.42726000  0.17618000
 -29.09761000 13.49399000  0.07654000
 -27.87495000 14.35850000  0.06708000
 -30.58704000  9.28125000  2.65634000
 -29.97841000  8.40898000  3.71042000
 -33.52193000 13.60051000 -2.42715000
 -34.14095000 14.42932000 -3.49929000
 -30.47185000  9.28709000 -2.42714000
 -29.89683000  8.42724000 -3.49931000
 -33.56583000 13.49396000  2.65635000
 -34.18540000 14.35850000  3.71045000
 -10.70131000  3.78942000  0.00969000
 -32.05408000 11.40337000  0.11519000
  -8.20089000  5.55746000  1.03584000
  -8.17480000  5.57588000 -1.23161000
 -12.52838000  1.10292000  0.04419000
 -13.84308000  2.96224000  0.04426000
  -9.10050000  2.96224000 -2.69398000
  -9.75786000  1.10296000 -1.55540000
 -11.06285000  5.55751000  2.68818000
 -13.03955000  5.57594000  1.57707000
  -9.79634000  0.98940000  1.57702000
  -9.15487000  2.85922000  2.68818000
 -10.94749000  5.57440000 -2.69398000
 -12.91954000  5.57442000 -1.55535000
 -34.55449000  9.63531000 -0.91097000
 -34.58060000  9.61689000  1.35648000
 -28.91232000 12.23053000  0.08059000
 -30.22703000 14.08984000  0.08065000
 -31.80793000  9.61839000  2.81887000
 -29.83587000  9.61836000  1.68024000
 -33.60051000 12.33357000 -2.56331000
 -32.95904000 14.20339000 -1.45215000
 -29.71584000  9.61683000 -1.45219000
 -31.69254000  9.63529000 -2.56331000
 -33.65492000 12.23052000  2.81885000
 -32.99755000 14.08981000  1.68030000
 


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


 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 :     12058    11979

 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   287720. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      55049. kBytes
   fftplans  :      15969. kBytes
   grid      :      46623. kBytes
   one-center:        342. kBytes
   wavefun   :     139737. kBytes
 
     INWAV:  cpu time   17.1091: real time   17.2209
 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          737 (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    0.0065: real time    0.0085


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


    POTLOK:  cpu time    0.7576: real time    0.7593
    SETDIJ:  cpu time    0.0304: real time    0.0468
    TRIAL :  cpu time   23.6327: real time   23.6714
    CORREC:  cpu time    8.6699: real time    8.6833
    CHARGE:  cpu time    2.4290: real time    2.4307
    --------------------------------------------
      LOOP:  cpu time   35.5736: real time   35.6458

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7355430E+03  (-0.3481110E-09)
 number of electron     470.0000028 magnetization      10.0000010
 augmentation part       85.2322140 magnetization       6.2595393

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.18414213
  Ewald energy   TEWEN  =     32941.56295715
  -Hartree energ DENC   =    -61928.34406905
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1944.97993520
  PAW double counting   =     46355.52430332   -47621.40088093
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5851.70202494
  atomic energy  EATOM  =     33147.65263852
  ---------------------------------------------------
  free energy    TOTEN  =      -735.54299861 eV

  energy without entropy =     -735.54299861  energy(sigma->0) =     -735.54299861


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




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


    POTLOK:  cpu time    0.7650: real time    0.7655
    SETDIJ:  cpu time    0.0246: real time    0.0246
    TRIAL :  cpu time   23.6696: real time   23.7107
    CORREC:  cpu time    8.6071: real time    8.6106
    CHARGE:  cpu time    2.4279: real time    2.4287
    --------------------------------------------
      LOOP:  cpu time   35.4953: real time   35.5419

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2015440E-08  (-0.2918401E-09)
 number of electron     470.0000028 magnetization      10.0000010
 augmentation part       85.2322143 magnetization       6.2595392

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       276.18414213
  Ewald energy   TEWEN  =     32941.56295715
  -Hartree energ DENC   =    -61928.34399398
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1944.97993205
  PAW double counting   =     46355.52570911   -47621.40224906
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5851.70213452
  atomic energy  EATOM  =     33147.65263852
  ---------------------------------------------------
  free energy    TOTEN  =      -735.54299861 eV

  energy without entropy =     -735.54299861  energy(sigma->0) =     -735.54299861


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


  average scaling for gradient   0.9922


 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 -77.2157       2 -77.2157       3 -41.6759       4 -41.6758       5 -41.6763
       6 -41.6758       7 -41.6762       8 -41.6758       9 -40.9485      10 -40.9400
      11 -40.8638      12 -40.8637      13 -40.8635      14 -40.8635      15 -40.9491
      16 -40.9408      17 -40.9400      18 -40.9484      19 -40.8636      20 -40.8637
      21 -40.9484      22 -40.9401      23 -40.8637      24 -40.8636      25 -40.8636
      26 -40.8637      27 -40.9484      28 -40.9400      29 -40.9407      30 -40.9492
      31 -40.8634      32 -40.8636      33 -57.8175      34 -57.8191      35 -57.7497
      36 -57.7498      37 -57.7496      38 -57.7496      39 -57.8183      40 -57.8199
      41 -57.8191      42 -57.8175      43 -57.7498      44 -57.7498      45 -57.8175
      46 -57.8191      47 -57.7498      48 -57.7497      49 -57.7498      50 -57.7498
      51 -57.8175      52 -57.8191      53 -57.8199      54 -57.8182      55 -57.7496
      56 -57.7496      57 -60.6971      58 -58.1181      59 -60.6770      60 -58.0587
      61 -60.6768      62 -58.0585      63 -60.6982      64 -58.1189      65 -60.6970
      66 -58.1181      67 -60.6770      68 -58.0588      69 -60.6971      70 -58.1181
      71 -60.6770      72 -58.0587      73 -60.6770      74 -58.0587      75 -60.6970
      76 -58.1181      77 -60.6982      78 -58.1189      79 -60.6768      80 -58.0585
      81 -78.7515      82 -78.7513      83 -79.4631      84 -79.4380      85 -79.3989
      86 -79.3990      87 -79.3988      88 -79.3987      89 -79.4648      90 -79.4392
      91 -79.4379      92 -79.4630      93 -79.3989      94 -79.3990      95 -79.4631
      96 -79.4381      97 -79.3989      98 -79.3988      99 -79.3989     100 -79.3989
     101 -79.4629     102 -79.4379     103 -79.4393     104 -79.4647     105 -79.3988
     106 -79.3987
 
 
 
 E-fermi :  -3.3713     XC(G=0):  -2.9732     alpha+bet : -1.9067


 spin component 1

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -52.8116      1.00000
      2     -52.8116      1.00000
      3     -52.8115      1.00000
      4     -52.8115      1.00000
      5     -52.7934      1.00000
      6     -52.7934      1.00000
      7     -25.9446      1.00000
      8     -25.9428      1.00000
      9     -25.9217      1.00000
     10     -25.9209      1.00000
     11     -25.9198      1.00000
     12     -25.9184      1.00000
     13     -25.8506      1.00000
     14     -25.8488      1.00000
     15     -25.8285      1.00000
     16     -25.8281      1.00000
     17     -25.8262      1.00000
     18     -25.8260      1.00000
     19     -23.6997      1.00000
     20     -23.6990      1.00000
     21     -23.6869      1.00000
     22     -23.6863      1.00000
     23     -23.6861      1.00000
     24     -23.6854      1.00000
     25     -23.6324      1.00000
     26     -23.6320      1.00000
     27     -23.6317      1.00000
     28     -23.6313      1.00000
     29     -23.6095      1.00000
     30     -23.6090      1.00000
     31     -21.8710      1.00000
     32     -21.8707      1.00000
     33     -20.3918      1.00000
     34     -20.3908      1.00000
     35     -20.3902      1.00000
     36     -20.3027      1.00000
     37     -20.3013      1.00000
     38     -20.3012      1.00000
     39     -18.0712      1.00000
     40     -18.0651      1.00000
     41     -18.0632      1.00000
     42     -17.9794      1.00000
     43     -17.9710      1.00000
     44     -17.9697      1.00000
     45     -17.4800      1.00000
     46     -17.4794      1.00000
     47     -17.4791      1.00000
     48     -17.3888      1.00000
     49     -17.3885      1.00000
     50     -17.3880      1.00000
     51     -15.3920      1.00000
     52     -15.3569      1.00000
     53     -15.3479      1.00000
     54     -15.2899      1.00000
     55     -15.2556      1.00000
     56     -15.2516      1.00000
     57     -13.9628      1.00000
     58     -13.9581      1.00000
     59     -13.9566      1.00000
     60     -13.8821      1.00000
     61     -13.8801      1.00000
     62     -13.8716      1.00000
     63     -13.4928      1.00000
     64     -13.3774      1.00000
     65     -13.3374      1.00000
     66     -13.3038      1.00000
     67     -13.2474      1.00000
     68     -13.2428      1.00000
     69     -12.6644      1.00000
     70     -12.6229      1.00000
     71     -12.6105      1.00000
     72     -12.5843      1.00000
     73     -12.5539      1.00000
     74     -12.5526      1.00000
     75     -11.7874      1.00000
     76     -11.7458      1.00000
     77     -11.7373      1.00000
     78     -11.7108      1.00000
     79     -11.7051      1.00000
     80     -11.6836      1.00000
     81     -11.6510      1.00000
     82     -11.6089      1.00000
     83     -11.6006      1.00000
     84     -11.5675      1.00000
     85     -11.5060      1.00000
     86     -11.4709      1.00000
     87     -11.4509      1.00000
     88     -11.4083      1.00000
     89     -11.3135      1.00000
     90     -11.2809      1.00000
     91     -11.1765      1.00000
     92     -11.1609      1.00000
     93     -10.7924      1.00000
     94     -10.7666      1.00000
     95     -10.7589      1.00000
     96     -10.7270      1.00000
     97     -10.7193      1.00000
     98     -10.7187      1.00000
     99     -10.1049      1.00000
    100     -10.1011      1.00000
    101     -10.0810      1.00000
    102     -10.0542      1.00000
    103     -10.0429      1.00000
    104     -10.0331      1.00000
    105     -10.0217      1.00000
    106     -10.0209      1.00000
    107      -9.9901      1.00000
    108      -9.9834      1.00000
    109      -9.9504      1.00000
    110      -9.8923      1.00000
    111      -9.8760      1.00000
    112      -9.8589      1.00000
    113      -9.8535      1.00000
    114      -9.8371      1.00000
    115      -9.8312      1.00000
    116      -9.7960      1.00000
    117      -9.7757      1.00000
    118      -9.7699      1.00000
    119      -9.7539      1.00000
    120      -9.7532      1.00000
    121      -9.7484      1.00000
    122      -9.7186      1.00000
    123      -9.7075      1.00000
    124      -9.6995      1.00000
    125      -9.6971      1.00000
    126      -9.6957      1.00000
    127      -9.5142      1.00000
    128      -9.4234      1.00000
    129      -9.3322      1.00000
    130      -9.3252      1.00000
    131      -9.2592      1.00000
    132      -9.2384      1.00000
    133      -9.1965      1.00000
    134      -9.1937      1.00000
    135      -9.1915      1.00000
    136      -9.1664      1.00000
    137      -9.1301      1.00000
    138      -9.1142      1.00000
    139      -9.1034      1.00000
    140      -9.0963      1.00000
    141      -9.0869      1.00000
    142      -9.0547      1.00000
    143      -9.0398      1.00000
    144      -9.0284      1.00000
    145      -9.0192      1.00000
    146      -8.9745      1.00000
    147      -8.8370      1.00000
    148      -8.7786      1.00000
    149      -8.7356      1.00000
    150      -8.7185      1.00000
    151      -8.6888      1.00000
    152      -8.6843      1.00000
    153      -8.4354      1.00000
    154      -8.4282      1.00000
    155      -8.3994      1.00000
    156      -8.3931      1.00000
    157      -8.3569      1.00000
    158      -8.3565      1.00000
    159      -8.3071      1.00000
    160      -8.2245      1.00000
    161      -8.2152      1.00000
    162      -8.2021      1.00000
    163      -8.1932      1.00000
    164      -8.1711      1.00000
    165      -7.9431      1.00000
    166      -7.9339      1.00000
    167      -7.8677      1.00000
    168      -7.8422      1.00000
    169      -7.8227      1.00000
    170      -7.8196      1.00000
    171      -7.6860      1.00000
    172      -7.6680      1.00000
    173      -7.6374      1.00000
    174      -7.5597      1.00000
    175      -7.5364      1.00000
    176      -7.5304      1.00000
    177      -7.1528      1.00000
    178      -7.1433      1.00000
    179      -7.1407      1.00000
    180      -7.0292      1.00000
    181      -7.0263      1.00000
    182      -7.0117      1.00000
    183      -6.9376      1.00000
    184      -6.8983      1.00000
    185      -6.7459      1.00000
    186      -6.7403      1.00000
    187      -6.7077      1.00000
    188      -6.7019      1.00000
    189      -6.5715      1.00000
    190      -6.5711      1.00000
    191      -6.5601      1.00000
    192      -6.5597      1.00000
    193      -6.3049      1.00000
    194      -6.2916      1.00000
    195      -6.2899      1.00000
    196      -6.2744      1.00000
    197      -6.1652      1.00000
    198      -6.1632      1.00000
    199      -6.1392      1.00000
    200      -6.1371      1.00000
    201      -6.1266      1.00000
    202      -6.1117      1.00000
    203      -5.8279      1.00000
    204      -5.8275      1.00000
    205      -5.7693      1.00000
    206      -5.7690      1.00000
    207      -5.7511      1.00000
    208      -5.7474      1.00000
    209      -5.7370      1.00000
    210      -5.6900      1.00000
    211      -5.6891      1.00000
    212      -5.6642      1.00000
    213      -5.6038      1.00000
    214      -5.5558      1.00000
    215      -5.5491      1.00000
    216      -5.5052      1.00000
    217      -5.4936      1.00000
    218      -5.4886      1.00000
    219      -5.4733      1.00000
    220      -5.4699      1.00000
    221      -5.4420      1.00000
    222      -5.3735      1.00000
    223      -5.3732      1.00000
    224      -5.3672      1.00000
    225      -5.3565      1.00000
    226      -5.3564      1.00000
    227      -5.3515      1.00000
    228      -5.2779      1.00000
    229      -5.2773      1.00000
    230      -5.2770      1.00000
    231      -4.4550      1.00000
    232      -4.4510      1.00000
    233      -4.4400      1.00000
    234      -4.4365      1.00000
    235      -3.8921      1.00000
    236      -3.8835      1.00000
    237      -3.8386      1.00000
    238      -3.8299      1.00000
    239      -3.4388      1.00000
    240      -3.4221      1.00000
    241      -1.6567      0.00000
    242      -1.6562      0.00000
    243      -1.6462      0.00000
    244      -1.6425      0.00000
    245      -1.5525      0.00000
    246      -1.5436      0.00000
    247      -0.2957      0.00000
    248      -0.2067      0.00000
    249      -0.1934      0.00000
    250      -0.1926      0.00000
    251      -0.1827      0.00000
    252      -0.1218      0.00000
    253      -0.1196      0.00000
    254      -0.1081      0.00000
    255       0.0674      0.00000
    256       0.0825      0.00000
    257       0.0844      0.00000
    258       0.2036      0.00000
    259       0.2884      0.00000
    260       0.3106      0.00000
    261       0.6930      0.00000
    262       0.8407      0.00000
    263       0.8905      0.00000
    264       0.9200      0.00000
    265       0.9675      0.00000
    266       1.0360      0.00000
    267       1.1541      0.00000
    268       1.3522      0.00000
    269       1.3585      0.00000
    270       1.3602      0.00000
    271       1.4882      0.00000
    272       1.5565      0.00000
    273       1.5636      0.00000
    274       1.5756      0.00000
    275       1.6743      0.00000
    276       1.6981      0.00000
    277       1.7049      0.00000
    278       1.8481      0.00000
    279       1.8663      0.00000
    280       1.8706      0.00000
    281       1.9107      0.00000
    282       1.9630      0.00000
    283       1.9768      0.00000
    284       1.9964      0.00000
    285       2.0234      0.00000
    286       2.0307      0.00000
    287       2.0490      0.00000
    288       2.0962      0.00000
    289       2.1695      0.00000
    290       2.1775      0.00000
    291       2.1953      0.00000
    292       2.2370      0.00000
    293       2.3244      0.00000
    294       2.3648      0.00000
    295       2.3886      0.00000
    296       2.4651      0.00000
    297       2.5137      0.00000
    298       2.5768      0.00000
    299       2.6150      0.00000
    300       2.6727      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -52.8116      1.00000
      2     -52.8116      1.00000
      3     -52.8115      1.00000
      4     -52.8115      1.00000
      5     -52.7934      1.00000
      6     -52.7934      1.00000
      7     -25.9446      1.00000
      8     -25.9429      1.00000
      9     -25.9217      1.00000
     10     -25.9209      1.00000
     11     -25.9198      1.00000
     12     -25.9184      1.00000
     13     -25.8505      1.00000
     14     -25.8488      1.00000
     15     -25.8285      1.00000
     16     -25.8281      1.00000
     17     -25.8263      1.00000
     18     -25.8260      1.00000
     19     -23.6997      1.00000
     20     -23.6991      1.00000
     21     -23.6867      1.00000
     22     -23.6864      1.00000
     23     -23.6860      1.00000
     24     -23.6855      1.00000
     25     -23.6323      1.00000
     26     -23.6318      1.00000
     27     -23.6318      1.00000
     28     -23.6315      1.00000
     29     -23.6096      1.00000
     30     -23.6090      1.00000
     31     -21.8709      1.00000
     32     -21.8707      1.00000
     33     -20.3918      1.00000
     34     -20.3908      1.00000
     35     -20.3902      1.00000
     36     -20.3027      1.00000
     37     -20.3013      1.00000
     38     -20.3012      1.00000
     39     -18.0706      1.00000
     40     -18.0648      1.00000
     41     -18.0631      1.00000
     42     -17.9800      1.00000
     43     -17.9712      1.00000
     44     -17.9697      1.00000
     45     -17.4801      1.00000
     46     -17.4794      1.00000
     47     -17.4791      1.00000
     48     -17.3888      1.00000
     49     -17.3885      1.00000
     50     -17.3880      1.00000
     51     -15.3801      1.00000
     52     -15.3521      1.00000
     53     -15.3478      1.00000
     54     -15.3029      1.00000
     55     -15.2612      1.00000
     56     -15.2516      1.00000
     57     -13.9640      1.00000
     58     -13.9580      1.00000
     59     -13.9561      1.00000
     60     -13.8831      1.00000
     61     -13.8816      1.00000
     62     -13.8714      1.00000
     63     -13.4344      1.00000
     64     -13.3779      1.00000
     65     -13.3353      1.00000
     66     -13.3196      1.00000
     67     -13.2945      1.00000
     68     -13.2479      1.00000
     69     -12.6359      1.00000
     70     -12.6116      1.00000
     71     -12.6098      1.00000
     72     -12.6044      1.00000
     73     -12.5625      1.00000
     74     -12.5523      1.00000
     75     -11.7874      1.00000
     76     -11.7666      1.00000
     77     -11.7411      1.00000
     78     -11.7177      1.00000
     79     -11.6647      1.00000
     80     -11.6639      1.00000
     81     -11.6394      1.00000
     82     -11.6230      1.00000
     83     -11.5952      1.00000
     84     -11.5814      1.00000
     85     -11.5477      1.00000
     86     -11.5017      1.00000
     87     -11.4258      1.00000
     88     -11.3585      1.00000
     89     -11.3009      1.00000
     90     -11.2864      1.00000
     91     -11.1932      1.00000
     92     -11.1715      1.00000
     93     -10.7907      1.00000
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    286       1.9834      0.00000
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    288       2.0662      0.00000
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    290       2.1056      0.00000
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    297       2.4620      0.00000
    298       2.4819      0.00000
    299       2.5658      0.00000
    300       2.6471      0.00000

 k-point     3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
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      2     -52.8116      1.00000
      3     -52.8115      1.00000
      4     -52.8115      1.00000
      5     -52.7934      1.00000
      6     -52.7934      1.00000
      7     -25.9442      1.00000
      8     -25.9433      1.00000
      9     -25.9218      1.00000
     10     -25.9205      1.00000
     11     -25.9194      1.00000
     12     -25.9190      1.00000
     13     -25.8501      1.00000
     14     -25.8493      1.00000
     15     -25.8284      1.00000
     16     -25.8276      1.00000
     17     -25.8268      1.00000
     18     -25.8260      1.00000
     19     -23.6995      1.00000
     20     -23.6992      1.00000
     21     -23.6868      1.00000
     22     -23.6865      1.00000
     23     -23.6858      1.00000
     24     -23.6857      1.00000
     25     -23.6322      1.00000
     26     -23.6321      1.00000
     27     -23.6317      1.00000
     28     -23.6314      1.00000
     29     -23.6094      1.00000
     30     -23.6091      1.00000
     31     -21.8709      1.00000
     32     -21.8707      1.00000
     33     -20.3917      1.00000
     34     -20.3906      1.00000
     35     -20.3904      1.00000
     36     -20.3023      1.00000
     37     -20.3018      1.00000
     38     -20.3011      1.00000
     39     -18.0694      1.00000
     40     -18.0660      1.00000
     41     -18.0636      1.00000
     42     -17.9773      1.00000
     43     -17.9736      1.00000
     44     -17.9697      1.00000
     45     -17.4800      1.00000
     46     -17.4793      1.00000
     47     -17.4792      1.00000
     48     -17.3887      1.00000
     49     -17.3885      1.00000
     50     -17.3881      1.00000
     51     -15.3775      1.00000
     52     -15.3634      1.00000
     53     -15.3481      1.00000
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     55     -15.2698      1.00000
     56     -15.2512      1.00000
     57     -13.9622      1.00000
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     59     -13.9567      1.00000
     60     -13.8830      1.00000
     61     -13.8786      1.00000
     62     -13.8741      1.00000
     63     -13.4396      1.00000
     64     -13.3991      1.00000
     65     -13.3178      1.00000
     66     -13.3119      1.00000
     67     -13.2959      1.00000
     68     -13.2430      1.00000
     69     -12.6396      1.00000
     70     -12.6287      1.00000
     71     -12.6088      1.00000
     72     -12.5818      1.00000
     73     -12.5686      1.00000
     74     -12.5520      1.00000
     75     -11.7989      1.00000
     76     -11.7521      1.00000
     77     -11.7330      1.00000
     78     -11.7171      1.00000
     79     -11.6780      1.00000
     80     -11.6709      1.00000
     81     -11.6444      1.00000
     82     -11.6112      1.00000
     83     -11.5977      1.00000
     84     -11.5796      1.00000
     85     -11.5479      1.00000
     86     -11.4799      1.00000
     87     -11.4549      1.00000
     88     -11.3543      1.00000
     89     -11.3053      1.00000
     90     -11.2659      1.00000
     91     -11.2096      1.00000
     92     -11.1659      1.00000
     93     -10.7838      1.00000
     94     -10.7708      1.00000
     95     -10.7593      1.00000
     96     -10.7257      1.00000
     97     -10.7230      1.00000
     98     -10.7186      1.00000
     99     -10.1053      1.00000
    100     -10.0896      1.00000
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    203      -5.8132      1.00000
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    231      -4.4579      1.00000
    232      -4.4489      1.00000
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    235      -3.8996      1.00000
    236      -3.8727      1.00000
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    240      -3.4269      1.00000
    241      -1.6575      0.00000
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    244      -1.6190      0.00000
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    254      -0.1117      0.00000
    255       0.0697      0.00000
    256       0.1195      0.00000
    257       0.1410      0.00000
    258       0.1790      0.00000
    259       0.2312      0.00000
    260       0.2985      0.00000
    261       0.6814      0.00000
    262       0.7747      0.00000
    263       0.8200      0.00000
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    265       1.0311      0.00000
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    267       1.2408      0.00000
    268       1.2768      0.00000
    269       1.3270      0.00000
    270       1.4831      0.00000
    271       1.4993      0.00000
    272       1.5577      0.00000
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    274       1.6849      0.00000
    275       1.7170      0.00000
    276       1.7326      0.00000
    277       1.7836      0.00000
    278       1.8199      0.00000
    279       1.8460      0.00000
    280       1.8776      0.00000
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    282       1.9098      0.00000
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    284       1.9557      0.00000
    285       1.9670      0.00000
    286       2.0160      0.00000
    287       2.0258      0.00000
    288       2.0394      0.00000
    289       2.0874      0.00000
    290       2.1565      0.00000
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    293       2.2441      0.00000
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    296       2.4110      0.00000
    297       2.4430      0.00000
    298       2.4820      0.00000
    299       2.5693      0.00000
    300       2.6489      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -52.8116      1.00000
      2     -52.8116      1.00000
      3     -52.8115      1.00000
      4     -52.8115      1.00000
      5     -52.7934      1.00000
      6     -52.7934      1.00000
      7     -25.9442      1.00000
      8     -25.9433      1.00000
      9     -25.9218      1.00000
     10     -25.9205      1.00000
     11     -25.9194      1.00000
     12     -25.9190      1.00000
     13     -25.8501      1.00000
     14     -25.8493      1.00000
     15     -25.8284      1.00000
     16     -25.8276      1.00000
     17     -25.8268      1.00000
     18     -25.8260      1.00000
     19     -23.6995      1.00000
     20     -23.6992      1.00000
     21     -23.6868      1.00000
     22     -23.6865      1.00000
     23     -23.6858      1.00000
     24     -23.6856      1.00000
     25     -23.6322      1.00000
     26     -23.6321      1.00000
     27     -23.6317      1.00000
     28     -23.6314      1.00000
     29     -23.6094      1.00000
     30     -23.6091      1.00000
     31     -21.8709      1.00000
     32     -21.8707      1.00000
     33     -20.3917      1.00000
     34     -20.3906      1.00000
     35     -20.3904      1.00000
     36     -20.3023      1.00000
     37     -20.3018      1.00000
     38     -20.3011      1.00000
     39     -18.0694      1.00000
     40     -18.0660      1.00000
     41     -18.0636      1.00000
     42     -17.9773      1.00000
     43     -17.9736      1.00000
     44     -17.9697      1.00000
     45     -17.4800      1.00000
     46     -17.4793      1.00000
     47     -17.4792      1.00000
     48     -17.3887      1.00000
     49     -17.3885      1.00000
     50     -17.3881      1.00000
     51     -15.3775      1.00000
     52     -15.3634      1.00000
     53     -15.3481      1.00000
     54     -15.2855      1.00000
     55     -15.2697      1.00000
     56     -15.2513      1.00000
     57     -13.9621      1.00000
     58     -13.9592      1.00000
     59     -13.9567      1.00000
     60     -13.8830      1.00000
     61     -13.8786      1.00000
     62     -13.8741      1.00000
     63     -13.4396      1.00000
     64     -13.3991      1.00000
     65     -13.3178      1.00000
     66     -13.3119      1.00000
     67     -13.2959      1.00000
     68     -13.2430      1.00000
     69     -12.6396      1.00000
     70     -12.6286      1.00000
     71     -12.6088      1.00000
     72     -12.5818      1.00000
     73     -12.5686      1.00000
     74     -12.5520      1.00000
     75     -11.7989      1.00000
     76     -11.7521      1.00000
     77     -11.7329      1.00000
     78     -11.7171      1.00000
     79     -11.6780      1.00000
     80     -11.6709      1.00000
     81     -11.6444      1.00000
     82     -11.6111      1.00000
     83     -11.5976      1.00000
     84     -11.5796      1.00000
     85     -11.5478      1.00000
     86     -11.4799      1.00000
     87     -11.4549      1.00000
     88     -11.3543      1.00000
     89     -11.3053      1.00000
     90     -11.2660      1.00000
     91     -11.2096      1.00000
     92     -11.1659      1.00000
     93     -10.7838      1.00000
     94     -10.7708      1.00000
     95     -10.7593      1.00000
     96     -10.7257      1.00000
     97     -10.7229      1.00000
     98     -10.7186      1.00000
     99     -10.1053      1.00000
    100     -10.0896      1.00000
    101     -10.0746      1.00000
    102     -10.0715      1.00000
    103     -10.0535      1.00000
    104     -10.0326      1.00000
    105     -10.0300      1.00000
    106     -10.0124      1.00000
    107     -10.0002      1.00000
    108      -9.9838      1.00000
    109      -9.9339      1.00000
    110      -9.9042      1.00000
    111      -9.8657      1.00000
    112      -9.8478      1.00000
    113      -9.8408      1.00000
    114      -9.8344      1.00000
    115      -9.8315      1.00000
    116      -9.7952      1.00000
    117      -9.7859      1.00000
    118      -9.7780      1.00000
    119      -9.7637      1.00000
    120      -9.7491      1.00000
    121      -9.7419      1.00000
    122      -9.7299      1.00000
    123      -9.7096      1.00000
    124      -9.6959      1.00000
    125      -9.6950      1.00000
    126      -9.6941      1.00000
    127      -9.4892      1.00000
    128      -9.4497      1.00000
    129      -9.3360      1.00000
    130      -9.3217      1.00000
    131      -9.2880      1.00000
    132      -9.2320      1.00000
    133      -9.1968      1.00000
    134      -9.1953      1.00000
    135      -9.1893      1.00000
    136      -9.1572      1.00000
    137      -9.1209      1.00000
    138      -9.1134      1.00000
    139      -9.1110      1.00000
    140      -9.0962      1.00000
    141      -9.0598      1.00000
    142      -9.0587      1.00000
    143      -9.0505      1.00000
    144      -9.0366      1.00000
    145      -9.0031      1.00000
    146      -8.9745      1.00000
    147      -8.8215      1.00000
    148      -8.7895      1.00000
    149      -8.7278      1.00000
    150      -8.7172      1.00000
    151      -8.7028      1.00000
    152      -8.6854      1.00000
    153      -8.4325      1.00000
    154      -8.4101      1.00000
    155      -8.3984      1.00000
    156      -8.3820      1.00000
    157      -8.3690      1.00000
    158      -8.3599      1.00000
    159      -8.3396      1.00000
    160      -8.2261      1.00000
    161      -8.2108      1.00000
    162      -8.2032      1.00000
    163      -8.2006      1.00000
    164      -8.1813      1.00000
    165      -7.9393      1.00000
    166      -7.9126      1.00000
    167      -7.8864      1.00000
    168      -7.8246      1.00000
    169      -7.8176      1.00000
    170      -7.7967      1.00000
    171      -7.7083      1.00000
    172      -7.6611      1.00000
    173      -7.6098      1.00000
    174      -7.6036      1.00000
    175      -7.5418      1.00000
    176      -7.5212      1.00000
    177      -7.1503      1.00000
    178      -7.1452      1.00000
    179      -7.1401      1.00000
    180      -7.0299      1.00000
    181      -7.0226      1.00000
    182      -7.0155      1.00000
    183      -6.9282      1.00000
    184      -6.9061      1.00000
    185      -6.7486      1.00000
    186      -6.7312      1.00000
    187      -6.7161      1.00000
    188      -6.7010      1.00000
    189      -6.5756      1.00000
    190      -6.5712      1.00000
    191      -6.5593      1.00000
    192      -6.5559      1.00000
    193      -6.3011      1.00000
    194      -6.2959      1.00000
    195      -6.2854      1.00000
    196      -6.2796      1.00000
    197      -6.1609      1.00000
    198      -6.1555      1.00000
    199      -6.1441      1.00000
    200      -6.1427      1.00000
    201      -6.1230      1.00000
    202      -6.1168      1.00000
    203      -5.8132      1.00000
    204      -5.8054      1.00000
    205      -5.7904      1.00000
    206      -5.7862      1.00000
    207      -5.7476      1.00000
    208      -5.7396      1.00000
    209      -5.7293      1.00000
    210      -5.6966      1.00000
    211      -5.6929      1.00000
    212      -5.6777      1.00000
    213      -5.5877      1.00000
    214      -5.5662      1.00000
    215      -5.5425      1.00000
    216      -5.5112      1.00000
    217      -5.5049      1.00000
    218      -5.4945      1.00000
    219      -5.4746      1.00000
    220      -5.4563      1.00000
    221      -5.4445      1.00000
    222      -5.3735      1.00000
    223      -5.3714      1.00000
    224      -5.3691      1.00000
    225      -5.3536      1.00000
    226      -5.3523      1.00000
    227      -5.3500      1.00000
    228      -5.2773      1.00000
    229      -5.2768      1.00000
    230      -5.2768      1.00000
    231      -4.4579      1.00000
    232      -4.4489      1.00000
    233      -4.4415      1.00000
    234      -4.4349      1.00000
    235      -3.8996      1.00000
    236      -3.8727      1.00000
    237      -3.8497      1.00000
    238      -3.8216      1.00000
    239      -3.4338      1.00000
    240      -3.4269      1.00000
    241      -1.6575      0.00000
    242      -1.6534      0.00000
    243      -1.6412      0.00000
    244      -1.6190      0.00000
    245      -1.5799      0.00000
    246      -1.5524      0.00000
    247      -0.2652      0.00000
    248      -0.2356      0.00000
    249      -0.1938      0.00000
    250      -0.1892      0.00000
    251      -0.1852      0.00000
    252      -0.1217      0.00000
    253      -0.1167      0.00000
    254      -0.1117      0.00000
    255       0.0697      0.00000
    256       0.1195      0.00000
    257       0.1411      0.00000
    258       0.1790      0.00000
    259       0.2312      0.00000
    260       0.2985      0.00000
    261       0.6814      0.00000
    262       0.7747      0.00000
    263       0.8200      0.00000
    264       0.9252      0.00000
    265       1.0311      0.00000
    266       1.0995      0.00000
    267       1.2408      0.00000
    268       1.2768      0.00000
    269       1.3270      0.00000
    270       1.4831      0.00000
    271       1.4994      0.00000
    272       1.5576      0.00000
    273       1.5679      0.00000
    274       1.6849      0.00000
    275       1.7167      0.00000
    276       1.7325      0.00000
    277       1.7828      0.00000
    278       1.8207      0.00000
    279       1.8460      0.00000
    280       1.8782      0.00000
    281       1.8958      0.00000
    282       1.9096      0.00000
    283       1.9162      0.00000
    284       1.9558      0.00000
    285       1.9671      0.00000
    286       2.0157      0.00000
    287       2.0224      0.00000
    288       2.0370      0.00000
    289       2.0866      0.00000
    290       2.1640      0.00000
    291       2.1644      0.00000
    292       2.1766      0.00000
    293       2.2528      0.00000
    294       2.3200      0.00000
    295       2.3753      0.00000
    296       2.4052      0.00000
    297       2.4472      0.00000
    298       2.4964      0.00000
    299       2.5479      0.00000
    300       2.6141      0.00000

 spin component 2

 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -48.1442      1.00000
      2     -48.1442      1.00000
      3     -48.1442      1.00000
      4     -48.1442      1.00000
      5     -48.0818      1.00000
      6     -48.0818      1.00000
      7     -25.9022      1.00000
      8     -25.9004      1.00000
      9     -25.8773      1.00000
     10     -25.8766      1.00000
     11     -25.8754      1.00000
     12     -25.8741      1.00000
     13     -25.8457      1.00000
     14     -25.8439      1.00000
     15     -25.8262      1.00000
     16     -25.8259      1.00000
     17     -25.8241      1.00000
     18     -25.8238      1.00000
     19     -23.6611      1.00000
     20     -23.6606      1.00000
     21     -23.6603      1.00000
     22     -23.6600      1.00000
     23     -23.6536      1.00000
     24     -23.6530      1.00000
     25     -23.6105      1.00000
     26     -23.6099      1.00000
     27     -23.6098      1.00000
     28     -23.6091      1.00000
     29     -23.6078      1.00000
     30     -23.6073      1.00000
     31     -21.7252      1.00000
     32     -21.7249      1.00000
     33     -20.3859      1.00000
     34     -20.3850      1.00000
     35     -20.3844      1.00000
     36     -20.3024      1.00000
     37     -20.3011      1.00000
     38     -20.3010      1.00000
     39     -18.0588      1.00000
     40     -18.0532      1.00000
     41     -18.0514      1.00000
     42     -17.9788      1.00000
     43     -17.9704      1.00000
     44     -17.9692      1.00000
     45     -17.4755      1.00000
     46     -17.4749      1.00000
     47     -17.4746      1.00000
     48     -17.3887      1.00000
     49     -17.3884      1.00000
     50     -17.3879      1.00000
     51     -15.3652      1.00000
     52     -15.3298      1.00000
     53     -15.3201      1.00000
     54     -15.2827      1.00000
     55     -15.2524      1.00000
     56     -15.2496      1.00000
     57     -13.9550      1.00000
     58     -13.9510      1.00000
     59     -13.9496      1.00000
     60     -13.8818      1.00000
     61     -13.8798      1.00000
     62     -13.8714      1.00000
     63     -13.4708      1.00000
     64     -13.3519      1.00000
     65     -13.3123      1.00000
     66     -13.2545      1.00000
     67     -13.2129      1.00000
     68     -13.2058      1.00000
     69     -12.6483      1.00000
     70     -12.6057      1.00000
     71     -12.5919      1.00000
     72     -12.5708      1.00000
     73     -12.5483      1.00000
     74     -12.5476      1.00000
     75     -11.7675      1.00000
     76     -11.7288      1.00000
     77     -11.7177      1.00000
     78     -11.6922      1.00000
     79     -11.6740      1.00000
     80     -11.6363      1.00000
     81     -11.6073      1.00000
     82     -11.5914      1.00000
     83     -11.5514      1.00000
     84     -11.5404      1.00000
     85     -11.4385      1.00000
     86     -11.4089      1.00000
     87     -11.4008      1.00000
     88     -11.3728      1.00000
     89     -11.2769      1.00000
     90     -11.2183      1.00000
     91     -11.0638      1.00000
     92     -11.0428      1.00000
     93     -10.7518      1.00000
     94     -10.7288      1.00000
     95     -10.7244      1.00000
     96     -10.7226      1.00000
     97     -10.6980      1.00000
     98     -10.6932      1.00000
     99     -10.0781      1.00000
    100     -10.0653      1.00000
    101     -10.0600      1.00000
    102     -10.0282      1.00000
    103     -10.0117      1.00000
    104     -10.0021      1.00000
    105      -9.9739      1.00000
    106      -9.9728      1.00000
    107      -9.9388      1.00000
    108      -9.9291      1.00000
    109      -9.9084      1.00000
    110      -9.8623      1.00000
    111      -9.8534      1.00000
    112      -9.8400      1.00000
    113      -9.8220      1.00000
    114      -9.8210      1.00000
    115      -9.8138      1.00000
    116      -9.7929      1.00000
    117      -9.7521      1.00000
    118      -9.7499      1.00000
    119      -9.7439      1.00000
    120      -9.7407      1.00000
    121      -9.7360      1.00000
    122      -9.6993      1.00000
    123      -9.6946      1.00000
    124      -9.6923      1.00000
    125      -9.6899      1.00000
    126      -9.6824      1.00000
    127      -9.4264      1.00000
    128      -9.3372      1.00000
    129      -9.3172      1.00000
    130      -9.3068      1.00000
    131      -9.2519      1.00000
    132      -9.2291      1.00000
    133      -9.1929      1.00000
    134      -9.1904      1.00000
    135      -9.1878      1.00000
    136      -9.1580      1.00000
    137      -9.1259      1.00000
    138      -9.1056      1.00000
    139      -9.1015      1.00000
    140      -9.0949      1.00000
    141      -9.0783      1.00000
    142      -9.0470      1.00000
    143      -9.0323      1.00000
    144      -9.0218      1.00000
    145      -9.0131      1.00000
    146      -8.9687      1.00000
    147      -8.7896      1.00000
    148      -8.7508      1.00000
    149      -8.7271      1.00000
    150      -8.7026      1.00000
    151      -8.6808      1.00000
    152      -8.6760      1.00000
    153      -8.4010      1.00000
    154      -8.3980      1.00000
    155      -8.3608      1.00000
    156      -8.3511      1.00000
    157      -8.3338      1.00000
    158      -8.3330      1.00000
    159      -8.2606      1.00000
    160      -8.2210      1.00000
    161      -8.2063      1.00000
    162      -8.1947      1.00000
    163      -8.1773      1.00000
    164      -8.1678      1.00000
    165      -7.9108      1.00000
    166      -7.9049      1.00000
    167      -7.8492      1.00000
    168      -7.8243      1.00000
    169      -7.8046      1.00000
    170      -7.8037      1.00000
    171      -7.5763      1.00000
    172      -7.5687      1.00000
    173      -7.5039      1.00000
    174      -7.4885      1.00000
    175      -7.3797      1.00000
    176      -7.3388      1.00000
    177      -7.1263      1.00000
    178      -7.1164      1.00000
    179      -7.1144      1.00000
    180      -7.0236      1.00000
    181      -7.0216      1.00000
    182      -7.0107      1.00000
    183      -6.7430      1.00000
    184      -6.7286      1.00000
    185      -6.5493      1.00000
    186      -6.5491      1.00000
    187      -6.5440      1.00000
    188      -6.5437      1.00000
    189      -6.4046      1.00000
    190      -6.4036      1.00000
    191      -6.3847      1.00000
    192      -6.3831      1.00000
    193      -6.2776      1.00000
    194      -6.2638      1.00000
    195      -6.1195      1.00000
    196      -6.1012      1.00000
    197      -6.0281      1.00000
    198      -6.0261      1.00000
    199      -5.9902      1.00000
    200      -5.9828      1.00000
    201      -5.9066      1.00000
    202      -5.8564      1.00000
    203      -5.7791      1.00000
    204      -5.7766      1.00000
    205      -5.7151      1.00000
    206      -5.7089      1.00000
    207      -5.6636      1.00000
    208      -5.6483      1.00000
    209      -5.6471      1.00000
    210      -5.5986      1.00000
    211      -5.5930      1.00000
    212      -5.5631      1.00000
    213      -5.5594      1.00000
    214      -5.5125      1.00000
    215      -5.4499      1.00000
    216      -5.4488      1.00000
    217      -5.4284      1.00000
    218      -5.3958      1.00000
    219      -5.3925      1.00000
    220      -5.3624      1.00000
    221      -5.3617      1.00000
    222      -5.3603      1.00000
    223      -5.3598      1.00000
    224      -5.3556      1.00000
    225      -5.3503      1.00000
    226      -5.3468      1.00000
    227      -5.3420      1.00000
    228      -5.2775      1.00000
    229      -5.2766      1.00000
    230      -5.2762      1.00000
    231      -1.8831      0.00000
    232      -1.8582      0.00000
    233      -1.6592      0.00000
    234      -1.6452      0.00000
    235      -1.5686      0.00000
    236      -1.5553      0.00000
    237      -0.8379      0.00000
    238      -0.7838      0.00000
    239      -0.5920      0.00000
    240      -0.5781      0.00000
    241      -0.4363      0.00000
    242      -0.4251      0.00000
    243      -0.2559      0.00000
    244      -0.2508      0.00000
    245      -0.2265      0.00000
    246      -0.1886      0.00000
    247      -0.1739      0.00000
    248      -0.1468      0.00000
    249      -0.1218      0.00000
    250      -0.1192      0.00000
    251      -0.1078      0.00000
    252      -0.0930      0.00000
    253      -0.0531      0.00000
    254       0.0133      0.00000
    255       0.1252      0.00000
    256       0.2331      0.00000
    257       0.2529      0.00000
    258       0.3478      0.00000
    259       0.5978      0.00000
    260       0.6270      0.00000
    261       0.7288      0.00000
    262       0.8664      0.00000
    263       0.9289      0.00000
    264       0.9661      0.00000
    265       1.0446      0.00000
    266       1.0492      0.00000
    267       1.1777      0.00000
    268       1.3632      0.00000
    269       1.3758      0.00000
    270       1.3794      0.00000
    271       1.5260      0.00000
    272       1.5733      0.00000
    273       1.5746      0.00000
    274       1.6003      0.00000
    275       1.7006      0.00000
    276       1.7173      0.00000
    277       1.7465      0.00000
    278       1.8824      0.00000
    279       1.9249      0.00000
    280       1.9452      0.00000
    281       1.9719      0.00000
    282       1.9987      0.00000
    283       2.0137      0.00000
    284       2.0390      0.00000
    285       2.0643      0.00000
    286       2.1003      0.00000
    287       2.1246      0.00000
    288       2.1888      0.00000
    289       2.1915      0.00000
    290       2.2251      0.00000
    291       2.2532      0.00000
    292       2.3665      0.00000
    293       2.3737      0.00000
    294       2.4039      0.00000
    295       2.4455      0.00000
    296       2.4964      0.00000
    297       2.5491      0.00000
    298       2.6387      0.00000
    299       2.6622      0.00000
    300       2.7066      0.00000

 k-point     2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -48.1442      1.00000
      2     -48.1442      1.00000
      3     -48.1442      1.00000
      4     -48.1442      1.00000
      5     -48.0818      1.00000
      6     -48.0818      1.00000
      7     -25.9020      1.00000
      8     -25.9006      1.00000
      9     -25.8773      1.00000
     10     -25.8766      1.00000
     11     -25.8755      1.00000
     12     -25.8741      1.00000
     13     -25.8455      1.00000
     14     -25.8441      1.00000
     15     -25.8262      1.00000
     16     -25.8258      1.00000
     17     -25.8241      1.00000
     18     -25.8238      1.00000
     19     -23.6609      1.00000
     20     -23.6606      1.00000
     21     -23.6604      1.00000
     22     -23.6602      1.00000
     23     -23.6536      1.00000
     24     -23.6530      1.00000
     25     -23.6103      1.00000
     26     -23.6101      1.00000
     27     -23.6096      1.00000
     28     -23.6092      1.00000
     29     -23.6078      1.00000
     30     -23.6073      1.00000
     31     -21.7252      1.00000
     32     -21.7250      1.00000
     33     -20.3859      1.00000
     34     -20.3850      1.00000
     35     -20.3844      1.00000
     36     -20.3024      1.00000
     37     -20.3011      1.00000
     38     -20.3010      1.00000
     39     -18.0582      1.00000
     40     -18.0530      1.00000
     41     -18.0514      1.00000
     42     -17.9794      1.00000
     43     -17.9707      1.00000
     44     -17.9692      1.00000
     45     -17.4755      1.00000
     46     -17.4749      1.00000
     47     -17.4746      1.00000
     48     -17.3887      1.00000
     49     -17.3884      1.00000
     50     -17.3879      1.00000
     51     -15.3484      1.00000
     52     -15.3236      1.00000
     53     -15.3201      1.00000
     54     -15.3001      1.00000
     55     -15.2599      1.00000
     56     -15.2496      1.00000
     57     -13.9561      1.00000
     58     -13.9508      1.00000
     59     -13.9491      1.00000
     60     -13.8828      1.00000
     61     -13.8813      1.00000
     62     -13.8712      1.00000
     63     -13.4235      1.00000
     64     -13.3261      1.00000
     65     -13.3108      1.00000
     66     -13.2950      1.00000
     67     -13.2499      1.00000
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     70     -12.5952      1.00000
     71     -12.5931      1.00000
     72     -12.5877      1.00000
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     74     -12.5480      1.00000
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     76     -11.7592      1.00000
     77     -11.7022      1.00000
     78     -11.6804      1.00000
     79     -11.6474      1.00000
     80     -11.6457      1.00000
     81     -11.5902      1.00000
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     83     -11.5688      1.00000
     84     -11.5283      1.00000
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     86     -11.4519      1.00000
     87     -11.3781      1.00000
     88     -11.3243      1.00000
     89     -11.2811      1.00000
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    142      -9.0594      1.00000
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    160      -8.2279      1.00000
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    195      -6.1141      1.00000
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    199      -5.9971      1.00000
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    213      -5.5796      1.00000
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    231      -1.8777      0.00000
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    233      -1.6653      0.00000
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    275       1.7416      0.00000
    276       1.7688      0.00000
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    282       1.9567      0.00000
    283       2.0012      0.00000
    284       2.0283      0.00000
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    286       2.0457      0.00000
    287       2.0788      0.00000
    288       2.0852      0.00000
    289       2.1400      0.00000
    290       2.1545      0.00000
    291       2.2003      0.00000
    292       2.2282      0.00000
    293       2.3257      0.00000
    294       2.3888      0.00000
    295       2.4076      0.00000
    296       2.4290      0.00000
    297       2.4742      0.00000
    298       2.5157      0.00000
    299       2.5765      0.00000
    300       2.6559      0.00000

 k-point     3 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -48.1442      1.00000
      2     -48.1442      1.00000
      3     -48.1442      1.00000
      4     -48.1442      1.00000
      5     -48.0818      1.00000
      6     -48.0818      1.00000
      7     -25.9017      1.00000
      8     -25.9009      1.00000
      9     -25.8775      1.00000
     10     -25.8762      1.00000
     11     -25.8750      1.00000
     12     -25.8747      1.00000
     13     -25.8452      1.00000
     14     -25.8445      1.00000
     15     -25.8262      1.00000
     16     -25.8254      1.00000
     17     -25.8246      1.00000
     18     -25.8238      1.00000
     19     -23.6609      1.00000
     20     -23.6607      1.00000
     21     -23.6603      1.00000
     22     -23.6601      1.00000
     23     -23.6534      1.00000
     24     -23.6532      1.00000
     25     -23.6104      1.00000
     26     -23.6101      1.00000
     27     -23.6094      1.00000
     28     -23.6093      1.00000
     29     -23.6077      1.00000
     30     -23.6074      1.00000
     31     -21.7252      1.00000
     32     -21.7250      1.00000
     33     -20.3858      1.00000
     34     -20.3848      1.00000
     35     -20.3846      1.00000
     36     -20.3020      1.00000
     37     -20.3015      1.00000
     38     -20.3009      1.00000
     39     -18.0571      1.00000
     40     -18.0540      1.00000
     41     -18.0518      1.00000
     42     -17.9767      1.00000
     43     -17.9730      1.00000
     44     -17.9692      1.00000
     45     -17.4755      1.00000
     46     -17.4748      1.00000
     47     -17.4747      1.00000
     48     -17.3886      1.00000
     49     -17.3884      1.00000
     50     -17.3880      1.00000
     51     -15.3488      1.00000
     52     -15.3359      1.00000
     53     -15.3197      1.00000
     54     -15.2807      1.00000
     55     -15.2673      1.00000
     56     -15.2490      1.00000
     57     -13.9545      1.00000
     58     -13.9518      1.00000
     59     -13.9497      1.00000
     60     -13.8827      1.00000
     61     -13.8783      1.00000
     62     -13.8739      1.00000
     63     -13.4197      1.00000
     64     -13.3748      1.00000
     65     -13.2988      1.00000
     66     -13.2624      1.00000
     67     -13.2527      1.00000
     68     -13.2064      1.00000
     69     -12.6210      1.00000
     70     -12.6120      1.00000
     71     -12.5864      1.00000
     72     -12.5726      1.00000
     73     -12.5640      1.00000
     74     -12.5468      1.00000
     75     -11.7811      1.00000
     76     -11.7412      1.00000
     77     -11.7065      1.00000
     78     -11.6791      1.00000
     79     -11.6464      1.00000
     80     -11.6438      1.00000
     81     -11.6081      1.00000
     82     -11.5976      1.00000
     83     -11.5667      1.00000
     84     -11.5113      1.00000
     85     -11.4788      1.00000
     86     -11.4195      1.00000
     87     -11.4093      1.00000
     88     -11.3342      1.00000
     89     -11.2960      1.00000
     90     -11.1657      1.00000
     91     -11.1009      1.00000
     92     -11.0458      1.00000
     93     -10.7392      1.00000
     94     -10.7297      1.00000
     95     -10.7231      1.00000
     96     -10.7207      1.00000
     97     -10.7096      1.00000
     98     -10.6937      1.00000
     99     -10.0756      1.00000
    100     -10.0633      1.00000
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    200      -5.9873      1.00000
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    218      -5.3853      1.00000
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    224      -5.3566      1.00000
    225      -5.3480      1.00000
    226      -5.3470      1.00000
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    230      -5.2760      1.00000
    231      -1.8815      0.00000
    232      -1.8088      0.00000
    233      -1.7248      0.00000
    234      -1.6262      0.00000
    235      -1.5943      0.00000
    236      -1.5566      0.00000
    237      -0.8346      0.00000
    238      -0.7076      0.00000
    239      -0.6238      0.00000
    240      -0.5774      0.00000
    241      -0.4358      0.00000
    242      -0.3932      0.00000
    243      -0.3149      0.00000
    244      -0.2317      0.00000
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    246      -0.2084      0.00000
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    248      -0.1713      0.00000
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    250      -0.1167      0.00000
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    252      -0.0957      0.00000
    253      -0.0289      0.00000
    254      -0.0055      0.00000
    255       0.1529      0.00000
    256       0.2023      0.00000
    257       0.2533      0.00000
    258       0.4361      0.00000
    259       0.5405      0.00000
    260       0.6230      0.00000
    261       0.7115      0.00000
    262       0.8212      0.00000
    263       0.8493      0.00000
    264       0.9445      0.00000
    265       1.0909      0.00000
    266       1.1498      0.00000
    267       1.2629      0.00000
    268       1.2906      0.00000
    269       1.3710      0.00000
    270       1.5015      0.00000
    271       1.5225      0.00000
    272       1.5729      0.00000
    273       1.5962      0.00000
    274       1.7097      0.00000
    275       1.7383      0.00000
    276       1.7574      0.00000
    277       1.8116      0.00000
    278       1.8658      0.00000
    279       1.8793      0.00000
    280       1.9049      0.00000
    281       1.9268      0.00000
    282       1.9543      0.00000
    283       1.9675      0.00000
    284       1.9993      0.00000
    285       2.0317      0.00000
    286       2.0572      0.00000
    287       2.0998      0.00000
    288       2.1111      0.00000
    289       2.1362      0.00000
    290       2.1795      0.00000
    291       2.1955      0.00000
    292       2.2326      0.00000
    293       2.3363      0.00000
    294       2.3537      0.00000
    295       2.4073      0.00000
    296       2.4333      0.00000
    297       2.4810      0.00000
    298       2.5097      0.00000
    299       2.6123      0.00000
    300       2.6856      0.00000

 k-point     4 :      -0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1     -48.1442      1.00000
      2     -48.1442      1.00000
      3     -48.1442      1.00000
      4     -48.1442      1.00000
      5     -48.0818      1.00000
      6     -48.0818      1.00000
      7     -25.9017      1.00000
      8     -25.9009      1.00000
      9     -25.8775      1.00000
     10     -25.8762      1.00000
     11     -25.8751      1.00000
     12     -25.8747      1.00000
     13     -25.8452      1.00000
     14     -25.8445      1.00000
     15     -25.8262      1.00000
     16     -25.8254      1.00000
     17     -25.8246      1.00000
     18     -25.8238      1.00000
     19     -23.6609      1.00000
     20     -23.6607      1.00000
     21     -23.6604      1.00000
     22     -23.6601      1.00000
     23     -23.6534      1.00000
     24     -23.6532      1.00000
     25     -23.6104      1.00000
     26     -23.6101      1.00000
     27     -23.6095      1.00000
     28     -23.6093      1.00000
     29     -23.6077      1.00000
     30     -23.6074      1.00000
     31     -21.7252      1.00000
     32     -21.7250      1.00000
     33     -20.3858      1.00000
     34     -20.3848      1.00000
     35     -20.3846      1.00000
     36     -20.3020      1.00000
     37     -20.3015      1.00000
     38     -20.3009      1.00000
     39     -18.0571      1.00000
     40     -18.0540      1.00000
     41     -18.0518      1.00000
     42     -17.9767      1.00000
     43     -17.9730      1.00000
     44     -17.9692      1.00000
     45     -17.4755      1.00000
     46     -17.4748      1.00000
     47     -17.4747      1.00000
     48     -17.3886      1.00000
     49     -17.3884      1.00000
     50     -17.3880      1.00000
     51     -15.3488      1.00000
     52     -15.3359      1.00000
     53     -15.3197      1.00000
     54     -15.2807      1.00000
     55     -15.2672      1.00000
     56     -15.2490      1.00000
     57     -13.9545      1.00000
     58     -13.9518      1.00000
     59     -13.9497      1.00000
     60     -13.8827      1.00000
     61     -13.8783      1.00000
     62     -13.8739      1.00000
     63     -13.4197      1.00000
     64     -13.3748      1.00000
     65     -13.2987      1.00000
     66     -13.2624      1.00000
     67     -13.2528      1.00000
     68     -13.2064      1.00000
     69     -12.6210      1.00000
     70     -12.6120      1.00000
     71     -12.5864      1.00000
     72     -12.5726      1.00000
     73     -12.5639      1.00000
     74     -12.5468      1.00000
     75     -11.7811      1.00000
     76     -11.7412      1.00000
     77     -11.7065      1.00000
     78     -11.6791      1.00000
     79     -11.6464      1.00000
     80     -11.6438      1.00000
     81     -11.6082      1.00000
     82     -11.5976      1.00000
     83     -11.5667      1.00000
     84     -11.5113      1.00000
     85     -11.4788      1.00000
     86     -11.4195      1.00000
     87     -11.4093      1.00000
     88     -11.3342      1.00000
     89     -11.2960      1.00000
     90     -11.1657      1.00000
     91     -11.1009      1.00000
     92     -11.0458      1.00000
     93     -10.7393      1.00000
     94     -10.7296      1.00000
     95     -10.7231      1.00000
     96     -10.7207      1.00000
     97     -10.7097      1.00000
     98     -10.6937      1.00000
     99     -10.0756      1.00000
    100     -10.0633      1.00000
    101     -10.0494      1.00000
    102     -10.0369      1.00000
    103     -10.0286      1.00000
    104     -10.0022      1.00000
    105      -9.9813      1.00000
    106      -9.9643      1.00000
    107      -9.9492      1.00000
    108      -9.9296      1.00000
    109      -9.8961      1.00000
    110      -9.8672      1.00000
    111      -9.8445      1.00000
    112      -9.8305      1.00000
    113      -9.8201      1.00000
    114      -9.8162      1.00000
    115      -9.8068      1.00000
    116      -9.7780      1.00000
    117      -9.7702      1.00000
    118      -9.7602      1.00000
    119      -9.7564      1.00000
    120      -9.7390      1.00000
    121      -9.7246      1.00000
    122      -9.7104      1.00000
    123      -9.6919      1.00000
    124      -9.6902      1.00000
    125      -9.6882      1.00000
    126      -9.6832      1.00000
    127      -9.4042      1.00000
    128      -9.3651      1.00000
    129      -9.3216      1.00000
    130      -9.3098      1.00000
    131      -9.2744      1.00000
    132      -9.2217      1.00000
    133      -9.1936      1.00000
    134      -9.1924      1.00000
    135      -9.1845      1.00000
    136      -9.1489      1.00000
    137      -9.1166      1.00000
    138      -9.1086      1.00000
    139      -9.1058      1.00000
    140      -9.0951      1.00000
    141      -9.0518      1.00000
    142      -9.0510      1.00000
    143      -9.0417      1.00000
    144      -9.0273      1.00000
    145      -8.9968      1.00000
    146      -8.9683      1.00000
    147      -8.7790      1.00000
    148      -8.7561      1.00000
    149      -8.7188      1.00000
    150      -8.7054      1.00000
    151      -8.6934      1.00000
    152      -8.6771      1.00000
    153      -8.3943      1.00000
    154      -8.3863      1.00000
    155      -8.3639      1.00000
    156      -8.3490      1.00000
    157      -8.3415      1.00000
    158      -8.3277      1.00000
    159      -8.2972      1.00000
    160      -8.2110      1.00000
    161      -8.2020      1.00000
    162      -8.1957      1.00000
    163      -8.1865      1.00000
    164      -8.1777      1.00000
    165      -7.9039      1.00000
    166      -7.8853      1.00000
    167      -7.8641      1.00000
    168      -7.8078      1.00000
    169      -7.8060      1.00000
    170      -7.7929      1.00000
    171      -7.5957      1.00000
    172      -7.5632      1.00000
    173      -7.5132      1.00000
    174      -7.4866      1.00000
    175      -7.3654      1.00000
    176      -7.3471      1.00000
    177      -7.1238      1.00000
    178      -7.1188      1.00000
    179      -7.1146      1.00000
    180      -7.0242      1.00000
    181      -7.0187      1.00000
    182      -7.0134      1.00000
    183      -6.7413      1.00000
    184      -6.7304      1.00000
    185      -6.5537      1.00000
    186      -6.5517      1.00000
    187      -6.5405      1.00000
    188      -6.5390      1.00000
    189      -6.4052      1.00000
    190      -6.3980      1.00000
    191      -6.3906      1.00000
    192      -6.3837      1.00000
    193      -6.2732      1.00000
    194      -6.2682      1.00000
    195      -6.1137      1.00000
    196      -6.1074      1.00000
    197      -6.0253      1.00000
    198      -6.0165      1.00000
    199      -6.0016      1.00000
    200      -5.9873      1.00000
    201      -5.8916      1.00000
    202      -5.8712      1.00000
    203      -5.7701      1.00000
    204      -5.7488      1.00000
    205      -5.7425      1.00000
    206      -5.7226      1.00000
    207      -5.6530      1.00000
    208      -5.6431      1.00000
    209      -5.6336      1.00000
    210      -5.6017      1.00000
    211      -5.5880      1.00000
    212      -5.5782      1.00000
    213      -5.5629      1.00000
    214      -5.5392      1.00000
    215      -5.4499      1.00000
    216      -5.4391      1.00000
    217      -5.4307      1.00000
    218      -5.3853      1.00000
    219      -5.3812      1.00000
    220      -5.3701      1.00000
    221      -5.3668      1.00000
    222      -5.3598      1.00000
    223      -5.3585      1.00000
    224      -5.3566      1.00000
    225      -5.3480      1.00000
    226      -5.3470      1.00000
    227      -5.3403      1.00000
    228      -5.2766      1.00000
    229      -5.2761      1.00000
    230      -5.2760      1.00000
    231      -1.8815      0.00000
    232      -1.8088      0.00000
    233      -1.7248      0.00000
    234      -1.6262      0.00000
    235      -1.5943      0.00000
    236      -1.5566      0.00000
    237      -0.8346      0.00000
    238      -0.7076      0.00000
    239      -0.6238      0.00000
    240      -0.5774      0.00000
    241      -0.4358      0.00000
    242      -0.3932      0.00000
    243      -0.3149      0.00000
    244      -0.2317      0.00000
    245      -0.2281      0.00000
    246      -0.2084      0.00000
    247      -0.1752      0.00000
    248      -0.1713      0.00000
    249      -0.1217      0.00000
    250      -0.1167      0.00000
    251      -0.1116      0.00000
    252      -0.0957      0.00000
    253      -0.0289      0.00000
    254      -0.0055      0.00000
    255       0.1529      0.00000
    256       0.2023      0.00000
    257       0.2533      0.00000
    258       0.4361      0.00000
    259       0.5405      0.00000
    260       0.6230      0.00000
    261       0.7115      0.00000
    262       0.8213      0.00000
    263       0.8493      0.00000
    264       0.9445      0.00000
    265       1.0909      0.00000
    266       1.1498      0.00000
    267       1.2629      0.00000
    268       1.2906      0.00000
    269       1.3709      0.00000
    270       1.5017      0.00000
    271       1.5225      0.00000
    272       1.5728      0.00000
    273       1.5951      0.00000
    274       1.7093      0.00000
    275       1.7385      0.00000
    276       1.7573      0.00000
    277       1.8113      0.00000
    278       1.8648      0.00000
    279       1.8794      0.00000
    280       1.9050      0.00000
    281       1.9268      0.00000
    282       1.9529      0.00000
    283       1.9673      0.00000
    284       1.9983      0.00000
    285       2.0304      0.00000
    286       2.0569      0.00000
    287       2.0978      0.00000
    288       2.1072      0.00000
    289       2.1346      0.00000
    290       2.1796      0.00000
    291       2.1968      0.00000
    292       2.2277      0.00000
    293       2.3233      0.00000
    294       2.3470      0.00000
    295       2.3913      0.00000
    296       2.4354      0.00000
    297       2.4680      0.00000
    298       2.5412      0.00000
    299       2.6156      0.00000
    300       2.6781      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
-49.909   0.004   0.002  11.286  -0.002  -0.001  -0.014  -0.025
  0.004 -49.902   0.005  -0.002  11.281  -0.003   0.002  -0.010
  0.002   0.005 -49.908  -0.001  -0.003  11.285  -0.012   0.002
 11.286  -0.002  -0.001   4.225   0.001   0.000   0.005   0.009
 -0.002  11.281  -0.003   0.001   4.226   0.001  -0.007  -0.000
 -0.001  -0.003  11.285   0.000   0.001   4.225   0.008  -0.007
 -0.014   0.002  -0.012   0.005  -0.007   0.008  -9.519  -0.000
 -0.025  -0.010   0.002   0.009  -0.000  -0.007  -0.000  -9.519
  0.005  -0.026   0.007  -0.003   0.003  -0.004   0.008   0.011
  0.002  -0.014  -0.023  -0.007  -0.000   0.004   0.005   0.011
  0.007   0.001  -0.013   0.003  -0.002   0.002   0.004   0.008
 -0.014   0.002  -0.012   0.005  -0.007   0.008  -9.915  -0.000
 -0.024  -0.010   0.002   0.009  -0.000  -0.007  -0.000  -9.915
  0.005  -0.026   0.007  -0.003   0.003  -0.004   0.008   0.011
  0.002  -0.014  -0.023  -0.007  -0.000   0.004   0.005   0.011
  0.007   0.001  -0.013   0.003  -0.002   0.002   0.004   0.008
  0.003   0.007   0.004   0.000   0.001   0.000  -0.001  -0.002
  0.005   0.013   0.008   0.001   0.001   0.001  -0.002  -0.003
 pseudopotential strength for first ion, spin component:           2
-46.757   0.008   0.005   9.842  -0.004  -0.002  -0.007  -0.012
  0.008 -46.740   0.012  -0.004   9.833  -0.006  -0.044  -0.031
  0.005   0.012 -46.754  -0.002  -0.006   9.840   0.020  -0.044
  9.842  -0.004  -0.002   4.716   0.001   0.000   0.001   0.002
 -0.004   9.833  -0.006   0.001   4.717   0.001   0.018   0.011
 -0.002  -0.006   9.840   0.000   0.001   4.716  -0.009   0.018
 -0.007  -0.044   0.020   0.001   0.018  -0.009  -6.677   0.011
 -0.012  -0.031  -0.044   0.002   0.011   0.018   0.011  -6.664
 -0.005  -0.058  -0.008   0.003   0.021   0.004  -0.014  -0.007
 -0.044  -0.044  -0.043   0.018   0.016   0.015   0.002  -0.008
  0.041  -0.016  -0.024  -0.016   0.006   0.008  -0.004  -0.017
 -0.007  -0.043   0.019   0.001   0.017  -0.009  -7.111   0.011
 -0.011  -0.030  -0.043   0.002   0.011   0.017   0.011  -7.099
 -0.005  -0.057  -0.007   0.003   0.020   0.004  -0.014  -0.007
 -0.043  -0.043  -0.042   0.017   0.016   0.015   0.002  -0.008
  0.041  -0.015  -0.024  -0.016   0.006   0.008  -0.004  -0.016
  0.005   0.013   0.008  -0.001  -0.001  -0.001  -0.001  -0.003
  0.011   0.027   0.015  -0.001  -0.002  -0.001  -0.003  -0.005
 total augmentation occupancy for first ion, spin component:           1
  1.995   0.000   0.000  -0.023   0.000   0.000   0.001   0.001   0.000   0.007  -0.007  -0.001  -0.003   0.001  -0.001   0.003
  0.000   1.995   0.000   0.000  -0.022   0.001   0.007   0.004   0.008   0.005   0.002  -0.001  -0.001  -0.004  -0.002  -0.000
  0.000   0.000   1.995   0.000   0.001  -0.022  -0.004   0.007   0.000   0.006   0.004   0.000  -0.001   0.001  -0.003  -0.002
 -0.023   0.000   0.000   0.139  -0.006  -0.003  -0.138  -0.240   0.145   0.513  -0.341   0.129   0.224  -0.134  -0.479   0.322
  0.000  -0.022   0.001  -0.006   0.127  -0.008   0.513   0.201   0.246   0.285   0.181  -0.479  -0.186  -0.231  -0.264  -0.169
  0.000   0.001  -0.022  -0.003  -0.008   0.137  -0.391   0.513   0.205   0.122   0.068   0.367  -0.479  -0.189  -0.115  -0.066
  0.001   0.007  -0.004  -0.138   0.513  -0.391   6.903  -0.267   0.002   0.323   0.855  -5.307   0.308  -0.044  -0.303  -0.856
  0.001   0.004   0.007  -0.240   0.201   0.513  -0.267   6.595   0.920  -0.058   0.950   0.308  -4.952  -0.922   0.045  -0.992
  0.000   0.008   0.000   0.145   0.246   0.205   0.002   0.920   4.930   1.301  -0.000  -0.044  -0.922  -3.262  -1.303  -0.015
  0.007   0.005   0.006   0.513   0.285   0.122   0.323  -0.058   1.301   6.556  -0.627  -0.303   0.045  -1.303  -4.922   0.674
 -0.007   0.002   0.004  -0.341   0.181   0.068   0.855   0.950  -0.000  -0.627   4.785  -0.856  -0.992  -0.015   0.674  -3.187
 -0.001  -0.001   0.000   0.129  -0.479   0.367  -5.307   0.308  -0.044  -0.303  -0.856   4.849  -0.343   0.091   0.295   0.864
 -0.003  -0.001  -0.001   0.224  -0.186  -0.479   0.308  -4.952  -0.922   0.045  -0.992  -0.343   4.453   0.941  -0.018   1.041
  0.001  -0.004   0.001  -0.134  -0.231  -0.189  -0.044  -0.922  -3.262  -1.303  -0.015   0.091   0.941   2.730   1.329   0.031
 -0.001  -0.002  -0.003  -0.479  -0.264  -0.115  -0.303   0.045  -1.303  -4.922   0.674   0.295  -0.018   1.329   4.443  -0.720
  0.003  -0.000  -0.002   0.322  -0.169  -0.066  -0.856  -0.992  -0.015   0.674  -3.187   0.864   1.041   0.031  -0.720   2.710
 -0.015  -0.037  -0.022  -0.013  -0.032  -0.019   0.101   0.171   0.183   0.245   0.035  -0.098  -0.165  -0.177  -0.237  -0.034
  0.008   0.019   0.011   0.000   0.000   0.000  -0.003  -0.005  -0.005  -0.007  -0.001   0.007   0.012   0.013   0.018   0.002
 total augmentation occupancy for first ion, spin component:           2
 -0.003   0.000   0.000  -0.011   0.000   0.000   0.001   0.002  -0.003  -0.012   0.010  -0.001  -0.002   0.002   0.011  -0.009
  0.000  -0.003   0.000   0.000  -0.011   0.000  -0.012  -0.006  -0.010  -0.009  -0.004   0.011   0.006   0.009   0.008   0.004
  0.000   0.000  -0.003   0.000   0.000  -0.011   0.008  -0.012  -0.004  -0.007  -0.004  -0.007   0.011   0.004   0.006   0.003
 -0.011   0.000   0.000   0.030   0.000   0.000  -0.047  -0.082   0.059   0.207  -0.136   0.025   0.044  -0.035  -0.115   0.073
  0.000  -0.011   0.000   0.000   0.031   0.000   0.207   0.092   0.116   0.131   0.073  -0.115  -0.054  -0.066  -0.077  -0.041
  0.000   0.000  -0.011   0.000   0.000   0.030  -0.147   0.207   0.084   0.064   0.032   0.079  -0.115  -0.049  -0.037  -0.017
  0.001  -0.012   0.008  -0.047   0.207  -0.147   4.185  -0.020   0.042   0.185   0.287  -2.075   0.019  -0.039  -0.135  -0.209
  0.002  -0.006  -0.012  -0.082   0.092   0.207  -0.020   4.162   0.393   0.105   0.311   0.019  -2.053  -0.290  -0.084  -0.233
 -0.003  -0.010  -0.004   0.059   0.116   0.084   0.042   0.393   3.644   0.555   0.015  -0.040  -0.290  -1.673  -0.410  -0.014
 -0.012  -0.009  -0.007   0.207   0.131   0.064   0.185   0.105   0.555   4.237  -0.161  -0.134  -0.084  -0.410  -2.113   0.123
  0.010  -0.004  -0.004  -0.136   0.073   0.032   0.287   0.311   0.015  -0.161   3.476  -0.209  -0.234  -0.014   0.123  -1.558
 -0.001   0.011  -0.007   0.025  -0.115   0.079  -2.075   0.019  -0.040  -0.134  -0.209   0.979  -0.003   0.016   0.086   0.126
 -0.002   0.006   0.011   0.044  -0.054  -0.115   0.019  -2.053  -0.290  -0.084  -0.234  -0.003   0.976   0.176   0.049   0.133
  0.002   0.009   0.004  -0.035  -0.066  -0.049  -0.039  -0.290  -1.673  -0.410  -0.014   0.016   0.176   0.751   0.248   0.006
  0.011   0.008   0.006  -0.115  -0.077  -0.037  -0.135  -0.084  -0.410  -2.113   0.123   0.086   0.049   0.248   1.011  -0.065
 -0.009   0.004   0.003   0.073  -0.041  -0.017  -0.209  -0.233  -0.014   0.123  -1.558   0.126   0.133   0.006  -0.065   0.667
  0.001   0.002   0.001   0.004   0.010   0.006   0.027   0.046   0.049   0.065   0.009  -0.014  -0.024  -0.026  -0.034  -0.005
 -0.000  -0.001  -0.001  -0.001  -0.003  -0.002   0.010   0.017   0.018   0.025   0.003  -0.007  -0.012  -0.013  -0.017  -0.002


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.224   6.231   4.971  11.425
  2        0.224   6.231   4.971  11.425
  3        0.424   0.459   9.897  10.781
  4        0.424   0.459   9.897  10.781
  5        0.424   0.459   9.897  10.781
  6        0.424   0.459   9.897  10.781
  7        0.424   0.459   9.897  10.781
  8        0.424   0.459   9.897  10.781
  9        0.642   0.047   0.000   0.689
 10        0.641   0.047   0.000   0.689
 11        0.642   0.047   0.000   0.689
 12        0.642   0.047   0.000   0.689
 13        0.642   0.047   0.000   0.689
 14        0.642   0.047   0.000   0.689
 15        0.642   0.047   0.000   0.689
 16        0.641   0.047   0.000   0.689
 17        0.641   0.047   0.000   0.689
 18        0.642   0.047   0.000   0.689
 19        0.642   0.047   0.000   0.689
 20        0.642   0.047   0.000   0.689
 21        0.642   0.047   0.000   0.689
 22        0.641   0.047   0.000   0.689
 23        0.642   0.047   0.000   0.689
 24        0.642   0.047   0.000   0.689
 25        0.642   0.047   0.000   0.689
 26        0.642   0.047   0.000   0.689
 27        0.642   0.047   0.000   0.689
 28        0.641   0.047   0.000   0.689
 29        0.641   0.047   0.000   0.689
 30        0.642   0.047   0.000   0.689
 31        0.642   0.047   0.000   0.689
 32        0.642   0.047   0.000   0.689
 33        0.872   1.771   0.000   2.643
 34        0.872   1.771   0.000   2.643
 35        0.872   1.769   0.000   2.641
 36        0.872   1.769   0.000   2.641
 37        0.872   1.769   0.000   2.641
 38        0.872   1.769   0.000   2.641
 39        0.872   1.771   0.000   2.643
 40        0.872   1.771   0.000   2.643
 41        0.872   1.771   0.000   2.643
 42        0.872   1.771   0.000   2.643
 43        0.872   1.769   0.000   2.641
 44        0.872   1.769   0.000   2.641
 45        0.872   1.771   0.000   2.643
 46        0.872   1.771   0.000   2.643
 47        0.872   1.769   0.000   2.641
 48        0.872   1.769   0.000   2.641
 49        0.872   1.769   0.000   2.641
 50        0.872   1.769   0.000   2.641
 51        0.872   1.771   0.000   2.643
 52        0.872   1.771   0.000   2.643
 53        0.872   1.771   0.000   2.643
 54        0.872   1.771   0.000   2.643
 55        0.872   1.769   0.000   2.641
 56        0.872   1.769   0.000   2.641
 57        0.863   1.697   0.000   2.560
 58        0.868   1.774   0.000   2.642
 59        0.862   1.690   0.000   2.552
 60        0.867   1.770   0.000   2.637
 61        0.862   1.690   0.000   2.552
 62        0.867   1.770   0.000   2.637
 63        0.863   1.697   0.000   2.560
 64        0.868   1.774   0.000   2.642
 65        0.863   1.697   0.000   2.560
 66        0.868   1.774   0.000   2.642
 67        0.862   1.690   0.000   2.552
 68        0.867   1.770   0.000   2.637
 69        0.863   1.697   0.000   2.560
 70        0.868   1.774   0.000   2.642
 71        0.862   1.690   0.000   2.552
 72        0.867   1.770   0.000   2.637
 73        0.862   1.690   0.000   2.552
 74        0.867   1.770   0.000   2.637
 75        0.863   1.697   0.000   2.559
 76        0.868   1.774   0.000   2.642
 77        0.863   1.697   0.000   2.560
 78        0.868   1.774   0.000   2.642
 79        0.862   1.690   0.000   2.552
 80        0.867   1.770   0.000   2.637
 81        1.547   3.472   0.000   5.019
 82        1.547   3.472   0.000   5.019
 83        1.566   3.590   0.000   5.156
 84        1.568   3.569   0.000   5.137
 85        1.566   3.575   0.000   5.142
 86        1.566   3.575   0.000   5.142
 87        1.566   3.575   0.000   5.142
 88        1.566   3.575   0.000   5.142
 89        1.566   3.590   0.000   5.156
 90        1.568   3.569   0.000   5.137
 91        1.568   3.568   0.000   5.137
 92        1.566   3.590   0.000   5.156
 93        1.566   3.575   0.000   5.142
 94        1.566   3.575   0.000   5.142
 95        1.566   3.590   0.000   5.156
 96        1.568   3.569   0.000   5.137
 97        1.566   3.575   0.000   5.142
 98        1.566   3.575   0.000   5.142
 99        1.566   3.575   0.000   5.142
100        1.566   3.575   0.000   5.142
101        1.566   3.590   0.000   5.156
102        1.568   3.568   0.000   5.137
103        1.568   3.569   0.000   5.137
104        1.566   3.590   0.000   5.156
105        1.566   3.575   0.000   5.142
106        1.566   3.575   0.000   5.142
------------------------------------------------
tot      100.765 193.217  69.324 363.306
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.022   0.056   4.267   4.345
  2        0.022   0.056   4.267   4.345
  3        0.001   0.001   0.003   0.006
  4        0.001   0.001   0.003   0.006
  5        0.001   0.001   0.003   0.006
  6        0.001   0.001   0.003   0.006
  7        0.001   0.001   0.003   0.006
  8        0.001   0.001   0.003   0.006
  9        0.000   0.000   0.000   0.000
 10       -0.000   0.000   0.000  -0.000
 11        0.000   0.000   0.000   0.000
 12        0.000   0.000   0.000   0.000
 13        0.000   0.000   0.000   0.000
 14        0.000   0.000   0.000   0.000
 15        0.000   0.000   0.000   0.000
 16       -0.000   0.000   0.000  -0.000
 17       -0.000   0.000   0.000  -0.000
 18        0.000   0.000   0.000   0.000
 19        0.000   0.000   0.000   0.000
 20        0.000   0.000   0.000   0.000
 21        0.000   0.000   0.000   0.000
 22       -0.000   0.000   0.000  -0.000
 23        0.000   0.000   0.000   0.000
 24        0.000   0.000   0.000   0.000
 25        0.000   0.000   0.000   0.000
 26        0.000   0.000   0.000   0.000
 27        0.000   0.000   0.000   0.000
 28       -0.000   0.000   0.000  -0.000
 29       -0.000   0.000   0.000  -0.000
 30        0.000   0.000   0.000   0.000
 31        0.000   0.000   0.000   0.000
 32        0.000   0.000   0.000   0.000
 33        0.000   0.001   0.000   0.001
 34        0.000   0.002   0.000   0.002
 35        0.000   0.000   0.000   0.000
 36        0.000   0.000   0.000   0.000
 37        0.000   0.000   0.000   0.000
 38        0.000   0.000   0.000   0.000
 39        0.000   0.001   0.000   0.001
 40        0.000   0.002   0.000   0.002
 41        0.000   0.002   0.000   0.002
 42        0.000   0.001   0.000   0.001
 43        0.000   0.000   0.000   0.000
 44        0.000   0.000   0.000   0.000
 45        0.000   0.001   0.000   0.001
 46        0.000   0.002   0.000   0.002
 47        0.000   0.000   0.000   0.000
 48        0.000   0.000   0.000   0.000
 49        0.000   0.000   0.000   0.000
 50        0.000   0.000   0.000   0.000
 51        0.000   0.001   0.000   0.001
 52        0.000   0.002   0.000   0.002
 53        0.000   0.002   0.000   0.002
 54        0.000   0.001   0.000   0.001
 55        0.000   0.000   0.000   0.000
 56        0.000   0.000   0.000   0.000
 57        0.002   0.014   0.000   0.016
 58        0.000   0.002   0.000   0.002
 59       -0.000   0.000   0.000   0.000
 60        0.000   0.000   0.000   0.000
 61       -0.000   0.000   0.000   0.000
 62        0.000   0.000   0.000   0.000
 63        0.002   0.014   0.000   0.016
 64        0.000   0.002   0.000   0.002
 65        0.002   0.014   0.000   0.016
 66        0.000   0.002   0.000   0.002
 67       -0.000   0.000   0.000   0.000
 68        0.000   0.000   0.000   0.000
 69        0.002   0.014   0.000   0.016
 70        0.000   0.002   0.000   0.002
 71       -0.000   0.000   0.000   0.000
 72        0.000   0.000   0.000   0.000
 73       -0.000   0.000   0.000   0.000
 74        0.000   0.000   0.000   0.000
 75        0.002   0.014   0.000   0.016
 76        0.000   0.002   0.000   0.002
 77        0.002   0.014   0.000   0.016
 78        0.000   0.002   0.000   0.002
 79       -0.000   0.000   0.000   0.000
 80        0.000   0.000   0.000   0.000
 81        0.005   0.065   0.000   0.071
 82        0.005   0.065   0.000   0.071
 83        0.003   0.025   0.000   0.028
 84        0.000   0.010   0.000   0.010
 85        0.000   0.001   0.000   0.001
 86        0.000   0.001   0.000   0.001
 87        0.000   0.001   0.000   0.001
 88        0.000   0.001   0.000   0.001
 89        0.003   0.025   0.000   0.028
 90        0.000   0.010   0.000   0.010
 91        0.000   0.010   0.000   0.010
 92        0.003   0.025   0.000   0.028
 93        0.000   0.001   0.000   0.001
 94        0.000   0.001   0.000   0.001
 95        0.003   0.025   0.000   0.028
 96        0.000   0.010   0.000   0.010
 97        0.000   0.001   0.000   0.001
 98        0.000   0.001   0.000   0.001
 99        0.000   0.001   0.000   0.001
100        0.000   0.001   0.000   0.001
101        0.003   0.025   0.000   0.028
102        0.000   0.010   0.000   0.010
103        0.000   0.010   0.000   0.010
104        0.003   0.025   0.000   0.028
105        0.000   0.001   0.000   0.001
106        0.000   0.001   0.000   0.001
------------------------------------------------
tot        0.098   0.586   8.555   9.239
 
    FORLOC:  cpu time    0.1174: real time    0.1174
    FORNL :  cpu time   22.5248: real time   22.5320
    STRESS:  cpu time   28.9029: real time   28.9374
    FORCOR:  cpu time    0.7529: real time    0.7539
    OFIELD:  cpu time    0.0022: real time    0.0028

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

         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)   -5.43727

 E6    (eV) :    -3.6832
 E8    (eV) :    -1.7541
 % E8        : 32.26
    FORVDW:  cpu time    0.4890: real time    0.6568

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   276.18414   276.18414   276.18414
  Ewald   11087.33736 11193.32640 10660.80364  -151.66692  -260.06194  -369.96471
  Hartree 20731.04830 20818.60990 20378.68575  -125.19620  -214.91432  -305.52540
  E(xc)   -2166.60462 -2166.52137 -2166.93882    -0.11878    -0.20399    -0.28993
  Local  -36711.47899-36903.37996-35939.19222   274.51304   470.93656   669.75573
  n-local -1138.09665 -1137.92438 -1138.77844    -0.24313    -0.41634    -0.59451
  augment   588.62241   588.45907   589.28323     0.23372     0.40378     0.57077
  Kinetic  7336.35419  7334.70240  7342.93459     2.33685     4.02648     5.71380
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -3.11113    -3.11590    -3.09208     0.00676     0.01164     0.01653
  -------------------------------------------------------------------------------------
  Total       0.25501     0.34030    -0.11022    -0.13466    -0.21813    -0.31771
  in kB       0.09152     0.12213    -0.03956    -0.04833    -0.07829    -0.11403
  external pressure =        0.06 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
   -15.988216329  0.050978833 -9.147559397    -0.031450307 -0.022238736 -0.054473480
   -16.060286288  0.000073669  9.272389021    -0.031026908 -0.021939675  0.054106940
   -10.706901078 15.141724548  0.000046049     0.000106037  0.066117655  0.000183137

  length of vectors
    18.420192810 18.544810428 18.544798543     0.066716139  0.066117920  0.066117994


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.393E+03 -.278E+03 -.681E+03   0.392E+03 0.277E+03 0.678E+03   0.149E+01 0.105E+01 0.257E+01
   0.393E+03 0.278E+03 0.681E+03   -.392E+03 -.277E+03 -.678E+03   -.149E+01 -.105E+01 -.257E+01
   -.329E+03 -.232E+03 0.588E+03   0.328E+03 0.232E+03 -.586E+03   0.115E+01 0.810E+00 -.181E+01
   0.516E+01 0.712E+03 0.898E+01   -.521E+01 -.710E+03 -.908E+01   0.497E-01 -.229E+01 0.867E-01
   0.673E+03 -.233E+03 0.901E+01   -.671E+03 0.232E+03 -.911E+01   -.214E+01 0.812E+00 0.891E-01
   0.329E+03 0.232E+03 -.588E+03   -.328E+03 -.232E+03 0.586E+03   -.115E+01 -.810E+00 0.181E+01
   -.673E+03 0.233E+03 -.902E+01   0.671E+03 -.232E+03 0.912E+01   0.214E+01 -.812E+00 -.893E-01
   -.515E+01 -.712E+03 -.899E+01   0.520E+01 0.710E+03 0.909E+01   -.500E-01 0.229E+01 -.863E-01
   -.515E+00 -.366E+00 -.918E+02   -.217E+01 -.153E+01 0.967E+02   0.269E+01 0.190E+01 -.490E+01
   -.124E+01 -.880E+00 0.934E+02   -.115E+01 -.810E+00 -.985E+02   0.238E+01 0.168E+01 0.513E+01
   -.523E+02 0.761E+02 0.653E-01   0.577E+02 -.785E+02 -.759E-01   -.543E+01 0.232E+01 0.962E-02
   0.543E+02 -.747E+02 0.658E-01   -.547E+02 0.806E+02 -.764E-01   0.379E+00 -.589E+01 0.955E-02
   -.271E+02 -.747E+02 0.471E+02   0.273E+02 0.806E+02 -.474E+02   -.181E+00 -.589E+01 0.333E+00
   0.262E+02 0.761E+02 -.452E+02   -.289E+02 -.785E+02 0.500E+02   0.272E+01 0.232E+01 -.470E+01
   -.793E+02 -.365E+00 -.464E+02   0.849E+02 -.153E+01 0.465E+02   -.559E+01 0.190E+01 -.120E+00
   0.815E+02 -.880E+00 0.456E+02   -.848E+02 -.810E+00 -.503E+02   0.326E+01 0.168E+01 0.463E+01
   0.263E+02 0.771E+02 0.456E+02   -.290E+02 -.797E+02 -.503E+02   0.267E+01 0.251E+01 0.463E+01
   -.268E+02 -.746E+02 -.464E+02   0.268E+02 0.805E+02 0.465E+02   -.690E-01 -.590E+01 -.120E+00
   -.794E+02 -.673E+00 0.471E+02   0.851E+02 -.112E+01 -.474E+02   -.561E+01 0.179E+01 0.333E+00
   0.805E+02 -.673E+00 -.452E+02   -.836E+02 -.112E+01 0.500E+02   0.310E+01 0.179E+01 -.470E+01
   0.516E+00 0.366E+00 0.918E+02   0.217E+01 0.153E+01 -.967E+02   -.269E+01 -.190E+01 0.490E+01
   0.124E+01 0.879E+00 -.934E+02   0.115E+01 0.811E+00 0.985E+02   -.238E+01 -.168E+01 -.513E+01
   -.543E+02 0.747E+02 -.673E-01   0.547E+02 -.806E+02 0.779E-01   -.379E+00 0.589E+01 -.967E-02
   0.523E+02 -.761E+02 -.669E-01   -.577E+02 0.785E+02 0.775E-01   0.543E+01 -.232E+01 -.974E-02
   0.794E+02 0.673E+00 -.471E+02   -.851E+02 0.112E+01 0.474E+02   0.561E+01 -.179E+01 -.333E+00
   -.805E+02 0.673E+00 0.452E+02   0.836E+02 0.112E+01 -.500E+02   -.310E+01 -.179E+01 0.470E+01
   0.268E+02 0.746E+02 0.464E+02   -.268E+02 -.805E+02 -.465E+02   0.690E-01 0.590E+01 0.120E+00
   -.263E+02 -.771E+02 -.456E+02   0.290E+02 0.797E+02 0.503E+02   -.267E+01 -.251E+01 -.463E+01
   -.815E+02 0.880E+00 -.456E+02   0.848E+02 0.809E+00 0.503E+02   -.326E+01 -.168E+01 -.463E+01
   0.793E+02 0.366E+00 0.464E+02   -.849E+02 0.153E+01 -.465E+02   0.559E+01 -.190E+01 0.120E+00
   0.271E+02 0.747E+02 -.471E+02   -.273E+02 -.806E+02 0.474E+02   0.181E+00 0.589E+01 -.333E+00
   -.262E+02 -.761E+02 0.452E+02   0.289E+02 0.785E+02 -.500E+02   -.272E+01 -.232E+01 0.470E+01
   -.159E+02 -.113E+02 -.201E+03   0.153E+02 0.108E+02 0.203E+03   0.664E+00 0.470E+00 -.177E+01
   -.174E+02 -.123E+02 0.206E+03   0.169E+02 0.119E+02 -.208E+03   0.546E+00 0.386E+00 0.186E+01
   -.999E+02 0.177E+03 -.579E-01   0.102E+03 -.178E+03 0.518E-01   -.165E+01 0.104E+01 0.489E-02
   0.134E+03 -.153E+03 -.508E-01   -.134E+03 0.155E+03 0.448E-01   0.434E+00 -.190E+01 0.495E-02
   -.670E+02 -.153E+03 0.116E+03   0.672E+02 0.155E+03 -.116E+03   -.212E+00 -.190E+01 0.378E+00
   0.499E+02 0.177E+03 -.865E+02   -.507E+02 -.178E+03 0.880E+02   0.829E+00 0.104E+01 -.143E+01
   -.166E+03 -.113E+02 -.114E+03   0.168E+03 0.108E+02 0.115E+03   -.186E+01 0.470E+00 -.309E+00
   0.187E+03 -.123E+02 0.881E+02   -.189E+03 0.119E+02 -.895E+02   0.134E+01 0.386E+00 0.140E+01
   0.509E+02 0.181E+03 0.881E+02   -.517E+02 -.182E+03 -.895E+02   0.811E+00 0.114E+01 0.140E+01
   -.660E+02 -.153E+03 -.114E+03   0.662E+02 0.155E+03 0.115E+03   -.179E+00 -.191E+01 -.309E+00
   -.167E+03 -.121E+02 0.116E+03   0.169E+03 0.116E+02 -.116E+03   -.186E+01 0.433E+00 0.378E+00
   0.184E+03 -.121E+02 -.865E+02   -.185E+03 0.116E+02 0.880E+02   0.126E+01 0.433E+00 -.142E+01
   0.159E+02 0.113E+02 0.201E+03   -.153E+02 -.108E+02 -.203E+03   -.664E+00 -.470E+00 0.177E+01
   0.174E+02 0.123E+02 -.206E+03   -.169E+02 -.119E+02 0.208E+03   -.546E+00 -.386E+00 -.186E+01
   -.134E+03 0.153E+03 0.526E-01   0.134E+03 -.155E+03 -.466E-01   -.433E+00 0.190E+01 -.483E-02
   0.999E+02 -.177E+03 0.595E-01   -.102E+03 0.178E+03 -.534E-01   0.165E+01 -.104E+01 -.476E-02
   0.167E+03 0.121E+02 -.116E+03   -.169E+03 -.117E+02 0.116E+03   0.186E+01 -.433E+00 -.378E+00
   -.184E+03 0.121E+02 0.865E+02   0.185E+03 -.116E+02 -.880E+02   -.126E+01 -.433E+00 0.142E+01
   0.660E+02 0.153E+03 0.114E+03   -.662E+02 -.155E+03 -.115E+03   0.178E+00 0.191E+01 0.309E+00
   -.509E+02 -.181E+03 -.881E+02   0.517E+02 0.182E+03 0.895E+02   -.811E+00 -.114E+01 -.140E+01
   -.187E+03 0.123E+02 -.881E+02   0.189E+03 -.119E+02 0.895E+02   -.134E+01 -.386E+00 -.140E+01
   0.166E+03 0.113E+02 0.114E+03   -.168E+03 -.108E+02 -.115E+03   0.186E+01 -.470E+00 0.310E+00
   0.670E+02 0.153E+03 -.116E+03   -.672E+02 -.155E+03 0.116E+03   0.212E+00 0.190E+01 -.377E+00
   -.499E+02 -.177E+03 0.865E+02   0.507E+02 0.178E+03 -.880E+02   -.829E+00 -.104E+01 0.143E+01
   -.222E+03 -.157E+03 0.713E+01   0.226E+03 0.160E+03 -.728E+01   -.469E+01 -.331E+01 0.149E+00
   -.743E+02 -.526E+02 0.536E+01   0.750E+02 0.530E+02 -.538E+01   -.639E+00 -.452E+00 0.114E-01
   0.222E+03 0.157E+03 -.523E+00   -.226E+03 -.160E+03 0.538E+00   0.460E+01 0.325E+01 -.243E-01
   0.736E+02 0.520E+02 -.562E+00   -.742E+02 -.525E+02 0.573E+00   0.598E+00 0.422E+00 -.145E-01
   -.111E+03 0.157E+03 0.192E+03   0.114E+03 -.160E+03 -.196E+03   -.232E+01 0.325E+01 0.397E+01
   -.373E+02 0.520E+02 0.634E+02   0.376E+02 -.525E+02 -.640E+02   -.312E+00 0.423E+00 0.510E+00
   0.117E+03 -.157E+03 -.188E+03   -.120E+03 0.160E+03 0.192E+03   0.247E+01 -.331E+01 -.398E+01
   0.418E+02 -.526E+02 -.617E+02   -.422E+02 0.530E+02 0.623E+02   0.329E+00 -.452E+00 -.548E+00
   -.109E+03 0.163E+03 -.188E+03   0.111E+03 -.166E+03 0.192E+03   -.230E+01 0.344E+01 -.398E+01
   -.356E+02 0.569E+02 -.617E+02   0.359E+02 -.574E+02 0.623E+02   -.316E+00 0.461E+00 -.548E+00
   0.111E+03 -.157E+03 0.192E+03   -.113E+03 0.160E+03 -.196E+03   0.229E+01 -.327E+01 0.397E+01
   0.366E+02 -.525E+02 0.635E+02   -.369E+02 0.529E+02 -.640E+02   0.295E+00 -.434E+00 0.510E+00
   0.222E+03 0.157E+03 -.712E+01   -.226E+03 -.160E+03 0.728E+01   0.469E+01 0.331E+01 -.149E+00
   0.743E+02 0.526E+02 -.535E+01   -.750E+02 -.530E+02 0.538E+01   0.640E+00 0.452E+00 -.113E-01
   -.222E+03 -.157E+03 0.528E+00   0.226E+03 0.160E+03 -.544E+00   -.460E+01 -.325E+01 0.244E-01
   -.736E+02 -.520E+02 0.558E+00   0.742E+02 0.525E+02 -.569E+00   -.598E+00 -.423E+00 0.142E-01
   -.111E+03 0.157E+03 -.192E+03   0.113E+03 -.160E+03 0.196E+03   -.229E+01 0.327E+01 -.397E+01
   -.366E+02 0.525E+02 -.635E+02   0.369E+02 -.529E+02 0.640E+02   -.295E+00 0.434E+00 -.510E+00
   0.109E+03 -.163E+03 0.188E+03   -.111E+03 0.166E+03 -.192E+03   0.230E+01 -.344E+01 0.398E+01
   0.356E+02 -.569E+02 0.617E+02   -.359E+02 0.574E+02 -.623E+02   0.316E+00 -.462E+00 0.548E+00
   -.117E+03 0.157E+03 0.188E+03   0.120E+03 -.160E+03 -.192E+03   -.247E+01 0.331E+01 0.398E+01
   -.418E+02 0.526E+02 0.617E+02   0.422E+02 -.530E+02 -.623E+02   -.329E+00 0.452E+00 0.548E+00
   0.111E+03 -.157E+03 -.192E+03   -.114E+03 0.160E+03 0.196E+03   0.232E+01 -.325E+01 -.397E+01
   0.373E+02 -.520E+02 -.634E+02   -.376E+02 0.525E+02 0.640E+02   0.312E+00 -.423E+00 -.510E+00
   0.273E+01 0.196E+01 0.478E+01   -.191E+01 -.138E+01 -.335E+01   -.832E+00 -.587E+00 -.144E+01
   -.273E+01 -.196E+01 -.477E+01   0.191E+01 0.138E+01 0.334E+01   0.832E+00 0.587E+00 0.144E+01
   -.314E+03 -.222E+03 -.301E+03   0.306E+03 0.217E+03 0.340E+03   0.723E+01 0.512E+01 -.388E+02
   -.312E+03 -.221E+03 0.343E+03   0.307E+03 0.217E+03 -.385E+03   0.511E+01 0.361E+01 0.418E+02
   0.128E+03 0.483E+03 0.847E+00   -.996E+02 -.512E+03 -.787E+00   -.288E+02 0.298E+02 -.710E-01
   0.498E+03 -.397E+02 0.823E+00   -.516E+03 0.769E+02 -.760E+00   0.185E+02 -.371E+02 -.740E-01
   -.248E+03 -.398E+02 0.431E+03   0.257E+03 0.769E+02 -.447E+03   -.931E+01 -.371E+02 0.160E+02
   -.635E+02 0.482E+03 0.112E+03   0.491E+02 -.512E+03 -.866E+02   0.144E+02 0.298E+02 -.250E+02
   -.104E+03 -.222E+03 -.422E+03   0.141E+03 0.217E+03 0.435E+03   -.372E+02 0.511E+01 -.131E+02
   0.453E+03 -.221E+03 -.985E+02   -.487E+03 0.217E+03 0.731E+02   0.337E+02 0.361E+01 0.253E+02
   -.569E+02 0.501E+03 -.985E+02   0.423E+02 -.531E+03 0.731E+02   0.146E+02 0.306E+02 0.253E+02
   -.244E+03 -.241E+02 -.422E+03   0.251E+03 0.609E+02 0.435E+03   -.758E+01 -.368E+02 -.131E+02
   -.120E+03 -.221E+03 0.431E+03   0.158E+03 0.217E+03 -.447E+03   -.381E+02 0.359E+01 0.160E+02
   0.434E+03 -.221E+03 0.112E+03   -.467E+03 0.217E+03 -.866E+02   0.329E+02 0.359E+01 -.250E+02
   0.314E+03 0.222E+03 0.301E+03   -.306E+03 -.217E+03 -.340E+03   -.723E+01 -.512E+01 0.388E+02
   0.312E+03 0.221E+03 -.343E+03   -.307E+03 -.217E+03 0.385E+03   -.511E+01 -.361E+01 -.418E+02
   -.498E+03 0.397E+02 -.822E+00   0.516E+03 -.769E+02 0.759E+00   -.185E+02 0.371E+02 0.735E-01
   -.128E+03 -.483E+03 -.841E+00   0.996E+02 0.512E+03 0.781E+00   0.288E+02 -.298E+02 0.713E-01
   0.120E+03 0.221E+03 -.431E+03   -.158E+03 -.217E+03 0.447E+03   0.381E+02 -.359E+01 -.160E+02
   -.434E+03 0.221E+03 -.112E+03   0.467E+03 -.217E+03 0.866E+02   -.329E+02 -.359E+01 0.250E+02
   0.244E+03 0.241E+02 0.422E+03   -.251E+03 -.609E+02 -.435E+03   0.758E+01 0.368E+02 0.131E+02
   0.569E+02 -.501E+03 0.985E+02   -.422E+02 0.531E+03 -.731E+02   -.146E+02 -.306E+02 -.253E+02
   -.453E+03 0.221E+03 0.985E+02   0.487E+03 -.217E+03 -.731E+02   -.337E+02 -.361E+01 -.254E+02
   0.104E+03 0.222E+03 0.422E+03   -.141E+03 -.217E+03 -.435E+03   0.372E+02 -.511E+01 0.131E+02
   0.248E+03 0.398E+02 -.431E+03   -.257E+03 -.769E+02 0.447E+03   0.931E+01 0.371E+02 -.160E+02
   0.635E+02 -.482E+03 -.112E+03   -.491E+02 0.512E+03 0.866E+02   -.144E+02 -.298E+02 0.250E+02
 -----------------------------------------------------------------------------------------------
   0.315E-02 0.424E-03 0.219E-02   -.526E-12 0.000E+00 -.540E-12   -.315E-02 -.439E-03 -.219E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -9.74373      4.46699      1.66898         0.013530      0.004024      0.014841
    -33.01172     10.72578     -1.54413        -0.012905     -0.003854     -0.014632
     -9.76245      4.45325     -1.58953        -0.002912     -0.002174     -0.010905
    -10.69350      1.81981      0.02313        -0.004623     -0.006898     -0.008007
    -12.55576      4.45333      0.02317        -0.007240     -0.002815     -0.008533
    -32.99296     10.73953      1.71439         0.003071      0.002196      0.010871
    -30.19964     10.73945      0.10169         0.007159      0.002819      0.008754
    -32.06191     13.37299      0.10175         0.004587      0.006653      0.008045
    -22.42973      6.85251     -7.04839         0.002942      0.001939      0.006262
    -22.37600      6.89056      7.07821        -0.010403     -0.007344     -0.003795
    -24.46684     14.13734      0.05851         0.006221      0.004304     -0.000969
    -16.24043      2.50367      0.05845         0.006060      0.003959     -0.001033
    -23.94975      2.50368      4.50940        -0.003933      0.003941      0.004818
    -19.83664     14.13732     -2.61473        -0.003758      0.004454      0.004449
    -27.00987      6.85252     -4.40403         0.003635      0.002194      0.005620
    -14.80271      6.89050      2.70579         0.001979     -0.007402     -0.010914
    -19.85158     14.03061      2.70581        -0.006207      0.004349     -0.010669
    -23.95642      2.53434     -4.40405         0.003313      0.002905      0.005505
    -27.03656      6.86908      4.50938         0.002396     -0.004988      0.004898
    -14.69706      6.86897     -2.61474         0.003033     -0.004911      0.004310
    -20.32568      8.34027      7.17325        -0.002996     -0.002018     -0.006039
    -20.37941      8.30223     -6.95334         0.010433      0.007347      0.003820
    -26.51498     12.68911      0.06642        -0.006223     -0.003913      0.000980
    -18.28858      1.05544      0.06636        -0.005866     -0.004485      0.000915
    -15.71886      8.32370     -4.38450        -0.002300      0.004923     -0.004902
    -28.05835      8.32381      2.73963        -0.002895      0.004986     -0.004509
    -18.79896     12.65846      4.52892        -0.003269     -0.002905     -0.005475
    -22.90381      1.16218     -2.58094         0.006218     -0.004323      0.010678
    -27.95269      8.30229     -2.58090        -0.002170      0.007164      0.010475
    -15.74552      8.34026      4.52892        -0.004031     -0.002062     -0.005729
    -18.80566     12.68906     -4.38450         0.003941     -0.003605     -0.004864
    -22.91880      1.05543      2.73963         0.003868     -0.004369     -0.004687
    -21.94293      7.19668     -7.95937         0.009577      0.006834     -0.002356
    -21.94612      7.19452      8.03146        -0.008173     -0.006010      0.013585
    -25.46270     14.57815      0.06029        -0.003172      0.003667     -0.001180
    -16.15682      1.41781      0.06022         0.002746     -0.003130     -0.001084
    -23.99002      1.41782      4.58272        -0.001684     -0.002879      0.000915
    -19.33716     14.57812     -3.47630         0.000604      0.003191     -0.002765
    -28.04220      7.19673     -4.43797        -0.005990      0.006478      0.007200
    -14.19209      7.19445      3.55469         0.015225     -0.005188      0.000124
    -19.36147     14.50497      3.55473        -0.000151      0.017022     -0.000524
    -23.97598      1.44632     -4.43800         0.003837     -0.008499      0.006990
    -28.07374      7.19307      4.58272        -0.003070     -0.001493      0.001842
    -14.11499      7.19297     -3.47632         0.003617     -0.001645     -0.001745
    -20.81247      7.99609      8.08424        -0.009386     -0.006610      0.002119
    -20.80928      7.99826     -7.90659         0.007918      0.005793     -0.013565
    -26.59861     13.77497      0.06463        -0.002055      0.003286      0.001198
    -17.29271      0.61462      0.06456         0.001990     -0.002810      0.001297
    -14.68168      7.99970     -4.45784         0.003276      0.001678     -0.002044
    -28.64042      7.99981      3.60120        -0.003898      0.001536      0.001994
    -18.77940     13.74648      4.56287        -0.003962      0.008559     -0.006979
    -23.39392      0.68782     -3.42986         0.000281     -0.016331      0.000757
    -28.56330      7.99832     -3.42982        -0.015416      0.005840      0.000589
    -14.71320      7.99606      4.56284         0.006890     -0.006976     -0.007236
    -18.76540     13.77493     -4.45783         0.001427      0.002583     -0.000596
    -23.41828      0.61463      3.60119        -0.000472     -0.003312      0.002778
     -7.70847      5.90564     -0.08937         0.005468      0.003804     -0.003700
     -6.49241      6.76551     -0.05131         0.015239      0.010880     -0.011695
    -13.65779      1.69879      0.04830        -0.002682     -0.001761     -0.008581
    -14.88048      0.83429      0.05778        -0.010745     -0.008532     -0.003889
     -9.18960      1.69880     -2.53147        -0.006360     -0.002048     -0.006163
     -8.57003      0.83425     -3.58556         0.001719     -0.008251     -0.011137
    -12.28353      5.90569      2.55203        -0.006235      0.004382      0.003487
    -12.85856      6.76554      3.62418        -0.018153      0.011199      0.007878
     -9.23345      1.59229      2.55201         0.001402     -0.006362      0.002657
     -8.61444      0.76349      3.62417         0.004413     -0.020292      0.007445
    -12.16838      5.91154     -2.53145        -0.003434     -0.005726     -0.006137
    -12.77700      6.78380     -3.58554        -0.006969      0.005088     -0.011835
    -35.04693      9.28713      0.21425        -0.005275     -0.003752      0.002837
    -36.26299      8.42726      0.17618        -0.015077     -0.010743      0.011665
    -29.09761     13.49399      0.07654         0.002106      0.001099      0.008810
    -27.87495     14.35850      0.06708         0.011551      0.007692      0.003651
    -30.58704      9.28125      2.65634         0.003677      0.005634      0.005966
    -29.97841      8.40898      3.71042         0.006655     -0.005122      0.012068
    -33.52193     13.60051     -2.42715        -0.001350      0.005965     -0.002187
    -34.14095     14.42932     -3.49929        -0.004452      0.019387     -0.007886
    -30.47185      9.28709     -2.42714         0.005135     -0.004383     -0.004425
    -29.89683      8.42724     -3.49931         0.017975     -0.011134     -0.007761
    -33.56583     13.49396      2.65635         0.006529      0.002054      0.006339
    -34.18540     14.35850      3.71045        -0.001755      0.008266      0.011022
    -10.70131      3.78942      0.00969        -0.007741     -0.004762     -0.012301
    -32.05408     11.40337      0.11519         0.007471      0.004664      0.012015
     -8.20089      5.55746      1.03584        -0.013620     -0.009523      0.016759
     -8.17480      5.57588     -1.23161        -0.015469     -0.010850     -0.021540
    -12.52838      1.10292      0.04419         0.010608     -0.007528     -0.010802
    -13.84308      2.96224      0.04426        -0.003709      0.012932     -0.010802
     -9.10050      2.96224     -2.69398        -0.007450      0.013143     -0.008744
     -9.75786      1.10296     -1.55540        -0.014623     -0.007799      0.003702
    -11.06285      5.55751      2.68818         0.019077     -0.007598     -0.001344
    -13.03955      5.57594      1.57707        -0.011421     -0.011072     -0.024633
     -9.79634      0.98940      1.57702        -0.013904     -0.006554     -0.023992
     -9.15487      2.85922      2.68818        -0.002044      0.022912     -0.003469
    -10.94749      5.57440     -2.69398         0.009292     -0.011238     -0.008639
    -12.91954      5.57442     -1.55535        -0.012441     -0.011086      0.003731
    -34.55449      9.63531     -0.91097         0.013040      0.009162     -0.016098
    -34.58060      9.61689      1.35648         0.015482      0.010898      0.021796
    -28.91232     12.23053      0.08059         0.003849     -0.012385      0.010749
    -30.22703     14.08984      0.08065        -0.010537      0.007714      0.010784
    -31.80793      9.61839      2.81887        -0.009190      0.011226      0.008615
    -29.83587      9.61836      1.68024         0.012233      0.011206     -0.003772
    -33.60051     12.33357     -2.56331         0.001993     -0.022352      0.003303
    -32.95904     14.20339     -1.45215         0.013785      0.006598      0.023788
    -29.71584      9.61683     -1.45219         0.011780      0.011149      0.025087
    -31.69254      9.63529     -2.56331        -0.018403      0.007429      0.001580
    -33.65492     12.23052      2.81885         0.007325     -0.013177      0.008776
    -32.99755     14.08981      1.68030         0.014619      0.007872     -0.003876
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000015      0.000004


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -740.98026379 eV

  energy  without entropy=     -740.98026379  energy(sigma->0) =     -740.98026379
 


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


    POTLOK:  cpu time    0.8823: real time    0.8842


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


 stress matrix after NEB project (eV)
      0.25501     -0.13466     -0.31771
     -0.13466      0.34030     -0.21813
     -0.31771     -0.21813     -0.11022
  FORCES: max atom, RMS     0.029873    0.014798
  FORCE total and by dimension    0.152354    0.025087
  Stress total and by dimension    0.725462    0.340302
 writing wavefunctions
     LOOP+:  cpu time  199.2398: real time  200.2077
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.224   6.231   4.971  11.425
  2        0.224   6.231   4.971  11.425
  3        0.424   0.459   9.897  10.781
  4        0.424   0.459   9.897  10.781
  5        0.424   0.459   9.897  10.781
  6        0.424   0.459   9.897  10.781
  7        0.424   0.459   9.897  10.781
  8        0.424   0.459   9.897  10.781
  9        0.642   0.047   0.000   0.689
 10        0.641   0.047   0.000   0.689
 11        0.642   0.047   0.000   0.689
 12        0.642   0.047   0.000   0.689
 13        0.642   0.047   0.000   0.689
 14        0.642   0.047   0.000   0.689
 15        0.642   0.047   0.000   0.689
 16        0.641   0.047   0.000   0.689
 17        0.641   0.047   0.000   0.689
 18        0.642   0.047   0.000   0.689
 19        0.642   0.047   0.000   0.689
 20        0.642   0.047   0.000   0.689
 21        0.642   0.047   0.000   0.689
 22        0.641   0.047   0.000   0.689
 23        0.642   0.047   0.000   0.689
 24        0.642   0.047   0.000   0.689
 25        0.642   0.047   0.000   0.689
 26        0.642   0.047   0.000   0.689
 27        0.642   0.047   0.000   0.689
 28        0.641   0.047   0.000   0.689
 29        0.641   0.047   0.000   0.689
 30        0.642   0.047   0.000   0.689
 31        0.642   0.047   0.000   0.689
 32        0.642   0.047   0.000   0.689
 33        0.872   1.771   0.000   2.643
 34        0.872   1.771   0.000   2.643
 35        0.872   1.769   0.000   2.641
 36        0.872   1.769   0.000   2.641
 37        0.872   1.769   0.000   2.641
 38        0.872   1.769   0.000   2.641
 39        0.872   1.771   0.000   2.643
 40        0.872   1.771   0.000   2.643
 41        0.872   1.771   0.000   2.643
 42        0.872   1.771   0.000   2.643
 43        0.872   1.769   0.000   2.641
 44        0.872   1.769   0.000   2.641
 45        0.872   1.771   0.000   2.643
 46        0.872   1.771   0.000   2.643
 47        0.872   1.769   0.000   2.641
 48        0.872   1.769   0.000   2.641
 49        0.872   1.769   0.000   2.641
 50        0.872   1.769   0.000   2.641
 51        0.872   1.771   0.000   2.643
 52        0.872   1.771   0.000   2.643
 53        0.872   1.771   0.000   2.643
 54        0.872   1.771   0.000   2.643
 55        0.872   1.769   0.000   2.641
 56        0.872   1.769   0.000   2.641
 57        0.863   1.697   0.000   2.560
 58        0.868   1.774   0.000   2.642
 59        0.862   1.690   0.000   2.552
 60        0.867   1.770   0.000   2.637
 61        0.862   1.690   0.000   2.552
 62        0.867   1.770   0.000   2.637
 63        0.863   1.697   0.000   2.560
 64        0.868   1.774   0.000   2.642
 65        0.863   1.697   0.000   2.560
 66        0.868   1.774   0.000   2.642
 67        0.862   1.690   0.000   2.552
 68        0.867   1.770   0.000   2.637
 69        0.863   1.697   0.000   2.560
 70        0.868   1.774   0.000   2.642
 71        0.862   1.690   0.000   2.552
 72        0.867   1.770   0.000   2.637
 73        0.862   1.690   0.000   2.552
 74        0.867   1.770   0.000   2.637
 75        0.863   1.697   0.000   2.559
 76        0.868   1.774   0.000   2.642
 77        0.863   1.697   0.000   2.560
 78        0.868   1.774   0.000   2.642
 79        0.862   1.690   0.000   2.552
 80        0.867   1.770   0.000   2.637
 81        1.547   3.472   0.000   5.019
 82        1.547   3.472   0.000   5.019
 83        1.566   3.590   0.000   5.156
 84        1.568   3.569   0.000   5.137
 85        1.566   3.575   0.000   5.142
 86        1.566   3.575   0.000   5.142
 87        1.566   3.575   0.000   5.142
 88        1.566   3.575   0.000   5.142
 89        1.566   3.590   0.000   5.156
 90        1.568   3.569   0.000   5.137
 91        1.568   3.568   0.000   5.137
 92        1.566   3.590   0.000   5.156
 93        1.566   3.575   0.000   5.142
 94        1.566   3.575   0.000   5.142
 95        1.566   3.590   0.000   5.156
 96        1.568   3.569   0.000   5.137
 97        1.566   3.575   0.000   5.142
 98        1.566   3.575   0.000   5.142
 99        1.566   3.575   0.000   5.142
100        1.566   3.575   0.000   5.142
101        1.566   3.590   0.000   5.156
102        1.568   3.568   0.000   5.137
103        1.568   3.569   0.000   5.137
104        1.566   3.590   0.000   5.156
105        1.566   3.575   0.000   5.142
106        1.566   3.575   0.000   5.142
------------------------------------------------
tot      100.765 193.217  69.324 363.306
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.022   0.056   4.267   4.345
  2        0.022   0.056   4.267   4.345
  3        0.001   0.001   0.003   0.006
  4        0.001   0.001   0.003   0.006
  5        0.001   0.001   0.003   0.006
  6        0.001   0.001   0.003   0.006
  7        0.001   0.001   0.003   0.006
  8        0.001   0.001   0.003   0.006
  9        0.000   0.000   0.000   0.000
 10       -0.000   0.000   0.000  -0.000
 11        0.000   0.000   0.000   0.000
 12        0.000   0.000   0.000   0.000
 13        0.000   0.000   0.000   0.000
 14        0.000   0.000   0.000   0.000
 15        0.000   0.000   0.000   0.000
 16       -0.000   0.000   0.000  -0.000
 17       -0.000   0.000   0.000  -0.000
 18        0.000   0.000   0.000   0.000
 19        0.000   0.000   0.000   0.000
 20        0.000   0.000   0.000   0.000
 21        0.000   0.000   0.000   0.000
 22       -0.000   0.000   0.000  -0.000
 23        0.000   0.000   0.000   0.000
 24        0.000   0.000   0.000   0.000
 25        0.000   0.000   0.000   0.000
 26        0.000   0.000   0.000   0.000
 27        0.000   0.000   0.000   0.000
 28       -0.000   0.000   0.000  -0.000
 29       -0.000   0.000   0.000  -0.000
 30        0.000   0.000   0.000   0.000
 31        0.000   0.000   0.000   0.000
 32        0.000   0.000   0.000   0.000
 33        0.000   0.001   0.000   0.001
 34        0.000   0.002   0.000   0.002
 35        0.000   0.000   0.000   0.000
 36        0.000   0.000   0.000   0.000
 37        0.000   0.000   0.000   0.000
 38        0.000   0.000   0.000   0.000
 39        0.000   0.001   0.000   0.001
 40        0.000   0.002   0.000   0.002
 41        0.000   0.002   0.000   0.002
 42        0.000   0.001   0.000   0.001
 43        0.000   0.000   0.000   0.000
 44        0.000   0.000   0.000   0.000
 45        0.000   0.001   0.000   0.001
 46        0.000   0.002   0.000   0.002
 47        0.000   0.000   0.000   0.000
 48        0.000   0.000   0.000   0.000
 49        0.000   0.000   0.000   0.000
 50        0.000   0.000   0.000   0.000
 51        0.000   0.001   0.000   0.001
 52        0.000   0.002   0.000   0.002
 53        0.000   0.002   0.000   0.002
 54        0.000   0.001   0.000   0.001
 55        0.000   0.000   0.000   0.000
 56        0.000   0.000   0.000   0.000
 57        0.002   0.014   0.000   0.016
 58        0.000   0.002   0.000   0.002
 59       -0.000   0.000   0.000   0.000
 60        0.000   0.000   0.000   0.000
 61       -0.000   0.000   0.000   0.000
 62        0.000   0.000   0.000   0.000
 63        0.002   0.014   0.000   0.016
 64        0.000   0.002   0.000   0.002
 65        0.002   0.014   0.000   0.016
 66        0.000   0.002   0.000   0.002
 67       -0.000   0.000   0.000   0.000
 68        0.000   0.000   0.000   0.000
 69        0.002   0.014   0.000   0.016
 70        0.000   0.002   0.000   0.002
 71       -0.000   0.000   0.000   0.000
 72        0.000   0.000   0.000   0.000
 73       -0.000   0.000   0.000   0.000
 74        0.000   0.000   0.000   0.000
 75        0.002   0.014   0.000   0.016
 76        0.000   0.002   0.000   0.002
 77        0.002   0.014   0.000   0.016
 78        0.000   0.002   0.000   0.002
 79       -0.000   0.000   0.000   0.000
 80        0.000   0.000   0.000   0.000
 81        0.005   0.065   0.000   0.071
 82        0.005   0.065   0.000   0.071
 83        0.003   0.025   0.000   0.028
 84        0.000   0.010   0.000   0.010
 85        0.000   0.001   0.000   0.001
 86        0.000   0.001   0.000   0.001
 87        0.000   0.001   0.000   0.001
 88        0.000   0.001   0.000   0.001
 89        0.003   0.025   0.000   0.028
 90        0.000   0.010   0.000   0.010
 91        0.000   0.010   0.000   0.010
 92        0.003   0.025   0.000   0.028
 93        0.000   0.001   0.000   0.001
 94        0.000   0.001   0.000   0.001
 95        0.003   0.025   0.000   0.028
 96        0.000   0.010   0.000   0.010
 97        0.000   0.001   0.000   0.001
 98        0.000   0.001   0.000   0.001
 99        0.000   0.001   0.000   0.001
100        0.000   0.001   0.000   0.001
101        0.003   0.025   0.000   0.028
102        0.000   0.010   0.000   0.010
103        0.000   0.010   0.000   0.010
104        0.003   0.025   0.000   0.028
105        0.000   0.001   0.000   0.001
106        0.000   0.001   0.000   0.001
------------------------------------------------
tot        0.098   0.586   8.555   9.239
 

 total amount of memory used by VASP on root node   287720. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      55049. kBytes
   fftplans  :      15969. kBytes
   grid      :      46623. kBytes
   one-center:        342. kBytes
   wavefun   :     139737. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      339.939
                            User time (sec):      333.734
                          System time (sec):        6.205
                         Elapsed time (sec):      343.518
  
                   Maximum memory used (kb):      485712.
                   Average memory used (kb):           0.
  
                          Minor page faults:       111170
                          Major page faults:            6
                 Voluntary context switches:        25263
