 vasp.5.4.1 24Jun15 (build Jul 10 2015 19:11:35) complex                        
  
 executed on           IFC91_ompi date 2016.11.10  01:14:24
 running on   40 total cores
 distrk:  each k-point on   20 cores,    2 groups
 distr:  one band on NCORES_PER_BAND=  10 cores,    2 groups


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


 INCAR:
 POTCAR:    PAW_PBE C 08Apr2002                   

 ----------------------------------------------------------------------------- 
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|      You have enabled k-point parallelism (KPAR>1).                         |
|      This developmental code was originally  written by Paul Kent at ORNL,  |
|      and carefully double checked in Vienna.                                |
|      GW as well as linear response parallelism added by Martijn Marsman     |
|      and Georg Kresse.                                                      |
|      Carefully verify results versus KPAR=1.                                |
|      Report problems to Paul Kent and Vienna.                               |
|                                                                             |
 ----------------------------------------------------------------------------- 

 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
 
  PAW_PBE C 08Apr2002                   :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0288 (will be added to EATOM!!)
 
 
 POSCAR: cif to poscar ['C']                     
  positions in direct lattice
  velocities in cartesian coordinates
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.000-   2 1.54   2 1.54   2 1.54   2 1.54
   2  0.250  0.250  0.250-   1 1.54   1 1.54   1 1.54   1 1.54
 
  LATTYP: Found a face centered cubic cell.
 ALAT       =     3.5621247044
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   1.7810623522,   1.7810623522)
 A2 = (   1.7810623522,   0.0000000000,   1.7810623522)
 A3 = (   1.7810623522,   1.7810623522,   0.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found 48 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry T_d .
 The point group associated with its full space group is O_h .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found 48 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry T_d .
 The point group associated with its full space group is O_h .


Analysis of constrained symmetry for selective dynamics:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found 48 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The constrained configuration has the point symmetry T_d .
 The point group associated with its full space group is O_h .
 
 
 KPOINTS: Automatically generated mesh            
  k-points in reciprocal lattice
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
    2     1.000000   120.000000    -0.577350    -0.577350    -0.577350     0.000000     0.000000     0.000000
    3     1.000000   120.000000     0.577350     0.577350     0.577350     0.000000     0.000000     0.000000
    4    -1.000000    90.000000     0.000000     0.000000    -1.000000     0.000000     0.000000     0.000000
    5    -1.000000   180.000000     0.000000     0.707107     0.707107     0.000000     0.000000     0.000000
    6    -1.000000    90.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
    7     1.000000   180.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
    8     1.000000   120.000000    -0.577350     0.577350     0.577350     0.000000     0.000000     0.000000
    9     1.000000   120.000000    -0.577350     0.577350    -0.577350     0.000000     0.000000     0.000000
   10    -1.000000    90.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
   11    -1.000000    90.000000    -1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   12    -1.000000   180.000000     0.707107     0.000000     0.707107     0.000000     0.000000     0.000000
   13     1.000000   120.000000     0.577350    -0.577350     0.577350     0.000000     0.000000     0.000000
   14     1.000000   120.000000    -0.577350    -0.577350     0.577350     0.000000     0.000000     0.000000
   15     1.000000   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   16    -1.000000    90.000000     0.000000    -1.000000     0.000000     0.000000     0.000000     0.000000
   17    -1.000000   180.000000     0.707107     0.707107     0.000000     0.000000     0.000000     0.000000
   18    -1.000000    90.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   19     1.000000   120.000000     0.577350    -0.577350    -0.577350     0.000000     0.000000     0.000000
   20     1.000000   180.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
   21     1.000000   120.000000     0.577350     0.577350    -0.577350     0.000000     0.000000     0.000000
   22    -1.000000   180.000000     0.000000    -0.707107     0.707107     0.000000     0.000000     0.000000
   23    -1.000000   180.000000     0.707107    -0.707107     0.000000     0.000000     0.000000     0.000000
   24    -1.000000   180.000000     0.707107     0.000000    -0.707107     0.000000     0.000000     0.000000
   25    -1.000000     0.000001     1.000000     0.000000     0.000000     0.250000     0.250000     0.250000
   26    -1.000000   120.000000    -0.577350    -0.577350    -0.577350     0.250000     0.250000     0.250000
   27    -1.000000   120.000000     0.577350     0.577350     0.577350     0.250000     0.250000     0.250000
   28     1.000000    90.000000     0.000000     0.000000    -1.000000     0.250000     0.250000     0.250000
   29     1.000000   180.000000     0.000000     0.707107     0.707107     0.250000     0.250000     0.250000
   30     1.000000    90.000000     0.000000     1.000000     0.000000     0.250000     0.250000     0.250000
   31    -1.000000   180.000000     0.000000     0.000000     1.000000     0.250000     0.250000     0.250000
   32    -1.000000   120.000000    -0.577350     0.577350     0.577350     0.250000     0.250000     0.250000
   33    -1.000000   120.000000    -0.577350     0.577350    -0.577350     0.250000     0.250000     0.250000
   34     1.000000    90.000000     0.000000     0.000000     1.000000     0.250000     0.250000     0.250000
   35     1.000000    90.000000    -1.000000     0.000000     0.000000     0.250000     0.250000     0.250000
   36     1.000000   180.000000     0.707107     0.000000     0.707107     0.250000     0.250000     0.250000
   37    -1.000000   120.000000     0.577350    -0.577350     0.577350     0.250000     0.250000     0.250000
   38    -1.000000   120.000000    -0.577350    -0.577350     0.577350     0.250000     0.250000     0.250000
   39    -1.000000   180.000000     1.000000     0.000000     0.000000     0.250000     0.250000     0.250000
   40     1.000000    90.000000     0.000000    -1.000000     0.000000     0.250000     0.250000     0.250000
   41     1.000000   180.000000     0.707107     0.707107     0.000000     0.250000     0.250000     0.250000
   42     1.000000    90.000000     1.000000     0.000000     0.000000     0.250000     0.250000     0.250000
   43    -1.000000   120.000000     0.577350    -0.577350    -0.577350     0.250000     0.250000     0.250000
   44    -1.000000   180.000000     0.000000     1.000000     0.000000     0.250000     0.250000     0.250000
   45    -1.000000   120.000000     0.577350     0.577350    -0.577350     0.250000     0.250000     0.250000
   46     1.000000   180.000000     0.000000    -0.707107     0.707107     0.250000     0.250000     0.250000
   47     1.000000   180.000000     0.707107    -0.707107     0.000000     0.250000     0.250000     0.250000
   48     1.000000   180.000000     0.707107     0.000000    -0.707107     0.250000     0.250000     0.250000

 ----------------------------------------------------------------------------- 
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|      Your generating k-point grid is not commensurate to the symmetry       |
|      of the lattice.  This can cause   slow convergence with respect        |
|      to k-points for HF type calculations                                   |
|      suggested SOLUTIONS:                                                   |
|       ) if not already the case, use automatic k-point generation           |
|       ) shift your grid to Gamma (G) (e.g. required for hex or fcc lattice) |
|                                                                             |
 ----------------------------------------------------------------------------- 

 
 Subroutine IBZKPT_HF returns following result:
 ==============================================
 
 Found    866 k-points in 1st BZ
 the following    866 k-points will be used (e.g. in the exchange kernel)
 Following reciprocal coordinates:   # in IRBZ
  0.083333  0.083333  0.083333    0.00115741   1 t-inv F
  0.250000  0.083333  0.083333    0.00115741   2 t-inv F
  0.416667  0.083333  0.083333    0.00115741   3 t-inv F
 -0.416667  0.083333  0.083333    0.00115741   4 t-inv F
 -0.250000  0.083333  0.083333    0.00115741   5 t-inv F
 -0.083333  0.083333  0.083333    0.00115741   6 t-inv F
  0.250000  0.250000  0.083333    0.00115741   7 t-inv F
  0.416667  0.250000  0.083333    0.00115741   8 t-inv F
 -0.416667  0.250000  0.083333    0.00115741   9 t-inv F
 -0.250000  0.250000  0.083333    0.00115741  10 t-inv F
 -0.083333  0.250000  0.083333    0.00115741  11 t-inv F
  0.416667  0.416667  0.083333    0.00115741  12 t-inv F
 -0.416667  0.416667  0.083333    0.00115741  13 t-inv F
 -0.250000  0.416667  0.083333    0.00115741  14 t-inv F
 -0.083333  0.416667  0.083333    0.00115741  15 t-inv F
 -0.416667 -0.416667  0.083333    0.00115741  16 t-inv F
 -0.250000 -0.416667  0.083333    0.00115741  17 t-inv F
 -0.250000 -0.250000  0.083333    0.00115741  18 t-inv F
  0.250000  0.250000  0.250000    0.00115741  19 t-inv F
  0.416667  0.250000  0.250000    0.00115741  20 t-inv F
 -0.416667  0.250000  0.250000    0.00115741  21 t-inv F
 -0.250000  0.250000  0.250000    0.00115741  22 t-inv F
  0.416667  0.416667  0.250000    0.00115741  23 t-inv F
 -0.416667  0.416667  0.250000    0.00115741  24 t-inv F
 -0.250000  0.416667  0.250000    0.00115741  25 t-inv F
 -0.416667 -0.416667  0.250000    0.00115741  26 t-inv F
  0.416667  0.416667  0.416667    0.00115741  27 t-inv F
 -0.416667  0.416667  0.416667    0.00115741  28 t-inv F
  0.000000  0.000000  0.000000    0.00000000  29 t-inv F
  0.357143  0.000000  0.357143    0.00000000  30 t-inv F
 -0.083333  0.000000  0.000000    0.00115741   1 t-inv F
  0.000000  0.000000 -0.083333    0.00115741   1 t-inv F
  0.000000 -0.083333  0.000000    0.00115741   1 t-inv F
 -0.083333 -0.083333 -0.083333    0.00115741   1 t-inv F
  0.083333  0.000000  0.000000    0.00115741   1 t-inv F
  0.000000  0.000000  0.083333    0.00115741   1 t-inv F
  0.000000  0.083333  0.000000    0.00115741   1 t-inv F
  0.083333  0.250000  0.083333    0.00115741   2 t-inv F
  0.083333  0.083333  0.250000    0.00115741   2 t-inv F
 -0.083333  0.000000  0.166667    0.00115741   2 t-inv F
 -0.250000 -0.166667 -0.166667    0.00115741   2 t-inv F
 -0.083333  0.166667  0.000000    0.00115741   2 t-inv F
  0.000000  0.166667 -0.083333    0.00115741   2 t-inv F
  0.166667  0.000000 -0.083333    0.00115741   2 t-inv F
 -0.166667 -0.166667 -0.250000    0.00115741   2 t-inv F
 -0.166667 -0.250000 -0.166667    0.00115741   2 t-inv F
  0.000000 -0.083333  0.166667    0.00115741   2 t-inv F
  0.166667 -0.083333  0.000000    0.00115741   2 t-inv F
 -0.250000 -0.083333 -0.083333    0.00115741   2 t-inv F
 -0.083333 -0.250000 -0.083333    0.00115741   2 t-inv F
 -0.083333 -0.083333 -0.250000    0.00115741   2 t-inv F
  0.083333  0.000000 -0.166667    0.00115741   2 t-inv F
  0.250000  0.166667  0.166667    0.00115741   2 t-inv F
  0.083333 -0.166667  0.000000    0.00115741   2 t-inv F
  0.000000 -0.166667  0.083333    0.00115741   2 t-inv F
 -0.166667  0.000000  0.083333    0.00115741   2 t-inv F
  0.166667  0.166667  0.250000    0.00115741   2 t-inv F
  0.166667  0.250000  0.166667    0.00115741   2 t-inv F
  0.000000  0.083333 -0.166667    0.00115741   2 t-inv F
 -0.166667  0.083333  0.000000    0.00115741   2 t-inv F
  0.083333  0.416667  0.083333    0.00115741   3 t-inv F
  0.083333  0.083333  0.416667    0.00115741   3 t-inv F
 -0.083333  0.000000  0.333333    0.00115741   3 t-inv F
 -0.416667 -0.333333 -0.333333    0.00115741   3 t-inv F
 -0.083333  0.333333  0.000000    0.00115741   3 t-inv F
  0.000000  0.333333 -0.083333    0.00115741   3 t-inv F
  0.333333  0.000000 -0.083333    0.00115741   3 t-inv F
 -0.333333 -0.333333 -0.416667    0.00115741   3 t-inv F
 -0.333333 -0.416667 -0.333333    0.00115741   3 t-inv F
  0.000000 -0.083333  0.333333    0.00115741   3 t-inv F
  0.333333 -0.083333  0.000000    0.00115741   3 t-inv F
 -0.416667 -0.083333 -0.083333    0.00115741   3 t-inv F
 -0.083333 -0.416667 -0.083333    0.00115741   3 t-inv F
 -0.083333 -0.083333 -0.416667    0.00115741   3 t-inv F
  0.083333  0.000000 -0.333333    0.00115741   3 t-inv F
  0.416667  0.333333  0.333333    0.00115741   3 t-inv F
  0.083333 -0.333333  0.000000    0.00115741   3 t-inv F
  0.000000 -0.333333  0.083333    0.00115741   3 t-inv F
 -0.333333  0.000000  0.083333    0.00115741   3 t-inv F
  0.333333  0.333333  0.416667    0.00115741   3 t-inv F
  0.333333  0.416667  0.333333    0.00115741   3 t-inv F
  0.000000  0.083333 -0.333333    0.00115741   3 t-inv F
 -0.333333  0.083333  0.000000    0.00115741   3 t-inv F
  0.083333 -0.416667  0.083333    0.00115741   4 t-inv F
  0.083333  0.083333 -0.416667    0.00115741   4 t-inv F
 -0.083333  0.000000 -0.500000    0.00115741   4 t-inv F
  0.416667  0.500000  0.500000    0.00115741   4 t-inv F
 -0.083333 -0.500000  0.000000    0.00115741   4 t-inv F
  0.000000 -0.500000 -0.083333    0.00115741   4 t-inv F
 -0.500000  0.000000 -0.083333    0.00115741   4 t-inv F
  0.500000  0.500000  0.416667    0.00115741   4 t-inv F
  0.500000  0.416667  0.500000    0.00115741   4 t-inv F
  0.000000 -0.083333 -0.500000    0.00115741   4 t-inv F
 -0.500000 -0.083333  0.000000    0.00115741   4 t-inv F
  0.416667 -0.083333 -0.083333    0.00115741   4 t-inv F
 -0.083333  0.416667 -0.083333    0.00115741   4 t-inv F
 -0.083333 -0.083333  0.416667    0.00115741   4 t-inv F
  0.083333  0.000000  0.500000    0.00115741   4 t-inv F
 -0.416667 -0.500000 -0.500000    0.00115741   4 t-inv F
  0.083333  0.500000  0.000000    0.00115741   4 t-inv F
  0.000000  0.500000  0.083333    0.00115741   4 t-inv F
  0.500000  0.000000  0.083333    0.00115741   4 t-inv F
 -0.500000 -0.500000 -0.416667    0.00115741   4 t-inv F
 -0.500000 -0.416667 -0.500000    0.00115741   4 t-inv F
  0.000000  0.083333  0.500000    0.00115741   4 t-inv F
  0.500000  0.083333  0.000000    0.00115741   4 t-inv F
  0.083333 -0.250000  0.083333    0.00115741   5 t-inv F
  0.083333  0.083333 -0.250000    0.00115741   5 t-inv F
 -0.083333  0.000000 -0.333333    0.00115741   5 t-inv F
  0.250000  0.333333  0.333333    0.00115741   5 t-inv F
 -0.083333 -0.333333  0.000000    0.00115741   5 t-inv F
  0.000000 -0.333333 -0.083333    0.00115741   5 t-inv F
 -0.333333  0.000000 -0.083333    0.00115741   5 t-inv F
  0.333333  0.333333  0.250000    0.00115741   5 t-inv F
  0.333333  0.250000  0.333333    0.00115741   5 t-inv F
  0.000000 -0.083333 -0.333333    0.00115741   5 t-inv F
 -0.333333 -0.083333  0.000000    0.00115741   5 t-inv F
  0.250000 -0.083333 -0.083333    0.00115741   5 t-inv F
 -0.083333  0.250000 -0.083333    0.00115741   5 t-inv F
 -0.083333 -0.083333  0.250000    0.00115741   5 t-inv F
  0.083333  0.000000  0.333333    0.00115741   5 t-inv F
 -0.250000 -0.333333 -0.333333    0.00115741   5 t-inv F
  0.083333  0.333333  0.000000    0.00115741   5 t-inv F
  0.000000  0.333333  0.083333    0.00115741   5 t-inv F
  0.333333  0.000000  0.083333    0.00115741   5 t-inv F
 -0.333333 -0.333333 -0.250000    0.00115741   5 t-inv F
 -0.333333 -0.250000 -0.333333    0.00115741   5 t-inv F
  0.000000  0.083333  0.333333    0.00115741   5 t-inv F
  0.333333  0.083333  0.000000    0.00115741   5 t-inv F
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 -0.250000  0.000000 -0.500000    0.00115741  22 t-inv F
  0.250000  0.500000  0.500000    0.00115741  22 t-inv F
 -0.250000 -0.500000  0.000000    0.00115741  22 t-inv F
  0.000000 -0.500000 -0.250000    0.00115741  22 t-inv F
 -0.500000  0.000000 -0.250000    0.00115741  22 t-inv F
  0.500000  0.500000  0.250000    0.00115741  22 t-inv F
  0.500000  0.250000  0.500000    0.00115741  22 t-inv F
  0.000000 -0.250000 -0.500000    0.00115741  22 t-inv F
 -0.500000 -0.250000  0.000000    0.00115741  22 t-inv F
  0.250000 -0.250000 -0.250000    0.00115741  22 t-inv F
 -0.250000  0.250000 -0.250000    0.00115741  22 t-inv F
 -0.250000 -0.250000  0.250000    0.00115741  22 t-inv F
  0.250000  0.000000  0.500000    0.00115741  22 t-inv F
 -0.250000 -0.500000 -0.500000    0.00115741  22 t-inv F
  0.250000  0.500000  0.000000    0.00115741  22 t-inv F
  0.000000  0.500000  0.250000    0.00115741  22 t-inv F
  0.500000  0.000000  0.250000    0.00115741  22 t-inv F
 -0.500000 -0.500000 -0.250000    0.00115741  22 t-inv F
 -0.500000 -0.250000 -0.500000    0.00115741  22 t-inv F
  0.000000  0.250000  0.500000    0.00115741  22 t-inv F
  0.500000  0.250000  0.000000    0.00115741  22 t-inv F
  0.250000  0.416667  0.416667    0.00115741  23 t-inv F
  0.416667  0.250000  0.416667    0.00115741  23 t-inv F
 -0.416667 -0.166667  0.000000    0.00115741  23 t-inv F
 -0.416667  0.000000 -0.166667    0.00115741  23 t-inv F
 -0.250000  0.166667  0.166667    0.00115741  23 t-inv F
  0.166667  0.166667 -0.250000    0.00115741  23 t-inv F
  0.000000 -0.166667 -0.416667    0.00115741  23 t-inv F
 -0.166667  0.000000 -0.416667    0.00115741  23 t-inv F
 -0.166667 -0.416667  0.000000    0.00115741  23 t-inv F
  0.166667 -0.250000  0.166667    0.00115741  23 t-inv F
  0.000000 -0.416667 -0.166667    0.00115741  23 t-inv F
 -0.416667 -0.416667 -0.250000    0.00115741  23 t-inv F
 -0.250000 -0.416667 -0.416667    0.00115741  23 t-inv F
 -0.416667 -0.250000 -0.416667    0.00115741  23 t-inv F
  0.416667  0.166667  0.000000    0.00115741  23 t-inv F
  0.416667  0.000000  0.166667    0.00115741  23 t-inv F
  0.250000 -0.166667 -0.166667    0.00115741  23 t-inv F
 -0.166667 -0.166667  0.250000    0.00115741  23 t-inv F
  0.000000  0.166667  0.416667    0.00115741  23 t-inv F
  0.166667  0.000000  0.416667    0.00115741  23 t-inv F
  0.166667  0.416667  0.000000    0.00115741  23 t-inv F
 -0.166667  0.250000 -0.166667    0.00115741  23 t-inv F
  0.000000  0.416667  0.166667    0.00115741  23 t-inv F
  0.250000 -0.416667  0.416667    0.00115741  24 t-inv F
  0.416667  0.250000 -0.416667    0.00115741  24 t-inv F
 -0.416667 -0.166667 -0.833333    0.00115741  24 t-inv F
  0.416667  0.833333  0.666667    0.00115741  24 t-inv F
 -0.250000 -0.666667  0.166667    0.00115741  24 t-inv F
  0.166667 -0.666667 -0.250000    0.00115741  24 t-inv F
 -0.833333 -0.166667 -0.416667    0.00115741  24 t-inv F
  0.666667  0.833333  0.416667    0.00115741  24 t-inv F
  0.666667  0.416667  0.833333    0.00115741  24 t-inv F
  0.166667 -0.250000 -0.666667    0.00115741  24 t-inv F
 -0.833333 -0.416667 -0.166667    0.00115741  24 t-inv F
 -0.250000  0.166667 -0.666667    0.00115741  24 t-inv F
 -0.416667 -0.833333 -0.166667    0.00115741  24 t-inv F
  0.416667  0.666667  0.833333    0.00115741  24 t-inv F
  0.833333  0.666667  0.416667    0.00115741  24 t-inv F
 -0.666667  0.166667 -0.250000    0.00115741  24 t-inv F
 -0.166667 -0.833333 -0.416667    0.00115741  24 t-inv F
 -0.666667 -0.250000  0.166667    0.00115741  24 t-inv F
 -0.166667 -0.416667 -0.833333    0.00115741  24 t-inv F
  0.833333  0.416667  0.666667    0.00115741  24 t-inv F
 -0.416667  0.250000  0.416667    0.00115741  24 t-inv F
  0.416667 -0.416667  0.250000    0.00115741  24 t-inv F
  0.250000  0.416667 -0.416667    0.00115741  24 t-inv F
  0.416667 -0.416667 -0.250000    0.00115741  24 t-inv F
 -0.250000  0.416667 -0.416667    0.00115741  24 t-inv F
 -0.416667 -0.250000  0.416667    0.00115741  24 t-inv F
  0.416667  0.166667  0.833333    0.00115741  24 t-inv F
 -0.416667 -0.833333 -0.666667    0.00115741  24 t-inv F
  0.250000  0.666667 -0.166667    0.00115741  24 t-inv F
 -0.166667  0.666667  0.250000    0.00115741  24 t-inv F
  0.833333  0.166667  0.416667    0.00115741  24 t-inv F
 -0.666667 -0.833333 -0.416667    0.00115741  24 t-inv F
 -0.666667 -0.416667 -0.833333    0.00115741  24 t-inv F
 -0.166667  0.250000  0.666667    0.00115741  24 t-inv F
  0.833333  0.416667  0.166667    0.00115741  24 t-inv F
  0.250000 -0.166667  0.666667    0.00115741  24 t-inv F
  0.416667  0.833333  0.166667    0.00115741  24 t-inv F
 -0.416667 -0.666667 -0.833333    0.00115741  24 t-inv F
 -0.833333 -0.666667 -0.416667    0.00115741  24 t-inv F
  0.666667 -0.166667  0.250000    0.00115741  24 t-inv F
  0.166667  0.833333  0.416667    0.00115741  24 t-inv F
  0.666667  0.250000 -0.166667    0.00115741  24 t-inv F
  0.166667  0.416667  0.833333    0.00115741  24 t-inv F
 -0.833333 -0.416667 -0.666667    0.00115741  24 t-inv F
  0.416667 -0.250000 -0.416667    0.00115741  24 t-inv F
 -0.416667  0.416667 -0.250000    0.00115741  24 t-inv F
 -0.250000 -0.416667  0.416667    0.00115741  24 t-inv F
  0.250000 -0.250000  0.416667    0.00115741  25 t-inv F
  0.416667  0.250000 -0.250000    0.00115741  25 t-inv F
 -0.416667 -0.166667 -0.666667    0.00115741  25 t-inv F
  0.250000  0.666667  0.500000    0.00115741  25 t-inv F
 -0.250000 -0.500000  0.166667    0.00115741  25 t-inv F
  0.166667 -0.500000 -0.250000    0.00115741  25 t-inv F
 -0.666667 -0.166667 -0.416667    0.00115741  25 t-inv F
  0.500000  0.666667  0.250000    0.00115741  25 t-inv F
  0.500000  0.250000  0.666667    0.00115741  25 t-inv F
  0.166667 -0.250000 -0.500000    0.00115741  25 t-inv F
 -0.666667 -0.416667 -0.166667    0.00115741  25 t-inv F
 -0.250000  0.166667 -0.500000    0.00115741  25 t-inv F
 -0.416667 -0.666667 -0.166667    0.00115741  25 t-inv F
  0.250000  0.500000  0.666667    0.00115741  25 t-inv F
  0.666667  0.500000  0.250000    0.00115741  25 t-inv F
 -0.500000  0.166667 -0.250000    0.00115741  25 t-inv F
 -0.166667 -0.666667 -0.416667    0.00115741  25 t-inv F
 -0.500000 -0.250000  0.166667    0.00115741  25 t-inv F
 -0.166667 -0.416667 -0.666667    0.00115741  25 t-inv F
  0.666667  0.250000  0.500000    0.00115741  25 t-inv F
 -0.250000  0.250000  0.416667    0.00115741  25 t-inv F
  0.416667 -0.250000  0.250000    0.00115741  25 t-inv F
  0.250000  0.416667 -0.250000    0.00115741  25 t-inv F
  0.250000 -0.416667 -0.250000    0.00115741  25 t-inv F
 -0.250000  0.250000 -0.416667    0.00115741  25 t-inv F
 -0.416667 -0.250000  0.250000    0.00115741  25 t-inv F
  0.416667  0.166667  0.666667    0.00115741  25 t-inv F
 -0.250000 -0.666667 -0.500000    0.00115741  25 t-inv F
  0.250000  0.500000 -0.166667    0.00115741  25 t-inv F
 -0.166667  0.500000  0.250000    0.00115741  25 t-inv F
  0.666667  0.166667  0.416667    0.00115741  25 t-inv F
 -0.500000 -0.666667 -0.250000    0.00115741  25 t-inv F
 -0.500000 -0.250000 -0.666667    0.00115741  25 t-inv F
 -0.166667  0.250000  0.500000    0.00115741  25 t-inv F
  0.666667  0.416667  0.166667    0.00115741  25 t-inv F
  0.250000 -0.166667  0.500000    0.00115741  25 t-inv F
  0.416667  0.666667  0.166667    0.00115741  25 t-inv F
 -0.250000 -0.500000 -0.666667    0.00115741  25 t-inv F
 -0.666667 -0.500000 -0.250000    0.00115741  25 t-inv F
  0.500000 -0.166667  0.250000    0.00115741  25 t-inv F
  0.166667  0.666667  0.416667    0.00115741  25 t-inv F
  0.500000  0.250000 -0.166667    0.00115741  25 t-inv F
  0.166667  0.416667  0.666667    0.00115741  25 t-inv F
 -0.666667 -0.250000 -0.500000    0.00115741  25 t-inv F
  0.250000 -0.250000 -0.416667    0.00115741  25 t-inv F
 -0.416667  0.250000 -0.250000    0.00115741  25 t-inv F
 -0.250000 -0.416667  0.250000    0.00115741  25 t-inv F
  0.250000 -0.416667 -0.416667    0.00115741  26 t-inv F
 -0.416667  0.250000 -0.416667    0.00115741  26 t-inv F
  0.416667  0.666667  0.000000    0.00115741  26 t-inv F
  0.416667  0.000000  0.666667    0.00115741  26 t-inv F
 -0.250000 -0.666667 -0.666667    0.00115741  26 t-inv F
 -0.666667 -0.666667 -0.250000    0.00115741  26 t-inv F
  0.000000  0.666667  0.416667    0.00115741  26 t-inv F
  0.666667  0.000000  0.416667    0.00115741  26 t-inv F
  0.666667  0.416667  0.000000    0.00115741  26 t-inv F
 -0.666667 -0.250000 -0.666667    0.00115741  26 t-inv F
  0.000000  0.416667  0.666667    0.00115741  26 t-inv F
  0.416667  0.416667 -0.250000    0.00115741  26 t-inv F
 -0.250000  0.416667  0.416667    0.00115741  26 t-inv F
  0.416667 -0.250000  0.416667    0.00115741  26 t-inv F
 -0.416667 -0.666667  0.000000    0.00115741  26 t-inv F
 -0.416667  0.000000 -0.666667    0.00115741  26 t-inv F
  0.250000  0.666667  0.666667    0.00115741  26 t-inv F
  0.666667  0.666667  0.250000    0.00115741  26 t-inv F
  0.000000 -0.666667 -0.416667    0.00115741  26 t-inv F
 -0.666667  0.000000 -0.416667    0.00115741  26 t-inv F
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  0.666667  0.250000  0.666667    0.00115741  26 t-inv F
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 -0.416667  0.000000  0.000000    0.00115741  27 t-inv F
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 -0.416667 -0.416667 -0.416667    0.00115741  27 t-inv F
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  0.416667 -0.416667  0.416667    0.00115741  28 t-inv F
  0.416667  0.416667 -0.416667    0.00115741  28 t-inv F
 -0.416667  0.000000 -0.833333    0.00115741  28 t-inv F
  0.416667  0.833333  0.833333    0.00115741  28 t-inv F
 -0.416667 -0.833333  0.000000    0.00115741  28 t-inv F
  0.000000 -0.833333 -0.416667    0.00115741  28 t-inv F
 -0.833333  0.000000 -0.416667    0.00115741  28 t-inv F
  0.833333  0.833333  0.416667    0.00115741  28 t-inv F
  0.833333  0.416667  0.833333    0.00115741  28 t-inv F
  0.000000 -0.416667 -0.833333    0.00115741  28 t-inv F
 -0.833333 -0.416667  0.000000    0.00115741  28 t-inv F
  0.416667 -0.416667 -0.416667    0.00115741  28 t-inv F
 -0.416667  0.416667 -0.416667    0.00115741  28 t-inv F
 -0.416667 -0.416667  0.416667    0.00115741  28 t-inv F
  0.416667  0.000000  0.833333    0.00115741  28 t-inv F
 -0.416667 -0.833333 -0.833333    0.00115741  28 t-inv F
  0.416667  0.833333  0.000000    0.00115741  28 t-inv F
  0.000000  0.833333  0.416667    0.00115741  28 t-inv F
  0.833333  0.000000  0.416667    0.00115741  28 t-inv F
 -0.833333 -0.833333 -0.416667    0.00115741  28 t-inv F
 -0.833333 -0.416667 -0.833333    0.00115741  28 t-inv F
  0.000000  0.416667  0.833333    0.00115741  28 t-inv F
  0.833333  0.416667  0.000000    0.00115741  28 t-inv F


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




 Dimension of arrays:
   k-points           NKPTS =     30   k-points in BZ     NKDIM =    866   number of bands    NBANDS=      8
   number of dos      NEDOS =    301   number of ions     NIONS =      2
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =   4096
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   4477
   dimension x,y,z NGX =    16 NGY =   16 NGZ =   16
   dimension x,y,z NGXF=    32 NGYF=   32 NGZF=   32
   support grid    NGXF=    32 NGYF=   32 NGZF=   32
   ions per type =               2
 NGX,Y,Z   is equivalent  to a cutoff of  10.56, 10.56, 10.56 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  21.12, 21.12, 21.12 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    16 NGY =   16 NGZ =   16
 SYSTEM =  Diamond                                 
 POSCAR =  cif to poscar ['C']                     

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    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  =  400.0 eV  29.40 Ry    5.42 a.u.   4.11  4.11  4.11*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =     24;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-04   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
 Ionic relaxation
   EDIFFG = -.2E-01   stopping-criterion for IOM
   NSW    =      1    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      3    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      1    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=  -0.145E-27a.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 =  12.01
  Ionic Valenz
   ZVAL   =   4.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =       8.0000    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  =   0.05  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     53    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 = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.31E-06  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =       5.65        38.13
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.459091  2.757282 28.966075  2.128946
  Thomas-Fermi vector in A             =   2.575699
 
 Write flags
   LWAVE  =      F    write WAVECAR
   LCHARG =      F    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     =    --    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   EXXOEP  =     0    0=HF, 1=EXX-LHF (local Hartree Fock) 2=EXX OEP
   LHFCALC =     T    Hartree Fock is set to
   LSYMGRAD=     F    symmetrize gradient (conserves proper symmetry)
   PRECFOCK=fast      Normal, Fast or Accurate (Low or Medium for compatibility)
   LRHFCALC=     F    long range Hartree Fock
   LRSCOR  =     F    long range correlation only (use DFT for short range part)
   LTHOMAS =     F    Thomas Fermi screening in HF
   LMODELHF=     F    short range full HF, long range fraction AEXX
   ENCUT4O =  -1.0   cutoff for four orbital integrals eV
   LMAXFOCK=     4    L truncation for augmentation on plane wave grid
   LMAXFOCKAE=  -1    L truncation for all-electron charge restoration on plane wave grid
   NMAXFOCKAE=   1    number of basis functions for all-electron charge restoration
   LFOCKAEDFT=     F  apply the AE augmentation even for DFT
   NKREDX  =     1    reduce k-point grid by
   NKREDY  =     1    reduce k-point grid by
   NKREDZ  =     1    reduce k-point grid by
   SHIFTRED=     F    shift reduced grid of Gamma
   HFKIDENT=     F    idential grid for each k-point
   ODDONLY =     F    use only odd q-grid points
   EVENONLY=     F    use only even q-grid points
   HFALPHA =   -1.0000 decay constant for conv. correction
   MCALPHA =    0.0000 extent of test-charge in conv. correction in multipole expansion
   AEXX    =    0.2500 exact exchange contribution
   HFSCREEN=    0.2000 screening length (either q_TF or 0.3 A-1)
   HFSCREENC=   0.2000 screening length for correlation (either q_TF or 0.3 A-1)
   HFRCUT  =    0.0000 spherical cutoff for potential kernel
   ALDAX   =    0.7500 LDA exchange part
   AGGAX   =    0.7500 GGA exchange part
   ALDAC   =    1.0000 LDA correlation
   AGGAC   =    1.0000 GGA correlation
   NBANDSGWLOW=     1    first orbital included in HF term
   ENCUTFOCK=  -1.0 apply spherical cutoff to Coloumb kernel
 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



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


 conjugate gradient relaxation of ions
   using selective dynamics as specified on POSCAR
 charge density and potential will be updated during run
 non-spin polarized calculation
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 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            4
 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  =   0.05


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


  energy-cutoff  :      400.00
  volume of cell :       11.30
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  1.781062352  1.781062352    -0.280731328  0.280731328  0.280731328
     1.781062352  0.000000000  1.781062352     0.280731328 -0.280731328  0.280731328
     1.781062352  1.781062352  0.000000000     0.280731328  0.280731328 -0.280731328

  length of vectors
     2.518802534  2.518802534  2.518802534     0.486240924  0.486240924  0.486240924


 
 k-points in units of 2pi/SCALE and weight: Automatically generated mesh            
   0.02339428  0.02339428  0.02339428       0.009
  -0.02339428  0.07018283  0.07018283       0.028
  -0.07018283  0.11697139  0.11697139       0.028
   0.16375994 -0.11697139 -0.11697139       0.028
   0.11697139 -0.07018283 -0.07018283       0.028
   0.07018283 -0.02339428 -0.02339428       0.028
   0.02339428  0.02339428  0.11697139       0.028
  -0.02339428  0.07018283  0.16375994       0.056
   0.21054850 -0.16375994 -0.07018283       0.056
   0.16375994 -0.11697139 -0.02339428       0.056
   0.11697139 -0.07018283  0.02339428       0.056
   0.02339428  0.02339428  0.21054850       0.028
   0.25733705 -0.21054850 -0.02339428       0.056
   0.21054850 -0.16375994  0.02339428       0.056
   0.16375994 -0.11697139  0.07018283       0.056
   0.02339428  0.02339428 -0.25733705       0.028
  -0.02339428  0.07018283 -0.21054850       0.056
   0.02339428  0.02339428 -0.16375994       0.028
   0.07018283  0.07018283  0.07018283       0.009
   0.02339428  0.11697139  0.11697139       0.028
   0.25733705 -0.11697139 -0.11697139       0.028
   0.21054850 -0.07018283 -0.07018283       0.028
   0.07018283  0.07018283  0.16375994       0.028
   0.30412561 -0.16375994 -0.07018283       0.056
   0.25733705 -0.11697139 -0.02339428       0.056
   0.07018283  0.07018283 -0.30412561       0.028
   0.11697139  0.11697139  0.11697139       0.009
   0.35091416 -0.11697139 -0.11697139       0.028
   0.00000000  0.00000000  0.00000000       0.000
   0.00000000  0.20052240  0.00000000       0.000
 
 k-points in reciprocal lattice and weights: Automatically generated mesh            
   0.08333333  0.08333333  0.08333333       0.009
   0.25000000  0.08333333  0.08333333       0.028
   0.41666667  0.08333333  0.08333333       0.028
  -0.41666667  0.08333333  0.08333333       0.028
  -0.25000000  0.08333333  0.08333333       0.028
  -0.08333333  0.08333333  0.08333333       0.028
   0.25000000  0.25000000  0.08333333       0.028
   0.41666667  0.25000000  0.08333333       0.056
  -0.41666667  0.25000000  0.08333333       0.056
  -0.25000000  0.25000000  0.08333333       0.056
  -0.08333333  0.25000000  0.08333333       0.056
   0.41666667  0.41666667  0.08333333       0.028
  -0.41666667  0.41666667  0.08333333       0.056
  -0.25000000  0.41666667  0.08333333       0.056
  -0.08333333  0.41666667  0.08333333       0.056
  -0.41666667 -0.41666667  0.08333333       0.028
  -0.25000000 -0.41666667  0.08333333       0.056
  -0.25000000 -0.25000000  0.08333333       0.028
   0.25000000  0.25000000  0.25000000       0.009
   0.41666667  0.25000000  0.25000000       0.028
  -0.41666667  0.25000000  0.25000000       0.028
  -0.25000000  0.25000000  0.25000000       0.028
   0.41666667  0.41666667  0.25000000       0.028
  -0.41666667  0.41666667  0.25000000       0.056
  -0.25000000  0.41666667  0.25000000       0.056
  -0.41666667 -0.41666667  0.25000000       0.028
   0.41666667  0.41666667  0.41666667       0.009
  -0.41666667  0.41666667  0.41666667       0.028
   0.00000000  0.00000000  0.00000000       0.000
   0.35714290  0.00000000  0.35714290       0.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.00000000
   0.25000000  0.25000000  0.25000000
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   0.89053118  0.89053118  0.89053118
 


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


 k-point  1 :   0.0833 0.0833 0.0833  plane waves:     187
 k-point  2 :   0.2500 0.0833 0.0833  plane waves:     200
 k-point  3 :   0.4167 0.0833 0.0833  plane waves:     208
 k-point  4 :  -0.4167 0.0833 0.0833  plane waves:     208
 k-point  5 :  -0.2500 0.0833 0.0833  plane waves:     204
 k-point  6 :  -0.0833 0.0833 0.0833  plane waves:     199
 k-point  7 :   0.2500 0.2500 0.0833  plane waves:     203
 k-point  8 :   0.4167 0.2500 0.0833  plane waves:     208
 k-point  9 :  -0.4167 0.2500 0.0833  plane waves:     205
 k-point 10 :  -0.2500 0.2500 0.0833  plane waves:     205
 k-point 11 :  -0.0833 0.2500 0.0833  plane waves:     205
 k-point 12 :   0.4167 0.4167 0.0833  plane waves:     208
 k-point 13 :  -0.4167 0.4167 0.0833  plane waves:     208
 k-point 14 :  -0.2500 0.4167 0.0833  plane waves:     206
 k-point 15 :  -0.0833 0.4167 0.0833  plane waves:     206
 k-point 16 :  -0.4167-0.4167 0.0833  plane waves:     209
 k-point 17 :  -0.2500-0.4167 0.0833  plane waves:     205
 k-point 18 :  -0.2500-0.2500 0.0833  plane waves:     209
 k-point 19 :   0.2500 0.2500 0.2500  plane waves:     205
 k-point 20 :   0.4167 0.2500 0.2500  plane waves:     206
 k-point 21 :  -0.4167 0.2500 0.2500  plane waves:     206
 k-point 22 :  -0.2500 0.2500 0.2500  plane waves:     211
 k-point 23 :   0.4167 0.4167 0.2500  plane waves:     204
 k-point 24 :  -0.4167 0.4167 0.2500  plane waves:     207
 k-point 25 :  -0.2500 0.4167 0.2500  plane waves:     206
 k-point 26 :  -0.4167-0.4167 0.2500  plane waves:     208
 k-point 27 :   0.4167 0.4167 0.4167  plane waves:     204
 k-point 28 :  -0.4167 0.4167 0.4167  plane waves:     208
 k-point 29 :   0.0000 0.0000 0.0000  plane waves:     181
 k-point 30 :   0.3571 0.0000 0.3571  plane waves:     206

 maximum and minimum number of plane-waves per node :        27       15

 maximum number of plane-waves:       211
 maximum index in each direction: 
   IXMAX=    4   IYMAX=    4   IZMAX=    4
   IXMIN=   -4   IYMIN=   -4   IZMIN=   -4

 WARNING: aliasing errors must be expected set NGX to  18 to avoid them
 WARNING: aliasing errors must be expected set NGY to  18 to avoid them
 WARNING: aliasing errors must be expected set NGZ to  18 to avoid them
 aliasing errors are usually negligible using standard VASP settings
 and one can safely disregard these warnings

 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)


 FFT grid for exact exchange (Hartree Fock) 
  NGX = 10; NGY = 10; NGZ = 10

 
 Radii for the augmentation spheres in the non-local exchange
 for species   1 augmentation radius   0.944 (default was   0.699)
       energy cutoff for augmentation   1600.0

 real space projection operators:
  total allocation   :         43.52 KBytes
  max/ min on nodes  :          6.40          2.25

 Maximum index for augmentation-charges in exchange           55
  SETUP_FOCK is finished

 total amount of memory used by VASP on root node    31101. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :        206. kBytes
   fftplans  :         93. kBytes
   grid      :        123. kBytes
   one-center:          3. kBytes
   HF        :          4. kBytes
   nonlr-proj:         18. kBytes
   wavefun   :        654. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX =  9   NGY =  9   NGZ =  9
  (NGX  = 32   NGY  = 32   NGZ  = 32)
  gives a total of    729 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron       8.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          283 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.790
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0020: real time    0.0017


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


    POTLOK:  cpu time    0.0060: real time    0.0068
    SETDIJ:  cpu time    0.0850: real time    0.0849
    TRIAL :  cpu time    0.0440: real time    0.0441
    CORREC:  cpu time    0.0010: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.1360: real time    0.1391

 eigenvalue-minimisations  :   720
 total energy-change (2. order) : 0.1664687E+03  (-0.1575786E+04)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.07922520
  Ewald energy   TEWEN  =      -348.41563486
  -Hartree energ DENC   =       -17.52827805
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        21.07244765
  PAW double counting   =       221.88759051     -222.63476854
  entropy T*S    EENTRO =        -0.00156719
  eigenvalues    EBANDS =       192.24925341
  atomic energy  EATOM  =       290.76047869
  ---------------------------------------------------
  free energy    TOTEN  =       166.46874682 eV

  energy without entropy =      166.47031401  energy(sigma->0) =      166.46953042
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    TRIAL :  cpu time    0.0580: real time    0.0583
    CORREC:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0590: real time    0.0631

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.1597534E+03  (-0.1584779E+03)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.07922520
  Ewald energy   TEWEN  =      -348.41563486
  -Hartree energ DENC   =       -17.52827805
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        21.07244765
  PAW double counting   =       221.88759051     -222.63476854
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        32.49432461
  atomic energy  EATOM  =       290.76047869
  ---------------------------------------------------
  free energy    TOTEN  =         6.71538521 eV

  energy without entropy =        6.71538521  energy(sigma->0) =        6.71538521
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    TRIAL :  cpu time    0.0570: real time    0.0576
    CORREC:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0570: real time    0.0622

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.9749703E+01  (-0.9749703E+01)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.07922520
  Ewald energy   TEWEN  =      -348.41563486
  -Hartree energ DENC   =       -17.52827805
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        21.07244765
  PAW double counting   =       221.88759051     -222.63476854
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        22.74462131
  atomic energy  EATOM  =       290.76047869
  ---------------------------------------------------
  free energy    TOTEN  =        -3.03431809 eV

  energy without entropy =       -3.03431809  energy(sigma->0) =       -3.03431809
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    TRIAL :  cpu time    0.0470: real time    0.0488
    CORREC:  cpu time    0.0010: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0480: real time    0.0534

 eigenvalue-minimisations  :   824
 total energy-change (2. order) :-0.3217051E+00  (-0.3217051E+00)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.07922520
  Ewald energy   TEWEN  =      -348.41563486
  -Hartree energ DENC   =       -17.52827805
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        21.07244765
  PAW double counting   =       221.88759051     -222.63476854
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        22.42291620
  atomic energy  EATOM  =       290.76047869
  ---------------------------------------------------
  free energy    TOTEN  =        -3.35602320 eV

  energy without entropy =       -3.35602320  energy(sigma->0) =       -3.35602320
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    TRIAL :  cpu time    0.0570: real time    0.0582
    CORREC:  cpu time    0.0010: real time    0.0001
    CHARGE:  cpu time    0.0040: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    0.0630: real time    0.0675

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.1438050E-01  (-0.1438050E-01)
 number of electron       7.9999996 magnetization 
 augmentation part        0.1933765 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.07922520
  Ewald energy   TEWEN  =      -348.41563486
  -Hartree energ DENC   =       -17.52827805
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        21.07244765
  PAW double counting   =       221.88759051     -222.63476854
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        22.40853570
  atomic energy  EATOM  =       290.76047869
  ---------------------------------------------------
  free energy    TOTEN  =        -3.37040370 eV

  energy without entropy =       -3.37040370  energy(sigma->0) =       -3.37040370
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0060: real time    0.0065
    SETDIJ:  cpu time    0.0820: real time    0.0814
    TRIAL :  cpu time   11.6352: real time   11.6415
    CORREC:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0050: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time   11.7302: real time   11.7386

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1767899E+02  (-0.5062891E-01)
 number of electron       7.9999996 magnetization 
 augmentation part        0.1905135 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.07922520
  Ewald energy   TEWEN  =      -348.41563486
  -Hartree energ DENC   =       -26.92602495
  -exchange      EXHF   =        18.42545958
  -V(xc)+E(xc)   XCENC  =        21.75133161
  PAW double counting   =       837.57064826     -838.46898334
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -4.82589078
  atomic energy  EATOM  =       290.76047869
  ---------------------------------------------------
  free energy    TOTEN  =       -21.04939060 eV

  energy without entropy =      -21.04939060  energy(sigma->0) =      -21.04939060
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0070: real time    0.0065
    SETDIJ:  cpu time    0.0810: real time    0.0811
    TRIAL :  cpu time   11.7532: real time   11.7591
    CORREC:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0050: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time   11.8462: real time   11.8562

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3812801E-01  (-0.2455127E-01)
 number of electron       7.9999996 magnetization 
 augmentation part        0.1876603 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.07922520
  Ewald energy   TEWEN  =      -348.41563486
  -Hartree energ DENC   =       -26.38076498
  -exchange      EXHF   =        18.39956816
  -V(xc)+E(xc)   XCENC  =        21.71456511
  PAW double counting   =       852.42341050     -853.30072342
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -5.36764301
  atomic energy  EATOM  =       290.76047869
  ---------------------------------------------------
  free energy    TOTEN  =       -21.08751861 eV

  energy without entropy =      -21.08751861  energy(sigma->0) =      -21.08751861
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0070: real time    0.0071
    SETDIJ:  cpu time    0.0800: real time    0.0807
    TRIAL :  cpu time   11.7502: real time   11.7612
    CORREC:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0040: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time   11.8422: real time   11.8593

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1453861E-01  (-0.3649119E-02)
 number of electron       7.9999996 magnetization 
 augmentation part        0.1860559 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.07922520
  Ewald energy   TEWEN  =      -348.41563486
  -Hartree energ DENC   =       -25.94470472
  -exchange      EXHF   =        18.38339615
  -V(xc)+E(xc)   XCENC  =        21.68541417
  PAW double counting   =       866.39523892     -867.25260824
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -5.79286252
  atomic energy  EATOM  =       290.76047869
  ---------------------------------------------------
  free energy    TOTEN  =       -21.10205722 eV

  energy without entropy =      -21.10205722  energy(sigma->0) =      -21.10205722
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(   9)  ---------------------------------------


    POTLOK:  cpu time    0.0080: real time    0.0079
    SETDIJ:  cpu time    0.0830: real time    0.0833
    TRIAL :  cpu time   11.7512: real time   11.7577
    CORREC:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0040: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time   11.8462: real time   11.8602

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1409642E-02  (-0.9475969E-03)
 number of electron       7.9999996 magnetization 
 augmentation part        0.1854959 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.07922520
  Ewald energy   TEWEN  =      -348.41563486
  -Hartree energ DENC   =       -25.81932473
  -exchange      EXHF   =        18.38508716
  -V(xc)+E(xc)   XCENC  =        21.67742244
  PAW double counting   =       872.53580172     -873.38328573
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -5.92323676
  atomic energy  EATOM  =       290.76047869
  ---------------------------------------------------
  free energy    TOTEN  =       -21.10346686 eV

  energy without entropy =      -21.10346686  energy(sigma->0) =      -21.10346686
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(  10)  ---------------------------------------


    POTLOK:  cpu time    0.0070: real time    0.0065
    SETDIJ:  cpu time    0.0810: real time    0.0812
    TRIAL :  cpu time   11.7442: real time   11.7496
    CORREC:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0040: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time   11.8392: real time   11.8466

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5276295E-03  (-0.7577709E-03)
 number of electron       7.9999996 magnetization 
 augmentation part        0.1854618 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.07922520
  Ewald energy   TEWEN  =      -348.41563486
  -Hartree energ DENC   =       -25.86821018
  -exchange      EXHF   =        18.39409491
  -V(xc)+E(xc)   XCENC  =        21.68113321
  PAW double counting   =       872.98109346     -873.82603439
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -5.89014053
  atomic energy  EATOM  =       290.76047869
  ---------------------------------------------------
  free energy    TOTEN  =       -21.10399449 eV

  energy without entropy =      -21.10399449  energy(sigma->0) =      -21.10399449
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(  11)  ---------------------------------------


    POTLOK:  cpu time    0.0070: real time    0.0065
    SETDIJ:  cpu time    0.0800: real time    0.0805
    TRIAL :  cpu time   11.7482: real time   11.7541
    CORREC:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0040: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time   11.8402: real time   11.8511

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5297520E-03  (-0.3949648E-03)
 number of electron       7.9999996 magnetization 
 augmentation part        0.1855908 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.07922520
  Ewald energy   TEWEN  =      -348.41563486
  -Hartree energ DENC   =       -25.94999726
  -exchange      EXHF   =        18.40187993
  -V(xc)+E(xc)   XCENC  =        21.68689543
  PAW double counting   =       871.35648087     -872.20216280
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -5.82168943
  atomic energy  EATOM  =       290.76047869
  ---------------------------------------------------
  free energy    TOTEN  =       -21.10452424 eV

  energy without entropy =      -21.10452424  energy(sigma->0) =      -21.10452424
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(  12)  ---------------------------------------


    POTLOK:  cpu time    0.0060: real time    0.0065
    SETDIJ:  cpu time    0.0820: real time    0.0823
    TRIAL :  cpu time   11.7472: real time   11.7530
    CORREC:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0050: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time   11.8412: real time   11.8509

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2787334E-03  (-0.1721817E-03)
 number of electron       7.9999996 magnetization 
 augmentation part        0.1857325 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.07922520
  Ewald energy   TEWEN  =      -348.41563486
  -Hartree energ DENC   =       -26.00521996
  -exchange      EXHF   =        18.40594461
  -V(xc)+E(xc)   XCENC  =        21.69071672
  PAW double counting   =       869.57277403     -870.41988942
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -5.77319798
  atomic energy  EATOM  =       290.76047869
  ---------------------------------------------------
  free energy    TOTEN  =       -21.10480298 eV

  energy without entropy =      -21.10480298  energy(sigma->0) =      -21.10480298
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(  13)  ---------------------------------------


    POTLOK:  cpu time    0.0060: real time    0.0065
    SETDIJ:  cpu time    0.0810: real time    0.0813
    TRIAL :  cpu time   11.7522: real time   11.7580
    CORREC:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0050: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time   11.8442: real time   11.8549

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1210926E-03  (-0.7094211E-04)
 number of electron       7.9999996 magnetization 
 augmentation part        0.1858461 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.07922520
  Ewald energy   TEWEN  =      -348.41563486
  -Hartree energ DENC   =       -26.02826747
  -exchange      EXHF   =        18.40705043
  -V(xc)+E(xc)   XCENC  =        21.69228258
  PAW double counting   =       868.37052256     -869.21878612
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -5.75179508
  atomic energy  EATOM  =       290.76047869
  ---------------------------------------------------
  free energy    TOTEN  =       -21.10492407 eV

  energy without entropy =      -21.10492407  energy(sigma->0) =      -21.10492407
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(  14)  ---------------------------------------


    POTLOK:  cpu time    0.0070: real time    0.0065
    SETDIJ:  cpu time    0.0810: real time    0.0814
    TRIAL :  cpu time   11.7472: real time   11.7563
    CORREC:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0040: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time   11.8392: real time   11.8542

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4811603E-04  (-0.2608822E-04)
 number of electron       7.9999996 magnetization 
 augmentation part        0.1859191 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.07922520
  Ewald energy   TEWEN  =      -348.41563486
  -Hartree energ DENC   =       -26.03303045
  -exchange      EXHF   =        18.40682279
  -V(xc)+E(xc)   XCENC  =        21.69257053
  PAW double counting   =       867.84904560     -868.69805237
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -5.74639732
  atomic energy  EATOM  =       290.76047869
  ---------------------------------------------------
  free energy    TOTEN  =       -21.10497219 eV

  energy without entropy =      -21.10497219  energy(sigma->0) =      -21.10497219
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(  15)  ---------------------------------------


    POTLOK:  cpu time    0.0090: real time    0.0090
    SETDIJ:  cpu time    0.0840: real time    0.0849
    TRIAL :  cpu time   11.7482: real time   11.7536
    CORREC:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0050: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time   11.8462: real time   11.8596

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1692290E-04  (-0.8965224E-05)
 number of electron       7.9999996 magnetization 
 augmentation part        0.1859569 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.07922520
  Ewald energy   TEWEN  =      -348.41563486
  -Hartree energ DENC   =       -26.03231282
  -exchange      EXHF   =        18.40644414
  -V(xc)+E(xc)   XCENC  =        21.69248366
  PAW double counting   =       867.77861150     -868.62802864
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -5.74625599
  atomic energy  EATOM  =       290.76047869
  ---------------------------------------------------
  free energy    TOTEN  =       -21.10498911 eV

  energy without entropy =      -21.10498911  energy(sigma->0) =      -21.10498911
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




----------------------------------------- Iteration    1(  16)  ---------------------------------------


    POTLOK:  cpu time    0.0060: real time    0.0065
    SETDIJ:  cpu time    0.0820: real time    0.0820
    TRIAL :  cpu time   11.7452: real time   11.7517
    CORREC:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.0040: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time   11.8392: real time   11.8497

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5491969E-05  (-0.2835170E-05)
 number of electron       7.9999996 magnetization 
 augmentation part        0.1859711 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.07922520
  Ewald energy   TEWEN  =      -348.41563486
  -Hartree energ DENC   =       -26.03157931
  -exchange      EXHF   =        18.40628658
  -V(xc)+E(xc)   XCENC  =        21.69240726
  PAW double counting   =       867.91176375     -868.76138203
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -5.74655987
  atomic energy  EATOM  =       290.76047869
  ---------------------------------------------------
  free energy    TOTEN  =       -21.10499460 eV

  energy without entropy =      -21.10499460  energy(sigma->0) =      -21.10499460
  exchange ACFDT corr.  =        -0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1257


 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -41.6090       2 -41.6090
 
 
 
 E-fermi :   9.2085     XC(G=0): -10.8251     alpha+bet :-17.7391


 k-point     1 :       0.0833    0.0833    0.0833
  band No.  band energies     occupation 
      1     -14.2353      2.00000
      2       7.8538      2.00000
      3       8.8311      2.00000
      4       8.8311      2.00000
      5      16.6324      0.00000
      6      16.6324      0.00000
      7      16.9041      0.00000
      8      24.7152      0.00000

 k-point     2 :       0.2500    0.0833    0.0833
  band No.  band energies     occupation 
      1     -13.1296      2.00000
      2       4.0503      2.00000
      3       6.2587      2.00000
      4       8.1973      2.00000
      5      17.5974      0.00000
      6      18.7076      0.00000
      7      18.9295      0.00000
      8      25.1483      0.00000

 k-point     3 :       0.4167    0.0833    0.0833
  band No.  band energies     occupation 
      1     -10.4474      2.00000
      2      -1.9756      2.00000
      3       5.2119      2.00000
      4       6.5993      2.00000
      5      19.2119      0.00000
      6      19.3536      0.00000
      7      20.0517      0.00000
      8      26.3330      0.00000

 k-point     4 :      -0.4167    0.0833    0.0833
  band No.  band energies     occupation 
      1      -8.2437      2.00000
      2      -5.1016      2.00000
      3       5.3711      2.00000
      4       5.7056      2.00000
      5      18.7685      0.00000
      6      19.9204      0.00000
      7      20.3019      0.00000
      8      26.8648      0.00000

 k-point     5 :      -0.2500    0.0833    0.0833
  band No.  band energies     occupation 
      1     -11.5001      2.00000
      2      -0.0388      2.00000
      3       5.9544      2.00000
      4       6.5775      2.00000
      5      18.0000      0.00000
      6      19.9785      0.00000
      7      20.1145      0.00000
      8      25.3435      0.00000

 k-point     6 :      -0.0833    0.0833    0.0833
  band No.  band energies     occupation 
      1     -13.6808      2.00000
      2       6.0056      2.00000
      3       7.3250      2.00000
      4       8.1323      2.00000
      5      16.2509      0.00000
      6      18.5507      0.00000
      7      18.5592      0.00000
      8      24.6914      0.00000

 k-point     7 :       0.2500    0.2500    0.0833
  band No.  band energies     occupation 
      1     -12.5793      2.00000
      2       4.0349      2.00000
      3       5.5469      2.00000
      4       6.2272      2.00000
      5      15.6741      0.00000
      6      21.0844      0.00000
      7      21.1599      0.00000
      8      22.7530      0.00000

 k-point     8 :       0.4167    0.2500    0.0833
  band No.  band energies     occupation 
      1     -10.4238      2.00000
      2       0.4566      2.00000
      3       3.0452      2.00000
      4       4.8160      2.00000
      5      16.9609      0.00000
      6      21.3445      0.00000
      7      22.2840      0.00000
      8      23.8494      0.00000

 k-point     9 :      -0.4167    0.2500    0.0833
  band No.  band energies     occupation 
      1      -7.2451      2.00000
      2      -4.1691      2.00000
      3       2.1407      2.00000
      4       4.0444      2.00000
      5      18.1123      0.00000
      6      21.2577      0.00000
      7      24.3083      0.00000
      8      25.4722      0.00000

 k-point    10 :      -0.2500    0.2500    0.0833
  band No.  band energies     occupation 
      1      -9.3978      2.00000
      2      -1.2128      2.00000
      3       1.7134      2.00000
      4       5.2749      2.00000
      5      19.2702      0.00000
      6      19.9288      0.00000
      7      23.6637      0.00000
      8      24.6514      0.00000

 k-point    11 :      -0.0833    0.2500    0.0833
  band No.  band energies     occupation 
      1     -12.0364      2.00000
      2       2.1336      2.00000
      3       4.6024      2.00000
      4       6.9651      2.00000
      5      17.4361      0.00000
      6      20.1345      0.00000
      7      21.0041      0.00000
      8      23.9986      0.00000

 k-point    12 :       0.4167    0.4167    0.0833
  band No.  band energies     occupation 
      1      -8.8250      2.00000
      2      -0.4791      2.00000
      3       2.3636      2.00000
      4       2.9820      2.00000
      5      14.9759      0.00000
      6      17.7056      0.00000
      7      26.2754      0.00000
      8      26.3354      0.00000

 k-point    13 :      -0.4167    0.4167    0.0833
  band No.  band energies     occupation 
      1      -5.8885      2.00000
      2      -3.2859      2.00000
      3       0.4038      2.00000
      4       2.1433      2.00000
      5      16.5006      0.00000
      6      18.7071      0.00000
      7      26.2303      0.00000
      8      27.4232      0.00000

 k-point    14 :      -0.2500    0.4167    0.0833
  band No.  band energies     occupation 
      1      -6.3233      2.00000
      2      -3.4008      2.00000
      3      -0.2986      2.00000
      4       3.4559      2.00000
      5      17.7340      0.00000
      6      22.9496      0.00000
      7      24.9025      0.00000
      8      25.6592      0.00000

 k-point    15 :      -0.0833    0.4167    0.0833
  band No.  band energies     occupation 
      1      -8.9430      2.00000
      2      -3.4416      2.00000
      3       3.9954      2.00000
      4       5.4223      2.00000
      5      18.7427      0.00000
      6      19.9013      0.00000
      7      22.0273      0.00000
      8      26.0118      0.00000

 k-point    16 :      -0.4167   -0.4167    0.0833
  band No.  band energies     occupation 
      1      -6.2726      2.00000
      2      -3.4097      2.00000
      3       1.6656      2.00000
      4       2.4408      2.00000
      5      15.1202      0.00000
      6      16.3142      0.00000
      7      27.9220      0.00000
      8      28.0796      0.00000

 k-point    17 :      -0.2500   -0.4167    0.0833
  band No.  band energies     occupation 
      1      -8.3391      2.00000
      2      -1.1479      2.00000
      3       1.5181      2.00000
      4       2.9291      2.00000
      5      16.6293      0.00000
      6      19.6944      0.00000
      7      24.2151      0.00000
      8      26.3401      0.00000

 k-point    18 :      -0.2500   -0.2500    0.0833
  band No.  band energies     occupation 
      1     -10.9490      2.00000
      2       2.0413      2.00000
      3       3.9622      2.00000
      4       4.0412      2.00000
      5      15.1829      0.00000
      6      19.9462      0.00000
      7      23.8127      0.00000
      8      23.8494      0.00000

 k-point    19 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -12.5825      2.00000
      2       1.9149      2.00000
      3       7.2628      2.00000
      4       7.2628      2.00000
      5      18.5526      0.00000
      6      18.5526      0.00000
      7      18.8395      0.00000
      8      25.9093      0.00000

 k-point    20 :       0.4167    0.2500    0.2500
  band No.  band energies     occupation 
      1     -10.9640      2.00000
      2       0.3052      2.00000
      3       3.0963      2.00000
      4       6.7816      2.00000
      5      19.2641      0.00000
      6      19.5608      0.00000
      7      21.3719      0.00000
      8      25.1374      0.00000

 k-point    21 :      -0.4167    0.2500    0.2500
  band No.  band energies     occupation 
      1      -7.9471      2.00000
      2      -2.5802      2.00000
      3       0.4978      2.00000
      4       4.9377      2.00000
      5      17.7311      0.00000
      6      22.3855      0.00000
      7      24.3574      0.00000
      8      26.2823      0.00000

 k-point    22 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -7.9031      2.00000
      2      -2.7298      2.00000
      3       1.7557      2.00000
      4       3.8147      2.00000
      5      16.5449      0.00000
      6      22.3046      0.00000
      7      24.0221      0.00000
      8      24.5324      0.00000

 k-point    23 :       0.4167    0.4167    0.2500
  band No.  band energies     occupation 
      1      -9.9134      2.00000
      2      -1.6049      2.00000
      3       4.4651      2.00000
      4       4.7252      2.00000
      5      17.2450      0.00000
      6      22.0196      0.00000
      7      22.1041      0.00000
      8      23.6307      0.00000

 k-point    24 :      -0.4167    0.4167    0.2500
  band No.  band energies     occupation 
      1      -7.4273      2.00000
      2      -2.3648      2.00000
      3       0.6097      2.00000
      4       3.0460      2.00000
      5      19.3518      0.00000
      6      20.7168      0.00000
      7      23.2882      0.00000
      8      26.2623      0.00000

 k-point    25 :      -0.2500    0.4167    0.2500
  band No.  band energies     occupation 
      1      -5.3378      2.00000
      2      -3.3582      2.00000
      3      -0.3125      2.00000
      4       1.4264      2.00000
      5      19.2471      0.00000
      6      21.6139      0.00000
      7      23.5824      0.00000
      8      25.5145      0.00000

 k-point    26 :      -0.4167   -0.4167    0.2500
  band No.  band energies     occupation 
      1      -5.7757      2.00000
      2      -3.5451      2.00000
      3      -0.5852      2.00000
      4       3.3382      2.00000
      5      16.1364      0.00000
      6      21.6762      0.00000
      7      25.5636      0.00000
      8      26.6992      0.00000

 k-point    27 :       0.4167    0.4167    0.4167
  band No.  band energies     occupation 
      1      -9.4620      2.00000
      2      -3.9034      2.00000
      3       6.2205      2.00000
      4       6.2205      2.00000
      5      19.2108      0.00000
      6      19.2108      0.00000
      7      19.5008      0.00000
      8      26.7916      0.00000

 k-point    28 :      -0.4167    0.4167    0.4167
  band No.  band energies     occupation 
      1      -7.7483      2.00000
      2      -4.6047      2.00000
      3       3.1456      2.00000
      4       5.2244      2.00000
      5      18.1365      0.00000
      6      21.1967      0.00000
      7      22.1553      0.00000
      8      26.8129      0.00000

 k-point    29 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -14.4439      2.00000
      2       9.1756      1.08275
      3       9.1756      1.08237
      4       9.1756      1.08205
      5      16.1769      0.00000
      6      16.1769      0.00000
      7      16.1769      0.00000
      8      24.5303      0.00000

 k-point    30 :       0.3571    0.0000    0.3571
  band No.  band energies     occupation 
      1      -9.4455      2.00000
      2       0.3002      2.00000
      3       3.0599      2.00000
      4       3.0599      2.00000
      5      14.4700      0.00000
      6      17.5914      0.00000
      7      26.1414      0.00000
      8      26.1433      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
 
 pseudopotential strength for first ion, spin component:           1
  9.162  12.163  -0.000  -0.000  -0.000   0.000   0.000   0.000
 12.163  16.147  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -3.491   0.000   0.000   6.810  -0.000  -0.000
 -0.000  -0.000   0.000  -3.491   0.000  -0.000   6.810  -0.000
 -0.000  -0.000   0.000   0.000  -3.491  -0.000  -0.000   6.810
  0.000   0.000   6.810  -0.000  -0.000 -15.356   0.000   0.000
  0.000   0.000  -0.000   6.810  -0.000   0.000 -15.356   0.000
  0.000   0.000  -0.000  -0.000   6.810   0.000   0.000 -15.356
 total augmentation occupancy for first ion, spin component:           1
  8.625  -3.975   0.000   0.000   0.000   0.000   0.000   0.000
 -3.975   1.898   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   1.608   0.000  -0.000   0.148   0.000   0.000
  0.000   0.000   0.000   1.608  -0.000   0.000   0.148   0.000
  0.000   0.000   0.000  -0.000   1.608   0.000  -0.000   0.148
  0.000   0.000   0.148   0.000   0.000   0.015   0.000   0.000
  0.000   0.000  -0.000   0.148   0.000   0.000   0.015  -0.000
  0.000   0.000   0.000   0.000   0.148   0.000   0.000   0.015


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.837   1.750   0.000   2.587
  2        0.837   1.750   0.000   2.587
------------------------------------------------
tot        1.675   3.499   0.000   5.174
 
    FORLOC:  cpu time    0.0010: real time    0.0005
    FORHF :  cpu time   29.9304: real time   29.9445
    FORNL :  cpu time    0.0030: real time    0.0024
    STRESS:  cpu time    0.0070: real time    0.0070
    FORCOR:  cpu time    0.0070: real time    0.0066
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    29.07923    29.07923    29.07923
  Ewald    -116.13860  -116.13860  -116.13860     0.00000     0.00000    -0.00000
  Hartree     8.67724     8.67724     8.67724     0.00000     0.00000     0.00000
  E(xc)     -23.14280   -23.14280   -23.14280     0.00000     0.00000     0.00000
  Local     -11.76444   -11.76444   -11.76444     0.00002     0.00002     0.00002
  n-local    -6.31242    -5.51076    -6.57184    -0.14407     0.16889    -0.01095
  augment    -0.70302    -0.70302    -0.70302    -0.00002    -0.00002    -0.00002
  Kinetic   129.91096   123.75910   128.22484     1.19798    -1.40072     0.10226
  Fock       -7.79145    -7.84829    -7.81276    -0.00587     0.00626     0.00001
  -------------------------------------------------------------------------------------
  Total      -0.64327    -0.64327    -0.64327     0.00000     0.00000     0.00000
  in kB     -91.20848   -91.20848   -91.20848     0.00000     0.00000     0.00000
  external pressure =      -91.21 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       11.30
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  1.781062352  1.781062352    -0.280731328  0.280731328  0.280731328
     1.781062352  0.000000000  1.781062352     0.280731328 -0.280731328  0.280731328
     1.781062352  1.781062352  0.000000000     0.280731328  0.280731328 -0.280731328

  length of vectors
     2.518802534  2.518802534  2.518802534     0.486240924  0.486240924  0.486240924


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.467E-06 -.467E-06 -.120E-06   -.208E-14 0.135E-14 0.211E-14   0.347E-17 0.000E+00 0.260E-17
   0.467E-06 0.467E-06 0.120E-06   0.268E-14 -.121E-14 -.332E-14   -.694E-17 0.000E+00 -.694E-17
 -----------------------------------------------------------------------------------------------
   0.606E-06 0.177E-06 -.466E-06   0.592E-15 0.149E-15 -.121E-14   -.347E-17 0.000E+00 -.434E-17
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.000000
      0.89053      0.89053      0.89053         0.000000      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -21.10499460 eV

  energy  without entropy=      -21.10499460  energy(sigma->0) =      -21.10499460
 


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


    POTLOK:  cpu time    0.0920: real time    0.0919


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




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


     LOOP+:  cpu time  160.6486: real time  160.8259
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.837   1.750   0.000   2.587
  2        0.837   1.750   0.000   2.587
------------------------------------------------
tot        1.675   3.499   0.000   5.174
 

 total amount of memory used by VASP on root node    31200. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :        206. kBytes
   fftplans  :         93. kBytes
   grid      :        123. kBytes
   one-center:          3. kBytes
   HF        :          4. kBytes
   nonlr-proj:        117. kBytes
   wavefun   :        654. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      167.968
                            User time (sec):      167.701
                          System time (sec):        0.268
                         Elapsed time (sec):      169.501
  
                   Maximum memory used (kb):      234972.
                   Average memory used (kb):           0.
  
                          Minor page faults:        30089
                          Major page faults:            0
                 Voluntary context switches:         2492
