 vasp.5.4.1 05Feb16 (build Dec 17 2016 21:21:23) complex                        
  
 executed on           IFC91_ompi date 2017.08.17  20:46:32
 running on   24 total cores
 distrk:  each k-point on   24 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   1 cores,   24 groups


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


 INCAR:
 POTCAR:   PAW_PBE Li_sv 23Jan2001                
 POTCAR:   PAW_PBE O 08Apr2002                    

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

 POTCAR:   PAW_PBE Li_sv 23Jan2001                
   VRHFIN =Li: 1s2s2p                                                           
   LEXCH  = PE                                                                  
   EATOM  =   202.7858 eV,   14.9043 Ry                                         
                                                                                
   TITEL  = PAW_PBE Li_sv 23Jan2001                                             
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =     .000    partial core radius                                     
   POMASS =    7.010; ZVAL   =    3.000    mass and valenz                      
   RCORE  =    2.050    outmost cutoff radius                                   
   RWIGS  =    2.050; RWIGS  =    1.085    wigner-seitz radius (au A)           
   ENMAX  =  271.649; ENMIN  =  203.737 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  428.394                                                            
   RMAX   =    2.797    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.094    radius for radial grids                                 
   RDEPT  =    1.550    core radius for aug-charge                              
   QCUT   =   -4.468; QGAM   =    8.937    optimization parameters              
                                                                                
   Description                                                                  
     l     E      TYP  RCUT    TYP  RCUT                                        
     0   .000     23  1.550                                                     
     0   .000     23  2.050                                                     
     0   .000     23  1.550                                                     
     0   .000     23  2.050                                                     
     1  -.200     23  2.050                                                     
     1  1.500     23  2.050                                                     
     2   .000      7  1.550                                                     
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:   PAW_PBE O 08Apr2002                    
   VRHFIN =O: s2p4                                                              
   LEXCH  = PE                                                                  
   EATOM  =   432.3788 eV,   31.7789 Ry                                         
                                                                                
   TITEL  = PAW_PBE O 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =     .000    partial core radius                                     
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.520    outmost cutoff radius                                   
   RWIGS  =    1.550; RWIGS  =     .820    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  605.392                                                            
   DEXC   =     .000                                                            
   RMAX   =    2.264    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.550    radius for radial grids                                 
   QCUT   =   -5.520; QGAM   =   11.041    optimization parameters              
                                                                                
   Description                                                                  
     l     E      TYP  RCUT    TYP  RCUT                                        
     0   .000     23  1.200                                                     
     0  -.700     23  1.200                                                     
     1   .000     23  1.520                                                     
     1   .600     23  1.520                                                     
     2   .000      7  1.500                                                     
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 

 ----------------------------------------------------------------------------- 
|                                                                             |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      You have a (more or less) 'small supercell' and for smaller cells      |
|      it is recommended  to use the reciprocal-space projection scheme!      |
|      The real space optimization is not  efficient for small cells and it   |
|      is also less accurate ...                                              |
|      Therefore set LREAL=.FALSE. in the  INCAR file                         |
|                                                                             |
 ----------------------------------------------------------------------------- 

 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 18.33
 optimisation between [QCUT,QGAM] = [ 11.55, 23.28] = [ 37.34,151.76] Ry 
 Optimized for a Real-space Cutoff    1.32 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      9    11.548     5.519    0.68E-05    0.20E-05    0.27E-07
   0      9    11.548    24.272    0.42E-04    0.24E-04    0.63E-07
   1      9    11.548     4.148    0.83E-04    0.77E-04    0.38E-06
   1      9    11.548    11.842    0.23E-03    0.17E-03    0.54E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 24.76
 optimisation between [QCUT,QGAM] = [ 11.64, 23.27] = [ 37.91,151.63] Ry 
 Optimized for a Real-space Cutoff    1.08 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      7    11.635     4.192    0.54E-04    0.80E-04    0.26E-07
   0      7    11.635     8.473    0.70E-04    0.40E-03    0.21E-06
   1      7    11.635     2.474    0.39E-04    0.14E-03    0.23E-07
   1      7    11.635     3.912    0.25E-03    0.37E-03    0.22E-06
 PAW_PBE Li_sv 23Jan2001                :
 energy of atom  1       EATOM= -202.7858
 kinetic energy error for atom=    0.0020 (will be added to EATOM!!)
 PAW_PBE O 08Apr2002                    :
 energy of atom  2       EATOM= -432.3788
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)
 
 
 POSCAR: Li2 O1                                  
  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

 VTST: version 3.1, (03/28/14)

 CHAIN: initializing optimizer
 
 OPT: Using VASP Conjugate-Gradient optimizer
 CHAIN: Read ICHAIN            0
 
 POSCAR: Li2 O1                                  
  positions in direct lattice
  velocities in cartesian coordinates
 


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


 ion  position               nearest neighbor table
   1  0.750  0.750  0.750-   3 1.99   3 1.99   3 1.99   3 1.99   2 2.30   2 2.30   2 2.30   2 2.30
                             2 2.30   2 2.30
   2  0.250  0.250  0.250-   3 1.99   3 1.99   3 1.99   3 1.99   1 2.30   1 2.30   1 2.30   1 2.30
                             1 2.30   1 2.30
   3  0.000  0.000  0.000-   1 1.99   1 1.99   2 1.99   2 1.99   1 1.99   2 1.99   2 1.99   1 1.99

 
  LATTYP: Found a face centered cubic cell.
 ALAT       =     4.5972000000
  
  Lattice vectors:
  
 A1 = (  -2.2986000000,  -2.2986000000,   0.0000000000)
 A2 = (  -2.2986000000,   0.0000000000,  -2.2986000000)
 A3 = (   0.0000000000,  -2.2986000000,  -2.2986000000)


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 48 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry 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 48 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry O_h .


Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
 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 48 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The magnetic configuration has the point symmetry O_h .


 Subroutine INISYM returns: Found 48 space group operations
 (whereof 48 operations are pure point group operations),
 and found     1 'primitive' translations

 
 
 KPOINTS: pymatgen 4.7.6+ generated KPOINTS with g

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2    -1.000000     0.000000     1.000000     0.000000     0.000000     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   120.000000     0.577350     0.577350     0.577350     0.000000     0.000000     0.000000
    5     1.000000   120.000000    -0.577350    -0.577350    -0.577350     0.000000     0.000000     0.000000
    6    -1.000000   120.000000    -0.577350    -0.577350    -0.577350     0.000000     0.000000     0.000000
    7     1.000000    90.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    8    -1.000000    90.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    9     1.000000   180.000000     0.707107     0.707107     0.000000     0.000000     0.000000     0.000000
   10    -1.000000   180.000000     0.707107     0.707107     0.000000     0.000000     0.000000     0.000000
   11     1.000000    90.000000     0.000000    -1.000000     0.000000     0.000000     0.000000     0.000000
   12    -1.000000    90.000000     0.000000    -1.000000     0.000000     0.000000     0.000000     0.000000
   13     1.000000   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   14    -1.000000   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   15     1.000000   120.000000    -0.577350    -0.577350     0.577350     0.000000     0.000000     0.000000
   16    -1.000000   120.000000    -0.577350    -0.577350     0.577350     0.000000     0.000000     0.000000
   17     1.000000   120.000000     0.577350    -0.577350     0.577350     0.000000     0.000000     0.000000
   18    -1.000000   120.000000     0.577350    -0.577350     0.577350     0.000000     0.000000     0.000000
   19     1.000000    90.000000    -1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   20    -1.000000    90.000000    -1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   21     1.000000    90.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
   22    -1.000000    90.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
   23     1.000000   180.000000     0.707107     0.000000     0.707107     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   120.000000    -0.577350     0.577350    -0.577350     0.000000     0.000000     0.000000
   26    -1.000000   120.000000    -0.577350     0.577350    -0.577350     0.000000     0.000000     0.000000
   27     1.000000   120.000000    -0.577350     0.577350     0.577350     0.000000     0.000000     0.000000
   28    -1.000000   120.000000    -0.577350     0.577350     0.577350     0.000000     0.000000     0.000000
   29     1.000000   180.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
   30    -1.000000   180.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
   31     1.000000    90.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
   32    -1.000000    90.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
   33     1.000000   180.000000     0.000000     0.707107     0.707107     0.000000     0.000000     0.000000
   34    -1.000000   180.000000     0.000000     0.707107     0.707107     0.000000     0.000000     0.000000
   35     1.000000    90.000000     0.000000     0.000000    -1.000000     0.000000     0.000000     0.000000
   36    -1.000000    90.000000     0.000000     0.000000    -1.000000     0.000000     0.000000     0.000000
   37     1.000000   120.000000     0.577350     0.577350    -0.577350     0.000000     0.000000     0.000000
   38    -1.000000   120.000000     0.577350     0.577350    -0.577350     0.000000     0.000000     0.000000
   39     1.000000   180.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
   40    -1.000000   180.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
   41     1.000000   120.000000     0.577350    -0.577350    -0.577350     0.000000     0.000000     0.000000
   42    -1.000000   120.000000     0.577350    -0.577350    -0.577350     0.000000     0.000000     0.000000
   43     1.000000   180.000000     0.707107    -0.707107     0.000000     0.000000     0.000000     0.000000
   44    -1.000000   180.000000     0.707107    -0.707107     0.000000     0.000000     0.000000     0.000000
   45     1.000000   180.000000     0.000000    -0.707107     0.707107     0.000000     0.000000     0.000000
   46    -1.000000   180.000000     0.000000    -0.707107     0.707107     0.000000     0.000000     0.000000
   47     1.000000   180.000000     0.707107     0.000000    -0.707107     0.000000     0.000000     0.000000
   48    -1.000000   180.000000     0.707107     0.000000    -0.707107     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     20 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.142857  0.000000  0.000000      8.000000
  0.285714  0.000000  0.000000      8.000000
  0.428571  0.000000  0.000000      8.000000
  0.142857  0.142857  0.000000      6.000000
  0.285714  0.142857  0.000000     24.000000
  0.428571  0.142857  0.000000     24.000000
 -0.428571  0.142857  0.000000     24.000000
 -0.285714  0.142857  0.000000     24.000000
 -0.142857  0.142857  0.000000     12.000000
  0.285714  0.285714  0.000000      6.000000
  0.428571  0.285714  0.000000     24.000000
 -0.428571  0.285714  0.000000     24.000000
 -0.285714  0.285714  0.000000     12.000000
  0.428571  0.428571  0.000000      6.000000
 -0.428571  0.428571  0.000000     12.000000
  0.428571  0.285714  0.142857     24.000000
 -0.428571  0.285714  0.142857     48.000000
 -0.428571  0.428571  0.142857     24.000000
 -0.285714  0.428571  0.142857     24.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 -0.031075 -0.031075  0.031075      8.000000
 -0.062150 -0.062150  0.062150      8.000000
 -0.093224 -0.093224  0.093224      8.000000
 -0.062150  0.000000  0.000000      6.000000
 -0.093224 -0.031075  0.031075     24.000000
 -0.124299 -0.062150  0.062150     24.000000
  0.062150  0.124299 -0.124299     24.000000
  0.031075  0.093224 -0.093224     24.000000
 -0.000000  0.062150 -0.062150     12.000000
 -0.124299  0.000000  0.000000      6.000000
 -0.155374 -0.031075  0.031075     24.000000
  0.031075  0.155374 -0.155374     24.000000
  0.000000  0.124299 -0.124299     12.000000
 -0.186449  0.000000  0.000000      6.000000
  0.000000  0.186449 -0.186449     12.000000
 -0.124299 -0.062150  0.000000     24.000000
  0.062150  0.124299 -0.186449     48.000000
  0.031075  0.155374 -0.217524     24.000000
  0.000000  0.124299 -0.186449     24.000000
 
 
 Subroutine IBZKPT_HF returns following result:
 ==============================================
 
 Found    343 k-points in 1st BZ
 the following    343 k-points will be used (e.g. in the exchange kernel)
 Following reciprocal coordinates:   # in IRBZ
  0.000000  0.000000  0.000000    0.00291545   1 t-inv F
  0.142857  0.000000  0.000000    0.00291545   2 t-inv F
  0.285714  0.000000  0.000000    0.00291545   3 t-inv F
  0.428571  0.000000  0.000000    0.00291545   4 t-inv F
  0.142857  0.142857  0.000000    0.00291545   5 t-inv F
  0.285714  0.142857  0.000000    0.00291545   6 t-inv F
  0.428571  0.142857  0.000000    0.00291545   7 t-inv F
 -0.428571  0.142857  0.000000    0.00291545   8 t-inv F
 -0.285714  0.142857  0.000000    0.00291545   9 t-inv F
 -0.142857  0.142857  0.000000    0.00291545  10 t-inv F
  0.285714  0.285714  0.000000    0.00291545  11 t-inv F
  0.428571  0.285714  0.000000    0.00291545  12 t-inv F
 -0.428571  0.285714  0.000000    0.00291545  13 t-inv F
 -0.285714  0.285714  0.000000    0.00291545  14 t-inv F
  0.428571  0.428571  0.000000    0.00291545  15 t-inv F
 -0.428571  0.428571  0.000000    0.00291545  16 t-inv F
  0.428571  0.285714  0.142857    0.00291545  17 t-inv F
 -0.428571  0.285714  0.142857    0.00291545  18 t-inv F
 -0.428571  0.428571  0.142857    0.00291545  19 t-inv F
 -0.285714  0.428571  0.142857    0.00291545  20 t-inv F
 -0.142857  0.000000  0.000000    0.00291545   2 t-inv F
  0.000000  0.142857  0.000000    0.00291545   2 t-inv F
  0.000000 -0.142857  0.000000    0.00291545   2 t-inv F
  0.000000  0.000000  0.142857    0.00291545   2 t-inv F
  0.000000  0.000000 -0.142857    0.00291545   2 t-inv F
  0.142857  0.142857  0.142857    0.00291545   2 t-inv F
 -0.142857 -0.142857 -0.142857    0.00291545   2 t-inv F
 -0.285714  0.000000  0.000000    0.00291545   3 t-inv F
  0.000000  0.285714  0.000000    0.00291545   3 t-inv F
  0.000000 -0.285714  0.000000    0.00291545   3 t-inv F
  0.000000  0.000000  0.285714    0.00291545   3 t-inv F
  0.000000  0.000000 -0.285714    0.00291545   3 t-inv F
  0.285714  0.285714  0.285714    0.00291545   3 t-inv F
 -0.285714 -0.285714 -0.285714    0.00291545   3 t-inv F
 -0.428571  0.000000  0.000000    0.00291545   4 t-inv F
  0.000000  0.428571  0.000000    0.00291545   4 t-inv F
  0.000000 -0.428571  0.000000    0.00291545   4 t-inv F
  0.000000  0.000000  0.428571    0.00291545   4 t-inv F
  0.000000  0.000000 -0.428571    0.00291545   4 t-inv F
  0.428571  0.428571  0.428571    0.00291545   4 t-inv F
 -0.428571 -0.428571 -0.428571    0.00291545   4 t-inv F
 -0.142857 -0.142857  0.000000    0.00291545   5 t-inv F
  0.000000  0.142857  0.142857    0.00291545   5 t-inv F
  0.000000 -0.142857 -0.142857    0.00291545   5 t-inv F
  0.142857  0.000000  0.142857    0.00291545   5 t-inv F
 -0.142857  0.000000 -0.142857    0.00291545   5 t-inv F
 -0.285714 -0.142857  0.000000    0.00291545   6 t-inv F
  0.000000  0.285714  0.142857    0.00291545   6 t-inv F
  0.000000 -0.285714 -0.142857    0.00291545   6 t-inv F
  0.142857  0.000000  0.285714    0.00291545   6 t-inv F
 -0.142857  0.000000 -0.285714    0.00291545   6 t-inv F
  0.142857  0.142857 -0.142857    0.00291545   6 t-inv F
 -0.142857 -0.142857  0.142857    0.00291545   6 t-inv F
  0.285714  0.142857  0.285714    0.00291545   6 t-inv F
 -0.285714 -0.142857 -0.285714    0.00291545   6 t-inv F
  0.142857  0.285714  0.000000    0.00291545   6 t-inv F
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  0.142857 -0.285714  0.428571    0.00291545  20 t-inv F
 -0.142857  0.285714 -0.428571    0.00291545  20 t-inv F
  0.428571  0.142857 -0.285714    0.00291545  20 t-inv F
 -0.428571 -0.142857  0.285714    0.00291545  20 t-inv F
  0.428571  0.285714  0.714286    0.00291545  20 t-inv F
 -0.428571 -0.285714 -0.714286    0.00291545  20 t-inv F
 -0.285714 -0.714286 -0.428571    0.00291545  20 t-inv F
  0.285714  0.714286  0.428571    0.00291545  20 t-inv F
  0.142857  0.428571 -0.285714    0.00291545  20 t-inv F
 -0.142857 -0.428571  0.285714    0.00291545  20 t-inv F
 -0.714286 -0.285714 -0.428571    0.00291545  20 t-inv F
  0.714286  0.285714  0.428571    0.00291545  20 t-inv F
  0.428571  0.714286  0.285714    0.00291545  20 t-inv F
 -0.428571 -0.714286 -0.285714    0.00291545  20 t-inv F
 -0.285714  0.142857  0.428571    0.00291545  20 t-inv F
  0.285714 -0.142857 -0.428571    0.00291545  20 t-inv F
  0.714286  0.428571  0.285714    0.00291545  20 t-inv F
 -0.714286 -0.428571 -0.285714    0.00291545  20 t-inv F
  0.285714  0.428571  0.714286    0.00291545  20 t-inv F
 -0.285714 -0.428571 -0.714286    0.00291545  20 t-inv F
  0.428571 -0.285714  0.142857    0.00291545  20 t-inv F
 -0.428571  0.285714 -0.142857    0.00291545  20 t-inv F


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




 Dimension of arrays:
   k-points           NKPTS =     20   k-points in BZ     NKDIM =    343   number of bands    NBANDS=     24
   number of dos      NEDOS =    301   number of ions     NIONS =      3
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  13824
   max r-space proj   IRMAX =   5571   max aug-charges    IRDMAX=  12602
   dimension x,y,z NGX =    24 NGY =   24 NGZ =   24
   dimension x,y,z NGXF=    48 NGYF=   48 NGZF=   48
   support grid    NGXF=    48 NGYF=   48 NGZF=   48
   ions per type =               2   1
 NGX,Y,Z   is equivalent  to a cutoff of  12.27, 12.27, 12.27 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  24.55, 24.55, 24.55 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    24 NGY =   24 NGZ =   24
 SYSTEM =  unknown system                          
 POSCAR =  Li2 O1                                  

 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 =      1    charge: 1-file 2-atom 10-const
   ISPIN  =      2    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  520.0 eV  38.22 Ry    6.18 a.u.   6.04  6.04  6.04*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  605.4 eV  augmentation charge cutoff
   NELM   =    100;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-03   stopping-criterion for ELM
   LREAL  =      T    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   =   -0.00025  -0.00025
 Ionic relaxation
   EDIFFG = 0.1E-02   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      3    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      3    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=  -0.241E-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 =   7.01 16.00
  Ionic Valenz
   ZVAL   =   3.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00
   NELECT =      12.0000    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  =     58    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.16E-05  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =       8.10        54.64
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.294181  2.445648 22.788475  1.674906
  Thomas-Fermi vector in A             =   2.425780
 
 Write flags
   LWAVE  =      F    write WAVECAR
   LCHARG =      T    write CHGCAR
   LVTOT  =      F    write LOCPOT, total local potential
   LVHAR  =      F    write LOCPOT, Hartree potential only
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =     11    0 simple, 1 ext, 2 COOP (PROOUT)


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

 Exchange correlation treatment:
   GGA     =    --    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



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


 Static calculation
 charge density and potential will be updated during run
 spin polarized calculation
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 preconditioned conjugated gradient                                        
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           18
 real space projection scheme for non local part
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.05


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


  energy-cutoff  :      520.00
  volume of cell :       24.29
      direct lattice vectors                 reciprocal lattice vectors
    -2.298600000 -2.298600000  0.000000000    -0.217523710 -0.217523710  0.217523710
    -2.298600000  0.000000000 -2.298600000    -0.217523710  0.217523710 -0.217523710
     0.000000000 -2.298600000 -2.298600000     0.217523710 -0.217523710 -0.217523710

  length of vectors
     3.250711294  3.250711294  3.250711294     0.376762118  0.376762118  0.376762118


 
 k-points in units of 2pi/SCALE and weight: pymatgen 4.7.6+ generated KPOINTS with g
   0.00000000  0.00000000  0.00000000       0.003
  -0.03107482 -0.03107482  0.03107482       0.023
  -0.06214963 -0.06214963  0.06214963       0.023
  -0.09322445 -0.09322445  0.09322445       0.023
  -0.06214963  0.00000000  0.00000000       0.017
  -0.09322445 -0.03107482  0.03107482       0.070
  -0.12429926 -0.06214963  0.06214963       0.070
   0.06214963  0.12429926 -0.12429926       0.070
   0.03107482  0.09322445 -0.09322445       0.070
  -0.00000000  0.06214963 -0.06214963       0.035
  -0.12429926  0.00000000  0.00000000       0.017
  -0.15537408 -0.03107482  0.03107482       0.070
   0.03107482  0.15537408 -0.15537408       0.070
   0.00000000  0.12429926 -0.12429926       0.035
  -0.18644889  0.00000000  0.00000000       0.017
   0.00000000  0.18644889 -0.18644889       0.035
  -0.12429926 -0.06214963  0.00000000       0.070
   0.06214963  0.12429926 -0.18644889       0.140
   0.03107482  0.15537408 -0.21752371       0.070
   0.00000000  0.12429926 -0.18644889       0.070
 
 k-points in reciprocal lattice and weights: pymatgen 4.7.6+ generated KPOINTS with g
   0.00000000  0.00000000  0.00000000       0.003
   0.14285714  0.00000000  0.00000000       0.023
   0.28571429  0.00000000  0.00000000       0.023
   0.42857143  0.00000000  0.00000000       0.023
   0.14285714  0.14285714  0.00000000       0.017
   0.28571429  0.14285714  0.00000000       0.070
   0.42857143  0.14285714  0.00000000       0.070
  -0.42857143  0.14285714  0.00000000       0.070
  -0.28571429  0.14285714  0.00000000       0.070
  -0.14285714  0.14285714  0.00000000       0.035
   0.28571429  0.28571429  0.00000000       0.017
   0.42857143  0.28571429  0.00000000       0.070
  -0.42857143  0.28571429  0.00000000       0.070
  -0.28571429  0.28571429  0.00000000       0.035
   0.42857143  0.42857143  0.00000000       0.017
  -0.42857143  0.42857143  0.00000000       0.035
   0.42857143  0.28571429  0.14285714       0.070
  -0.42857143  0.28571429  0.14285714       0.140
  -0.42857143  0.42857143  0.14285714       0.070
  -0.28571429  0.42857143  0.14285714       0.070
 
 position of ions in fractional coordinates (direct lattice) 
   0.75000000  0.75000000  0.75000000
   0.25000000  0.25000000  0.25000000
   0.00000000  0.00000000  0.00000000
 
 position of ions in cartesian coordinates  (Angst):
  -3.44790000 -3.44790000 -3.44790000
  -1.14930000 -1.14930000 -1.14930000
   0.00000000  0.00000000  0.00000000
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:     645
 k-point  2 :   0.1429 0.0000 0.0000  plane waves:     646
 k-point  3 :   0.2857 0.0000 0.0000  plane waves:     640
 k-point  4 :   0.4286 0.0000 0.0000  plane waves:     646
 k-point  5 :   0.1429 0.1429 0.0000  plane waves:     657
 k-point  6 :   0.2857 0.1429 0.0000  plane waves:     648
 k-point  7 :   0.4286 0.1429 0.0000  plane waves:     643
 k-point  8 :  -0.4286 0.1429 0.0000  plane waves:     659
 k-point  9 :  -0.2857 0.1429 0.0000  plane waves:     643
 k-point 10 :  -0.1429 0.1429 0.0000  plane waves:     652
 k-point 11 :   0.2857 0.2857 0.0000  plane waves:     652
 k-point 12 :   0.4286 0.2857 0.0000  plane waves:     656
 k-point 13 :  -0.4286 0.2857 0.0000  plane waves:     668
 k-point 14 :  -0.2857 0.2857 0.0000  plane waves:     662
 k-point 15 :   0.4286 0.4286 0.0000  plane waves:     660
 k-point 16 :  -0.4286 0.4286 0.0000  plane waves:     660
 k-point 17 :   0.4286 0.2857 0.1429  plane waves:     653
 k-point 18 :  -0.4286 0.2857 0.1429  plane waves:     663
 k-point 19 :  -0.4286 0.4286 0.1429  plane waves:     654
 k-point 20 :  -0.2857 0.4286 0.1429  plane waves:     658

 maximum and minimum number of plane-waves per node :       668      640

 maximum number of plane-waves:       668
 maximum index in each direction: 
   IXMAX=    6   IYMAX=    6   IZMAX=    6
   IXMIN=   -6   IYMIN=   -6   IZMIN=   -6

 WARNING: aliasing errors must be expected set NGX to  26 to avoid them
 WARNING: aliasing errors must be expected set NGY to  26 to avoid them
 WARNING: aliasing errors must be expected set NGZ to  26 to avoid them
 aliasing errors are usually negligible using standard VASP settings
 and one can safely disregard these warnings

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


 FFT grid for exact exchange (Hartree Fock) 
  NGX = 14; NGY = 14; NGZ = 14

 
 Radii for the augmentation spheres in the non-local exchange
 for species   1 augmentation radius   1.108 (default was   0.858)
       energy cutoff for augmentation   2080.0
 for species   2 augmentation radius   0.820 (default was   0.722)
       energy cutoff for augmentation   2080.0
 Maximum index for augmentation-charges in exchange          682
  SETUP_FOCK is finished

 total amount of memory used by VASP on root node    34504. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:       1416. kBytes
   fftplans  :        221. kBytes
   grid      :       1505. kBytes
   one-center:         18. kBytes
   HF        :          9. kBytes
   wavefun   :       1335. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 13   NGY = 13   NGZ = 13
  (NGX  = 48   NGY  = 48   NGZ  = 48)
  gives a total of   2197 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      12.0000000 magnetization       1.8000000
 keeping initial charge density in first step


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


 Maximum index for non-local projection operator         5425
 Maximum index for augmentation-charges          482 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.612
 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    0.0016


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


    POTLOK:  cpu time    0.0340: real time    0.0385
    SETDIJ:  cpu time    0.6759: real time    0.6762
    TRIAL :  cpu time    0.3439: real time    0.3460
    CORREC:  cpu time    0.0000: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    1.0538: real time    1.2715

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.4011293E+03  (-0.2593685E+04)
 number of electron      12.0000000 magnetization       1.8000000
 augmentation part       12.0000000 magnetization       1.8000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        38.74719745
  Ewald energy   TEWEN  =      -508.89950928
  -Hartree energ DENC   =      -157.09917092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        39.12073952
  PAW double counting   =       370.26415396     -414.16524767
  entropy T*S    EENTRO =        -0.00047333
  eigenvalues    EBANDS =       199.60898240
  atomic energy  EATOM  =       833.55263482
  ---------------------------------------------------
  free energy    TOTEN  =       401.12930694 eV

  energy without entropy =      401.12978027  energy(sigma->0) =      401.12954361
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    TRIAL :  cpu time    0.3339: real time    0.3345
    CORREC:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.3349: real time    0.3431

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) :-0.3766415E+03  (-0.3759214E+03)
 number of electron      12.0000000 magnetization       1.8000000
 augmentation part       12.0000000 magnetization       1.8000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        38.74719745
  Ewald energy   TEWEN  =      -508.89950928
  -Hartree energ DENC   =      -157.09917092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        39.12073952
  PAW double counting   =       370.26415396     -414.16524767
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -177.03301125
  atomic energy  EATOM  =       833.55263482
  ---------------------------------------------------
  free energy    TOTEN  =        24.48778663 eV

  energy without entropy =       24.48778663  energy(sigma->0) =       24.48778663
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    TRIAL :  cpu time    0.5219: real time    0.5230
    CORREC:  cpu time    0.0010: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.5239: real time    0.5330

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) :-0.5872984E+01  (-0.5872984E+01)
 number of electron      12.0000000 magnetization       1.8000000
 augmentation part       12.0000000 magnetization       1.8000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        38.74719745
  Ewald energy   TEWEN  =      -508.89950928
  -Hartree energ DENC   =      -157.09917092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        39.12073952
  PAW double counting   =       370.26415396     -414.16524767
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -182.90599495
  atomic energy  EATOM  =       833.55263482
  ---------------------------------------------------
  free energy    TOTEN  =        18.61480293 eV

  energy without entropy =       18.61480293  energy(sigma->0) =       18.61480293
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    TRIAL :  cpu time    0.3329: real time    0.3344
    CORREC:  cpu time    0.0010: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.3349: real time    0.3434

 eigenvalue-minimisations  :  1992
 total energy-change (2. order) :-0.3167260E-02  (-0.3167261E-02)
 number of electron      12.0000000 magnetization       1.8000000
 augmentation part       12.0000000 magnetization       1.8000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        38.74719745
  Ewald energy   TEWEN  =      -508.89950928
  -Hartree energ DENC   =      -157.09917092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        39.12073952
  PAW double counting   =       370.26415396     -414.16524767
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -182.90916221
  atomic energy  EATOM  =       833.55263482
  ---------------------------------------------------
  free energy    TOTEN  =        18.61163567 eV

  energy without entropy =       18.61163567  energy(sigma->0) =       18.61163567
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    TRIAL :  cpu time    0.7339: real time    0.7344
    CORREC:  cpu time    0.0000: real time    0.0001
    CHARGE:  cpu time    0.1500: real time    0.1500
    --------------------------------------------
      LOOP:  cpu time    0.8839: real time    0.8946

 eigenvalue-minimisations  :  3600
 total energy-change (2. order) :-0.2037127E-05  (-0.2037121E-05)
 number of electron      12.0000001 magnetization      -0.0000000
 augmentation part        3.1382529 magnetization       0.0430149

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        38.74719745
  Ewald energy   TEWEN  =      -508.89950928
  -Hartree energ DENC   =      -157.09917092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        39.12073952
  PAW double counting   =       370.26415396     -414.16524767
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -182.90916425
  atomic energy  EATOM  =       833.55263482
  ---------------------------------------------------
  free energy    TOTEN  =        18.61163363 eV

  energy without entropy =       18.61163363  energy(sigma->0) =       18.61163363
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0320: real time    0.0323
    SETDIJ:  cpu time    0.6099: real time    0.6093
    TRIAL :  cpu time   26.0380: real time   26.0396
    CORREC:  cpu time   27.0169: real time   27.0234
    CHARGE:  cpu time    0.1600: real time    0.1598
    --------------------------------------------
      LOOP:  cpu time   53.8588: real time   53.8736

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3652510E+02  (-0.9140636E-01)
 number of electron      12.0000000 magnetization       0.0000000
 augmentation part        3.1622228 magnetization       0.0168011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        38.74719745
  Ewald energy   TEWEN  =      -508.89950928
  -Hartree energ DENC   =      -177.63441366
  -exchange      EXHF   =        36.69314547
  -V(xc)+E(xc)   XCENC  =        39.89887307
  PAW double counting   =       452.29448859     -495.91609396
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -236.64979165
  atomic energy  EATOM  =       833.55263482
  ---------------------------------------------------
  free energy    TOTEN  =       -17.91346915 eV

  energy without entropy =      -17.91346915  energy(sigma->0) =      -17.91346915
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0320: real time    0.0321
    SETDIJ:  cpu time    0.6009: real time    0.6005
    TRIAL :  cpu time   26.5420: real time   26.5329
    CORREC:  cpu time   27.0429: real time   27.0325
    CHARGE:  cpu time    0.1600: real time    0.1603
    --------------------------------------------
      LOOP:  cpu time   54.3787: real time   54.3685

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9198427E-01  (-0.3966862E-01)
 number of electron      12.0000000 magnetization       0.0000000
 augmentation part        3.1597366 magnetization       0.0079151

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        38.74719745
  Ewald energy   TEWEN  =      -508.89950928
  -Hartree energ DENC   =      -175.49977181
  -exchange      EXHF   =        36.62219359
  -V(xc)+E(xc)   XCENC  =        39.82102677
  PAW double counting   =       448.66663517     -493.10891426
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -237.90694587
  atomic energy  EATOM  =       833.55263482
  ---------------------------------------------------
  free energy    TOTEN  =       -18.00545342 eV

  energy without entropy =      -18.00545342  energy(sigma->0) =      -18.00545342
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0320: real time    0.0320
    SETDIJ:  cpu time    0.5749: real time    0.5747
    TRIAL :  cpu time   26.5680: real time   26.5594
    CORREC:  cpu time   26.9989: real time   26.9890
    CHARGE:  cpu time    0.1610: real time    0.1609
    --------------------------------------------
      LOOP:  cpu time   54.3367: real time   54.3252

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4089842E-01  (-0.1037392E-01)
 number of electron      12.0000000 magnetization       0.0000000
 augmentation part        3.1718431 magnetization       0.0062415

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        38.74719745
  Ewald energy   TEWEN  =      -508.89950928
  -Hartree energ DENC   =      -174.74262692
  -exchange      EXHF   =        36.59752918
  -V(xc)+E(xc)   XCENC  =        39.79169882
  PAW double counting   =       446.98214403     -491.56101175
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -238.51440819
  atomic energy  EATOM  =       833.55263482
  ---------------------------------------------------
  free energy    TOTEN  =       -18.04635183 eV

  energy without entropy =      -18.04635183  energy(sigma->0) =      -18.04635183
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0320: real time    0.0321
    SETDIJ:  cpu time    0.5579: real time    0.5578
    TRIAL :  cpu time   26.5020: real time   26.4934
    CORREC:  cpu time   26.9759: real time   26.9667
    CHARGE:  cpu time    0.1600: real time    0.1603
    --------------------------------------------
      LOOP:  cpu time   54.2288: real time   54.2201

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1044539E-01  (-0.1480005E-02)
 number of electron      12.0000000 magnetization       0.0000000
 augmentation part        3.1750363 magnetization       0.0024809

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        38.74719745
  Ewald energy   TEWEN  =      -508.89950928
  -Hartree energ DENC   =      -175.79539803
  -exchange      EXHF   =        36.67498436
  -V(xc)+E(xc)   XCENC  =        39.85361926
  PAW double counting   =       448.22149884     -492.98890346
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -237.42292119
  atomic energy  EATOM  =       833.55263482
  ---------------------------------------------------
  free energy    TOTEN  =       -18.05679723 eV

  energy without entropy =      -18.05679723  energy(sigma->0) =      -18.05679723
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0320: real time    0.0321
    SETDIJ:  cpu time    0.5499: real time    0.5491
    TRIAL :  cpu time   26.5020: real time   26.4921
    CORREC:  cpu time   26.9749: real time   26.9626
    CHARGE:  cpu time    0.1600: real time    0.1604
    --------------------------------------------
      LOOP:  cpu time   54.2198: real time   54.2052

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1487433E-02  (-0.2326468E-03)
 number of electron      12.0000000 magnetization       0.0000000
 augmentation part        3.1754096 magnetization       0.0018525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        38.74719745
  Ewald energy   TEWEN  =      -508.89950928
  -Hartree energ DENC   =      -175.94624316
  -exchange      EXHF   =        36.69036588
  -V(xc)+E(xc)   XCENC  =        39.86261855
  PAW double counting   =       448.51910098     -493.33203976
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -237.25241015
  atomic energy  EATOM  =       833.55263482
  ---------------------------------------------------
  free energy    TOTEN  =       -18.05828466 eV

  energy without entropy =      -18.05828466  energy(sigma->0) =      -18.05828466
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0320: real time    0.0321
    SETDIJ:  cpu time    0.5409: real time    0.5406
    TRIAL :  cpu time   26.5110: real time   26.4986
    CORREC:  cpu time   26.9649: real time   26.9531
    CHARGE:  cpu time    0.1610: real time    0.1603
    --------------------------------------------
      LOOP:  cpu time   54.2108: real time   54.1934

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2318476E-03  (-0.7188823E-04)
 number of electron      12.0000000 magnetization       0.0000000
 augmentation part        3.1751550 magnetization       0.0011044

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        38.74719745
  Ewald energy   TEWEN  =      -508.89950928
  -Hartree energ DENC   =      -175.89496902
  -exchange      EXHF   =        36.69010080
  -V(xc)+E(xc)   XCENC  =        39.86017890
  PAW double counting   =       448.49168923     -493.31631603
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -237.28952336
  atomic energy  EATOM  =       833.55263482
  ---------------------------------------------------
  free energy    TOTEN  =       -18.05851651 eV

  energy without entropy =      -18.05851651  energy(sigma->0) =      -18.05851651
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.0320: real time    0.0321
    SETDIJ:  cpu time    0.5249: real time    0.5239
    TRIAL :  cpu time   26.5700: real time   26.5605
    CORREC:  cpu time   26.9529: real time   26.9410
    CHARGE:  cpu time    0.1610: real time    0.1606
    --------------------------------------------
      LOOP:  cpu time   54.2418: real time   54.4786

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6310894E-04  (-0.2890530E-04)
 number of electron      12.0000000 magnetization       0.0000000
 augmentation part        3.1751947 magnetization       0.0003842

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        38.74719745
  Ewald energy   TEWEN  =      -508.89950928
  -Hartree energ DENC   =      -175.90832557
  -exchange      EXHF   =        36.69163575
  -V(xc)+E(xc)   XCENC  =        39.86066534
  PAW double counting   =       448.52469891     -493.34531075
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -237.28226627
  atomic energy  EATOM  =       833.55263482
  ---------------------------------------------------
  free energy    TOTEN  =       -18.05857962 eV

  energy without entropy =      -18.05857962  energy(sigma->0) =      -18.05857962
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0955


 average (electrostatic) potential at core
  the test charge radii are     0.8577  0.7215
  (the norm of the test charge is              1.0000)
       1 -12.6156       2 -12.6156       3 -66.1791
 
 
 
 E-fermi :  -0.8992     XC(G=0):  -8.1760     alpha+bet :-14.1165


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -46.6793      1.00000
      2     -46.3329      1.00000
      3     -18.1911      1.00000
      4      -1.2387      1.00000
      5      -1.2387      1.00000
      6      -1.2385      1.00000
      7       5.7720      0.00000
      8      12.6904      0.00000
      9      12.6904      0.00000
     10      12.6905      0.00000
     11      19.9434      0.00000
     12      19.9434      0.00000
     13      19.9434      0.00000
     14      22.4294      0.00000
     15      22.4294      0.00000
     16      28.8089      0.00000
     17      29.6578      0.00000
     18      29.6578      0.00000
     19      29.6579      0.00000
     20      33.7246      0.00000
     21      48.3079      0.00000
     22      48.3080      0.00000
     23      48.3097      0.00000
     24      50.3923      0.00000

 k-point     2 :       0.1429    0.0000    0.0000
  band No.  band energies     occupation 
      1     -46.6591      1.00000
      2     -46.3475      1.00000
      3     -18.1491      1.00000
      4      -1.9250      1.00000
      5      -1.3401      1.00000
      6      -1.3399      1.00000
      7       6.3317      0.00000
      8      12.7383      0.00000
      9      12.9792      0.00000
     10      12.9793      0.00000
     11      18.3564      0.00000
     12      18.3565      0.00000
     13      20.6313      0.00000
     14      25.0750      0.00000
     15      25.0750      0.00000
     16      27.6376      0.00000
     17      29.6581      0.00000
     18      29.6582      0.00000
     19      31.0622      0.00000
     20      33.3309      0.00000
     21      43.9299      0.00000
     22      43.9299      0.00000
     23      47.9916      0.00000
     24      49.7699      0.00000

 k-point     3 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1     -46.6045      1.00000
      2     -46.3891      1.00000
      3     -18.0484      1.00000
      4      -3.2250      1.00000
      5      -1.5530      1.00000
      6      -1.5528      1.00000
      7       7.6508      0.00000
      8      12.3911      0.00000
      9      13.1652      0.00000
     10      13.1652      0.00000
     11      17.8162      0.00000
     12      17.8162      0.00000
     13      22.2742      0.00000
     14      26.6321      0.00000
     15      27.5471      0.00000
     16      27.5471      0.00000
     17      30.9877      0.00000
     18      30.9877      0.00000
     19      31.5350      0.00000
     20      34.5128      0.00000
     21      39.5810      0.00000
     22      39.5810      0.00000
     23      45.2648      0.00000
     24      50.4440      0.00000

 k-point     4 :       0.4286    0.0000    0.0000
  band No.  band energies     occupation 
      1     -46.5301      1.00000
      2     -46.4533      1.00000
      3     -17.9610      1.00000
      4      -4.1208      1.00000
      5      -1.7108      1.00000
      6      -1.7106      1.00000
      7       9.3290      0.00000
      8      11.1882      0.00000
      9      12.8482      0.00000
     10      12.8482      0.00000
     11      18.8099      0.00000
     12      18.8100      0.00000
     13      23.7961      0.00000
     14      26.3658      0.00000
     15      26.8031      0.00000
     16      26.8031      0.00000
     17      30.4719      0.00000
     18      34.3040      0.00000
     19      34.3041      0.00000
     20      38.0528      0.00000
     21      39.0271      0.00000
     22      39.0271      0.00000
     23      43.6292      0.00000
     24      44.5782      0.00000

 k-point     5 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -46.6535      1.00000
      2     -46.3512      1.00000
      3     -18.1362      1.00000
      4      -1.7617      1.00000
      5      -1.5564      1.00000
      6      -1.5563      1.00000
      7       6.3754      0.00000
      8      12.9399      0.00000
      9      12.9400      0.00000
     10      13.2805      0.00000
     11      16.3271      0.00000
     12      21.2996      0.00000
     13      21.2996      0.00000
     14      23.0211      0.00000
     15      24.8425      0.00000
     16      29.1904      0.00000
     17      29.1905      0.00000
     18      29.8502      0.00000
     19      31.4455      0.00000
     20      33.0874      0.00000
     21      43.4963      0.00000
     22      44.8292      0.00000
     23      44.8292      0.00000
     24      48.9188      0.00000

 k-point     6 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1     -46.6135      1.00000
      2     -46.3805      1.00000
      3     -18.0569      1.00000
      4      -2.7755      1.00000
      5      -1.8343      1.00000
      6      -1.6551      1.00000
      7       7.0809      0.00000
      8      12.7508      0.00000
      9      13.2127      0.00000
     10      14.0066      0.00000
     11      15.6188      0.00000
     12      20.6416      0.00000
     13      22.5213      0.00000
     14      24.9841      0.00000
     15      26.6047      0.00000
     16      28.4688      0.00000
     17      28.5929      0.00000
     18      32.0391      0.00000
     19      32.7274      0.00000
     20      33.9882      0.00000
     21      39.1225      0.00000
     22      41.2719      0.00000
     23      45.2126      0.00000
     24      47.3156      0.00000

 k-point     7 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1     -46.5502      1.00000
      2     -46.4325      1.00000
      3     -17.9645      1.00000
      4      -3.7762      1.00000
      5      -1.9659      1.00000
      6      -1.8743      1.00000
      7       8.2338      0.00000
      8      11.7875      0.00000
      9      13.2167      0.00000
     10      13.9592      0.00000
     11      17.1149      0.00000
     12      20.1756      0.00000
     13      23.5568      0.00000
     14      25.5765      0.00000
     15      27.2047      0.00000
     16      27.8100      0.00000
     17      31.0896      0.00000
     18      31.8127      0.00000
     19      35.3212      0.00000
     20      36.8717      0.00000
     21      37.4028      0.00000
     22      40.0718      0.00000
     23      44.4281      0.00000
     24      45.0753      0.00000

 k-point     8 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1     -46.4999      1.00000
      2     -46.4794      1.00000
      3     -17.9338      1.00000
      4      -4.0787      1.00000
      5      -2.0787      1.00000
      6      -1.8690      1.00000
      7       9.1550      0.00000
      8      10.8681      0.00000
      9      13.2733      0.00000
     10      13.7534      0.00000
     11      18.6848      0.00000
     12      19.0053      0.00000
     13      24.1417      0.00000
     14      26.3842      0.00000
     15      26.6262      0.00000
     16      27.1548      0.00000
     17      30.5436      0.00000
     18      33.9406      0.00000
     19      35.3176      0.00000
     20      37.9875      0.00000
     21      40.2506      0.00000
     22      40.2587      0.00000
     23      42.5106      0.00000
     24      43.8140      0.00000

 k-point     9 :      -0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1     -46.5705      1.00000
      2     -46.4156      1.00000
      3     -17.9918      1.00000
      4      -3.5400      1.00000
      5      -2.0933      1.00000
      6      -1.6097      1.00000
      7       8.2465      0.00000
      8      11.5257      0.00000
      9      13.6754      0.00000
     10      13.8775      0.00000
     11      16.3270      0.00000
     12      19.9993      0.00000
     13      23.3468      0.00000
     14      25.3269      0.00000
     15      27.7808      0.00000
     16      27.8064      0.00000
     17      30.0655      0.00000
     18      32.3669      0.00000
     19      35.1949      0.00000
     20      35.7613      0.00000
     21      36.9856      0.00000
     22      39.6518      0.00000
     23      45.1175      0.00000
     24      46.3964      0.00000

 k-point    10 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -46.6286      1.00000
      2     -46.3698      1.00000
      3     -18.0881      1.00000
      4      -2.5580      1.00000
      5      -1.8114      1.00000
      6      -1.3680      1.00000
      7       7.0326      0.00000
      8      12.4291      0.00000
      9      13.2317      0.00000
     10      13.8633      0.00000
     11      15.9151      0.00000
     12      19.6059      0.00000
     13      22.4523      0.00000
     14      24.1253      0.00000
     15      27.4784      0.00000
     16      28.3723      0.00000
     17      28.8269      0.00000
     18      31.3003      0.00000
     19      32.4592      0.00000
     20      32.8293      0.00000
     21      39.7080      0.00000
     22      42.8866      0.00000
     23      46.4795      0.00000
     24      47.7980      0.00000

 k-point    11 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1     -46.5955      1.00000
      2     -46.3914      1.00000
      3     -18.0122      1.00000
      4      -2.5637      1.00000
      5      -2.2091      1.00000
      6      -2.2090      1.00000
      7       6.4770      0.00000
      8      13.6786      0.00000
      9      13.6787      0.00000
     10      14.7388      0.00000
     11      14.8087      0.00000
     12      23.0432      0.00000
     13      24.3037      0.00000
     14      24.3038      0.00000
     15      24.7921      0.00000
     16      28.5559      0.00000
     17      28.5559      0.00000
     18      31.4051      0.00000
     19      33.1725      0.00000
     20      37.1078      0.00000
     21      37.2213      0.00000
     22      41.8291      0.00000
     23      41.8292      0.00000
     24      47.0058      0.00000

 k-point    12 :       0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1     -46.5563      1.00000
      2     -46.4215      1.00000
      3     -17.9435      1.00000
      4      -3.2142      1.00000
      5      -2.4006      1.00000
      6      -2.3719      1.00000
      7       6.5751      0.00000
      8      13.2554      0.00000
      9      13.9709      0.00000
     10      15.1537      0.00000
     11      16.1604      0.00000
     12      22.6433      0.00000
     13      22.6593      0.00000
     14      25.1617      0.00000
     15      27.8820      0.00000
     16      28.5311      0.00000
     17      30.1180      0.00000
     18      31.1396      0.00000
     19      34.8550      0.00000
     20      35.1427      0.00000
     21      38.5983      0.00000
     22      41.3852      0.00000
     23      42.0116      0.00000
     24      44.5391      0.00000

 k-point    13 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1     -46.5064      1.00000
      2     -46.4672      1.00000
      3     -17.9031      1.00000
      4      -3.6494      1.00000
      5      -2.6508      1.00000
      6      -2.2914      1.00000
      7       7.5461      0.00000
      8      12.0731      0.00000
      9      14.0272      0.00000
     10      15.1048      0.00000
     11      17.8762      0.00000
     12      20.0751      0.00000
     13      23.7899      0.00000
     14      25.8070      0.00000
     15      27.4020      0.00000
     16      27.9783      0.00000
     17      30.3202      0.00000
     18      35.3008      0.00000
     19      36.3008      0.00000
     20      36.5584      0.00000
     21      39.2033      0.00000
     22      39.8026      0.00000
     23      41.3972      0.00000
     24      43.1216      0.00000

 k-point    14 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1     -46.5206      1.00000
      2     -46.4567      1.00000
      3     -17.9258      1.00000
      4      -3.6807      1.00000
      5      -2.6460      1.00000
      6      -1.9496      1.00000
      7       8.5314      0.00000
      8      11.0153      0.00000
      9      14.1547      0.00000
     10      14.6428      0.00000
     11      17.3334      0.00000
     12      19.5402      0.00000
     13      24.1597      0.00000
     14      26.1669      0.00000
     15      27.0366      0.00000
     16      27.9859      0.00000
     17      29.7371      0.00000
     18      34.6982      0.00000
     19      35.3634      0.00000
     20      38.2339      0.00000
     21      39.5035      0.00000
     22      39.8478      0.00000
     23      42.3936      0.00000
     24      43.3800      0.00000

 k-point    15 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1     -46.5487      1.00000
      2     -46.4236      1.00000
      3     -17.9125      1.00000
      4      -2.9725      1.00000
      5      -2.6825      1.00000
      6      -2.6824      1.00000
      7       5.5406      0.00000
      8      14.4792      0.00000
      9      14.4793      0.00000
     10      15.6540      0.00000
     11      16.3591      0.00000
     12      21.4164      0.00000
     13      24.8186      0.00000
     14      24.8186      0.00000
     15      27.7290      0.00000
     16      29.6641      0.00000
     17      31.8586      0.00000
     18      32.0421      0.00000
     19      32.0422      0.00000
     20      34.3739      0.00000
     21      38.1739      0.00000
     22      38.1743      0.00000
     23      42.2816      0.00000
     24      43.7957      0.00000

 k-point    16 :      -0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1     -46.5307      1.00000
      2     -46.4396      1.00000
      3     -17.8938      1.00000
      4      -3.0329      1.00000
      5      -2.9884      1.00000
      6      -2.6371      1.00000
      7       5.9948      0.00000
      8      13.7368      0.00000
      9      14.4854      0.00000
     10      15.7601      0.00000
     11      17.0113      0.00000
     12      22.1369      0.00000
     13      22.7364      0.00000
     14      25.0056      0.00000
     15      28.5960      0.00000
     16      28.8971      0.00000
     17      31.7229      0.00000
     18      32.3275      0.00000
     19      35.7802      0.00000
     20      36.1962      0.00000
     21      37.1247      0.00000
     22      37.8545      0.00000
     23      41.3227      0.00000
     24      41.5339      0.00000

 k-point    17 :       0.4286    0.2857    0.1429
  band No.  band energies     occupation 
      1     -46.5725      1.00000
      2     -46.4116      1.00000
      3     -17.9828      1.00000
      4      -3.2394      1.00000
      5      -2.3461      1.00000
      6      -1.8512      1.00000
      7       7.4619      0.00000
      8      12.1075      0.00000
      9      13.9634      0.00000
     10      14.8685      0.00000
     11      15.4709      0.00000
     12      21.2936      0.00000
     13      23.3237      0.00000
     14      24.9078      0.00000
     15      27.9669      0.00000
     16      28.0642      0.00000
     17      28.9762      0.00000
     18      32.2911      0.00000
     19      34.3443      0.00000
     20      36.2464      0.00000
     21      37.8464      0.00000
     22      40.6760      0.00000
     23      42.7429      0.00000
     24      45.8655      0.00000

 k-point    18 :      -0.4286    0.2857    0.1429
  band No.  band energies     occupation 
      1     -46.5168      1.00000
      2     -46.4594      1.00000
      3     -17.9190      1.00000
      4      -3.7222      1.00000
      5      -2.4916      1.00000
      6      -2.1518      1.00000
      7       8.1653      0.00000
      8      11.2804      0.00000
      9      14.2703      0.00000
     10      14.6130      0.00000
     11      17.6410      0.00000
     12      19.8968      0.00000
     13      24.0793      0.00000
     14      25.9207      0.00000
     15      27.0488      0.00000
     16      27.4753      0.00000
     17      30.9238      0.00000
     18      33.5976      0.00000
     19      36.1771      0.00000
     20      37.3085      0.00000
     21      38.6467      0.00000
     22      41.1222      0.00000
     23      42.5497      0.00000
     24      43.1825      0.00000

 k-point    19 :      -0.4286    0.4286    0.1429
  band No.  band energies     occupation 
      1     -46.5272      1.00000
      2     -46.4449      1.00000
      3     -17.9012      1.00000
      4      -3.2401      1.00000
      5      -2.7422      1.00000
      6      -2.6393      1.00000
      7       6.7088      0.00000
      8      12.5816      0.00000
      9      14.7091      0.00000
     10      15.4813      0.00000
     11      17.1695      0.00000
     12      21.6333      0.00000
     13      23.0319      0.00000
     14      25.2760      0.00000
     15      27.7470      0.00000
     16      28.0955      0.00000
     17      31.6509      0.00000
     18      33.8484      0.00000
     19      34.5936      0.00000
     20      36.1135      0.00000
     21      39.2829      0.00000
     22      39.4192      0.00000
     23      42.0970      0.00000
     24      42.4105      0.00000

 k-point    20 :      -0.2857    0.4286    0.1429
  band No.  band energies     occupation 
      1     -46.4926      1.00000
      2     -46.4787      1.00000
      3     -17.8895      1.00000
      4      -3.3973      1.00000
      5      -2.8783      1.00000
      6      -2.5665      1.00000
      7       7.6568      0.00000
      8      11.4370      0.00000
      9      14.8432      0.00000
     10      15.2664      0.00000
     11      18.5823      0.00000
     12      19.5126      0.00000
     13      24.2086      0.00000
     14      25.8179      0.00000
     15      26.7382      0.00000
     16      27.1376      0.00000
     17      31.7784      0.00000
     18      36.1830      0.00000
     19      36.6545      0.00000
     20      37.3821      0.00000
     21      38.5953      0.00000
     22      40.3914      0.00000
     23      40.9604      0.00000
     24      41.8711      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -46.6796      1.00000
      2     -46.3332      1.00000
      3     -18.1865      1.00000
      4      -1.2332      1.00000
      5      -1.2332      1.00000
      6      -1.2330      1.00000
      7       5.7683      0.00000
      8      12.6874      0.00000
      9      12.6874      0.00000
     10      12.6874      0.00000
     11      19.9401      0.00000
     12      19.9401      0.00000
     13      19.9401      0.00000
     14      22.4266      0.00000
     15      22.4266      0.00000
     16      28.8043      0.00000
     17      29.6584      0.00000
     18      29.6584      0.00000
     19      29.6585      0.00000
     20      33.7224      0.00000
     21      48.3067      0.00000
     22      48.3067      0.00000
     23      48.3067      0.00000
     24      50.3809      0.00000

 k-point     2 :       0.1429    0.0000    0.0000
  band No.  band energies     occupation 
      1     -46.6594      1.00000
      2     -46.3477      1.00000
      3     -18.1444      1.00000
      4      -1.9207      1.00000
      5      -1.3347      1.00000
      6      -1.3345      1.00000
      7       6.3288      0.00000
      8      12.7359      0.00000
      9      12.9764      0.00000
     10      12.9764      0.00000
     11      18.3531      0.00000
     12      18.3532      0.00000
     13      20.6279      0.00000
     14      25.0725      0.00000
     15      25.0725      0.00000
     16      27.6359      0.00000
     17      29.6583      0.00000
     18      29.6584      0.00000
     19      31.0597      0.00000
     20      33.3288      0.00000
     21      43.9280      0.00000
     22      43.9280      0.00000
     23      47.9907      0.00000
     24      49.7684      0.00000

 k-point     3 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1     -46.6048      1.00000
      2     -46.3894      1.00000
      3     -18.0436      1.00000
      4      -3.2226      1.00000
      5      -1.5479      1.00000
      6      -1.5477      1.00000
      7       7.6489      0.00000
      8      12.3895      0.00000
      9      13.1622      0.00000
     10      13.1622      0.00000
     11      17.8136      0.00000
     12      17.8137      0.00000
     13      22.2709      0.00000
     14      26.6309      0.00000
     15      27.5459      0.00000
     16      27.5460      0.00000
     17      30.9859      0.00000
     18      30.9859      0.00000
     19      31.5325      0.00000
     20      34.5101      0.00000
     21      39.5793      0.00000
     22      39.5794      0.00000
     23      45.2632      0.00000
     24      50.4452      0.00000

 k-point     4 :       0.4286    0.0000    0.0000
  band No.  band energies     occupation 
      1     -46.5304      1.00000
      2     -46.4536      1.00000
      3     -17.9560      1.00000
      4      -4.1194      1.00000
      5      -1.7059      1.00000
      6      -1.7057      1.00000
      7       9.3279      0.00000
      8      11.1866      0.00000
      9      12.8448      0.00000
     10      12.8448      0.00000
     11      18.8087      0.00000
     12      18.8088      0.00000
     13      23.7934      0.00000
     14      26.3644      0.00000
     15      26.8009      0.00000
     16      26.8009      0.00000
     17      30.4696      0.00000
     18      34.3026      0.00000
     19      34.3026      0.00000
     20      38.0510      0.00000
     21      39.0253      0.00000
     22      39.0254      0.00000
     23      43.6266      0.00000
     24      44.5763      0.00000

 k-point     5 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -46.6539      1.00000
      2     -46.3514      1.00000
      3     -18.1315      1.00000
      4      -1.7573      1.00000
      5      -1.5514      1.00000
      6      -1.5513      1.00000
      7       6.3726      0.00000
      8      12.9376      0.00000
      9      12.9376      0.00000
     10      13.2774      0.00000
     11      16.3238      0.00000
     12      21.2963      0.00000
     13      21.2964      0.00000
     14      23.0183      0.00000
     15      24.8403      0.00000
     16      29.1906      0.00000
     17      29.1907      0.00000
     18      29.8480      0.00000
     19      31.4433      0.00000
     20      33.0853      0.00000
     21      43.4940      0.00000
     22      44.8276      0.00000
     23      44.8277      0.00000
     24      48.9174      0.00000

 k-point     6 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1     -46.6138      1.00000
      2     -46.3807      1.00000
      3     -18.0521      1.00000
      4      -2.7725      1.00000
      5      -1.8297      1.00000
      6      -1.6502      1.00000
      7       7.0786      0.00000
      8      12.7488      0.00000
      9      13.2106      0.00000
     10      14.0037      0.00000
     11      15.6162      0.00000
     12      20.6390      0.00000
     13      22.5181      0.00000
     14      24.9824      0.00000
     15      26.6020      0.00000
     16      28.4683      0.00000
     17      28.5921      0.00000
     18      32.0370      0.00000
     19      32.7255      0.00000
     20      33.9854      0.00000
     21      39.1206      0.00000
     22      41.2701      0.00000
     23      45.2108      0.00000
     24      47.3144      0.00000

 k-point     7 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1     -46.5505      1.00000
      2     -46.4327      1.00000
      3     -17.9596      1.00000
      4      -3.7744      1.00000
      5      -1.9613      1.00000
      6      -1.8696      1.00000
      7       8.2319      0.00000
      8      11.7856      0.00000
      9      13.2143      0.00000
     10      13.9569      0.00000
     11      17.1130      0.00000
     12      20.1741      0.00000
     13      23.5541      0.00000
     14      25.5748      0.00000
     15      27.2024      0.00000
     16      27.8088      0.00000
     17      31.0875      0.00000
     18      31.8105      0.00000
     19      35.3190      0.00000
     20      36.8698      0.00000
     21      37.4014      0.00000
     22      40.0695      0.00000
     23      44.4263      0.00000
     24      45.0733      0.00000

 k-point     8 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1     -46.5002      1.00000
      2     -46.4797      1.00000
      3     -17.9288      1.00000
      4      -4.0773      1.00000
      5      -2.0743      1.00000
      6      -1.8644      1.00000
      7       9.1538      0.00000
      8      10.8658      0.00000
      9      13.2704      0.00000
     10      13.7516      0.00000
     11      18.6833      0.00000
     12      19.0039      0.00000
     13      24.1393      0.00000
     14      26.3824      0.00000
     15      26.6241      0.00000
     16      27.1529      0.00000
     17      30.5414      0.00000
     18      33.9389      0.00000
     19      35.3161      0.00000
     20      37.9859      0.00000
     21      40.2485      0.00000
     22      40.2569      0.00000
     23      42.5088      0.00000
     24      43.8111      0.00000

 k-point     9 :      -0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1     -46.5708      1.00000
      2     -46.4159      1.00000
      3     -17.9869      1.00000
      4      -3.5379      1.00000
      5      -2.0890      1.00000
      6      -1.6046      1.00000
      7       8.2451      0.00000
      8      11.5232      0.00000
      9      13.6739      0.00000
     10      13.8744      0.00000
     11      16.3246      0.00000
     12      19.9976      0.00000
     13      23.3438      0.00000
     14      25.3248      0.00000
     15      27.7795      0.00000
     16      27.8057      0.00000
     17      30.0633      0.00000
     18      32.3648      0.00000
     19      35.1930      0.00000
     20      35.7588      0.00000
     21      36.9836      0.00000
     22      39.6500      0.00000
     23      45.1159      0.00000
     24      46.4016      0.00000

 k-point    10 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -46.6289      1.00000
      2     -46.3701      1.00000
      3     -18.0833      1.00000
      4      -2.5547      1.00000
      5      -1.8067      1.00000
      6      -1.3627      1.00000
      7       7.0304      0.00000
      8      12.4267      0.00000
      9      13.2297      0.00000
     10      13.8604      0.00000
     11      15.9118      0.00000
     12      19.6031      0.00000
     13      22.4492      0.00000
     14      24.1226      0.00000
     15      27.4774      0.00000
     16      28.3707      0.00000
     17      28.8267      0.00000
     18      31.2990      0.00000
     19      32.4559      0.00000
     20      32.8274      0.00000
     21      39.7062      0.00000
     22      42.8848      0.00000
     23      46.4774      0.00000
     24      47.7970      0.00000

 k-point    11 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1     -46.5958      1.00000
      2     -46.3917      1.00000
      3     -18.0073      1.00000
      4      -2.5603      1.00000
      5      -2.2049      1.00000
      6      -2.2048      1.00000
      7       6.4738      0.00000
      8      13.6775      0.00000
      9      13.6775      0.00000
     10      14.7369      0.00000
     11      14.8056      0.00000
     12      23.0413      0.00000
     13      24.3014      0.00000
     14      24.3014      0.00000
     15      24.7893      0.00000
     16      28.5544      0.00000
     17      28.5544      0.00000
     18      31.4034      0.00000
     19      33.1699      0.00000
     20      37.1053      0.00000
     21      37.2191      0.00000
     22      41.8277      0.00000
     23      41.8278      0.00000
     24      47.0030      0.00000

 k-point    12 :       0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1     -46.5566      1.00000
      2     -46.4217      1.00000
      3     -17.9385      1.00000
      4      -3.2116      1.00000
      5      -2.3967      1.00000
      6      -2.3679      1.00000
      7       6.5717      0.00000
      8      13.2544      0.00000
      9      13.9700      0.00000
     10      15.1528      0.00000
     11      16.1578      0.00000
     12      22.6413      0.00000
     13      22.6574      0.00000
     14      25.1600      0.00000
     15      27.8799      0.00000
     16      28.5292      0.00000
     17      30.1150      0.00000
     18      31.1376      0.00000
     19      34.8521      0.00000
     20      35.1407      0.00000
     21      38.5966      0.00000
     22      41.3834      0.00000
     23      42.0097      0.00000
     24      44.5379      0.00000

 k-point    13 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
      1     -46.5067      1.00000
      2     -46.4675      1.00000
      3     -17.8980      1.00000
      4      -3.6475      1.00000
      5      -2.6472      1.00000
      6      -2.2873      1.00000
      7       7.5435      0.00000
      8      12.0718      0.00000
      9      14.0259      0.00000
     10      15.1045      0.00000
     11      17.8737      0.00000
     12      20.0729      0.00000
     13      23.7880      0.00000
     14      25.8052      0.00000
     15      27.4003      0.00000
     16      27.9766      0.00000
     17      30.3177      0.00000
     18      35.2986      0.00000
     19      36.2987      0.00000
     20      36.5563      0.00000
     21      39.2015      0.00000
     22      39.8001      0.00000
     23      41.3950      0.00000
     24      43.1198      0.00000

 k-point    14 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
      1     -46.5209      1.00000
      2     -46.4570      1.00000
      3     -17.9207      1.00000
      4      -3.6789      1.00000
      5      -2.6424      1.00000
      6      -1.9450      1.00000
      7       8.5300      0.00000
      8      11.0129      0.00000
      9      14.1527      0.00000
     10      14.6424      0.00000
     11      17.3307      0.00000
     12      19.5382      0.00000
     13      24.1572      0.00000
     14      26.1653      0.00000
     15      27.0347      0.00000
     16      27.9850      0.00000
     17      29.7347      0.00000
     18      34.6959      0.00000
     19      35.3617      0.00000
     20      38.2319      0.00000
     21      39.5005      0.00000
     22      39.8462      0.00000
     23      42.3914      0.00000
     24      43.3775      0.00000

 k-point    15 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1     -46.5490      1.00000
      2     -46.4238      1.00000
      3     -17.9075      1.00000
      4      -2.9693      1.00000
      5      -2.6788      1.00000
      6      -2.6787      1.00000
      7       5.5361      0.00000
      8      14.4791      0.00000
      9      14.4792      0.00000
     10      15.6542      0.00000
     11      16.3560      0.00000
     12      21.4143      0.00000
     13      24.8170      0.00000
     14      24.8170      0.00000
     15      27.7264      0.00000
     16      29.6627      0.00000
     17      31.8560      0.00000
     18      32.0393      0.00000
     19      32.0393      0.00000
     20      34.3706      0.00000
     21      38.1718      0.00000
     22      38.1720      0.00000
     23      42.2790      0.00000
     24      43.7950      0.00000

 k-point    16 :      -0.4286    0.4286    0.0000
  band No.  band energies     occupation 
      1     -46.5310      1.00000
      2     -46.4399      1.00000
      3     -17.8887      1.00000
      4      -3.0299      1.00000
      5      -2.9852      1.00000
      6      -2.6334      1.00000
      7       5.9908      0.00000
      8      13.7363      0.00000
      9      14.4852      0.00000
     10      15.7605      0.00000
     11      17.0082      0.00000
     12      22.1350      0.00000
     13      22.7343      0.00000
     14      25.0039      0.00000
     15      28.5945      0.00000
     16      28.8951      0.00000
     17      31.7198      0.00000
     18      32.3249      0.00000
     19      35.7772      0.00000
     20      36.1941      0.00000
     21      37.1227      0.00000
     22      37.8512      0.00000
     23      41.3217      0.00000
     24      41.5312      0.00000

 k-point    17 :       0.4286    0.2857    0.1429
  band No.  band energies     occupation 
      1     -46.5728      1.00000
      2     -46.4118      1.00000
      3     -17.9778      1.00000
      4      -3.2370      1.00000
      5      -2.3421      1.00000
      6      -1.8466      1.00000
      7       7.4596      0.00000
      8      12.1054      0.00000
      9      13.9625      0.00000
     10      14.8666      0.00000
     11      15.4680      0.00000
     12      21.2917      0.00000
     13      23.3212      0.00000
     14      24.9056      0.00000
     15      27.9657      0.00000
     16      28.0626      0.00000
     17      28.9739      0.00000
     18      32.2892      0.00000
     19      34.3414      0.00000
     20      36.2448      0.00000
     21      37.8442      0.00000
     22      40.6743      0.00000
     23      42.7404      0.00000
     24      45.8643      0.00000

 k-point    18 :      -0.4286    0.2857    0.1429
  band No.  band energies     occupation 
      1     -46.5170      1.00000
      2     -46.4597      1.00000
      3     -17.9139      1.00000
      4      -3.7203      1.00000
      5      -2.4878      1.00000
      6      -2.1476      1.00000
      7       8.1635      0.00000
      8      11.2781      0.00000
      9      14.2692      0.00000
     10      14.6121      0.00000
     11      17.6386      0.00000
     12      19.8948      0.00000
     13      24.0771      0.00000
     14      25.9191      0.00000
     15      27.0465      0.00000
     16      27.4739      0.00000
     17      30.9216      0.00000
     18      33.5953      0.00000
     19      36.1753      0.00000
     20      37.3067      0.00000
     21      38.6443      0.00000
     22      41.1201      0.00000
     23      42.5487      0.00000
     24      43.1811      0.00000

 k-point    19 :      -0.4286    0.4286    0.1429
  band No.  band energies     occupation 
      1     -46.5275      1.00000
      2     -46.4451      1.00000
      3     -17.8962      1.00000
      4      -3.2375      1.00000
      5      -2.7386      1.00000
      6      -2.6358      1.00000
      7       6.7055      0.00000
      8      12.5802      0.00000
      9      14.7090      0.00000
     10      15.4813      0.00000
     11      17.1666      0.00000
     12      21.6310      0.00000
     13      23.0302      0.00000
     14      25.2744      0.00000
     15      27.7449      0.00000
     16      28.0937      0.00000
     17      31.6482      0.00000
     18      33.8456      0.00000
     19      34.5915      0.00000
     20      36.1109      0.00000
     21      39.2813      0.00000
     22      39.4165      0.00000
     23      42.0955      0.00000
     24      42.4088      0.00000

 k-point    20 :      -0.2857    0.4286    0.1429
  band No.  band energies     occupation 
      1     -46.4929      1.00000
      2     -46.4790      1.00000
      3     -17.8844      1.00000
      4      -3.3950      1.00000
      5      -2.8749      1.00000
      6      -2.5628      1.00000
      7       7.6546      0.00000
      8      11.4348      0.00000
      9      14.8429      0.00000
     10      15.2666      0.00000
     11      18.5796      0.00000
     12      19.5101      0.00000
     13      24.2068      0.00000
     14      25.8163      0.00000
     15      26.7363      0.00000
     16      27.1357      0.00000
     17      31.7760      0.00000
     18      36.1804      0.00000
     19      36.6521      0.00000
     20      37.3799      0.00000
     21      38.5931      0.00000
     22      40.3893      0.00000
     23      40.9594      0.00000
     24      41.8705      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-48.208   8.919  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  8.919  -0.461   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.000  -0.693   0.000   0.000   0.293   0.000   0.000
 -0.000   0.000   0.000  -0.693   0.000   0.000   0.293   0.000
 -0.000   0.000   0.000   0.000  -0.693   0.000   0.000   0.293
 -0.000   0.000   0.293   0.000   0.000   1.971   0.000   0.000
 -0.000   0.000   0.000   0.293   0.000   0.000   1.971   0.000
 -0.000   0.000   0.000   0.000   0.293   0.000   0.000   1.971
 pseudopotential strength for first ion, spin component:           2
-48.208   8.919  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  8.919  -0.461   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.000  -0.694   0.000   0.000   0.294   0.000   0.000
 -0.000   0.000   0.000  -0.694   0.000   0.000   0.294   0.000
 -0.000   0.000   0.000   0.000  -0.694   0.000   0.000   0.294
 -0.000   0.000   0.294   0.000   0.000   1.971   0.000   0.000
 -0.000   0.000   0.000   0.294   0.000   0.000   1.971   0.000
 -0.000   0.000   0.000   0.000   0.294   0.000   0.000   1.971
 total augmentation occupancy for first ion, spin component:           1
  2.018   0.141   0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.141   1.087   0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000   0.127  -0.000  -0.000  -0.023   0.000   0.000
 -0.000  -0.000  -0.000   0.127  -0.000   0.000  -0.023   0.000
 -0.000  -0.000  -0.000  -0.000   0.127   0.000   0.000  -0.023
  0.000  -0.000  -0.023   0.000   0.000   0.005  -0.000  -0.000
 -0.000  -0.000   0.000  -0.023   0.000  -0.000   0.005  -0.000
 -0.000  -0.000   0.000   0.000  -0.023  -0.000  -0.000   0.005
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        2.115   0.305   0.000   2.420
  2        2.115   0.305   0.000   2.420
  3        1.540   3.531   0.000   5.071
------------------------------------------------
tot        5.769   4.142   0.000   9.911
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000  -0.000   0.000  -0.000
  2       -0.000  -0.000   0.000  -0.000
  3        0.000   0.001   0.000   0.002
------------------------------------------------
tot       -0.000   0.001   0.000   0.001
 
    FORLOC:  cpu time    0.0050: real time    0.0049
    FORHF :  cpu time   94.1007: real time   94.0472
    FORNL :  cpu time    0.0950: real time    0.0952
    STRESS:  cpu time    0.2830: real time    0.2832
    OFIELD:  cpu time    0.0000: real time    0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    38.74720    38.74720    38.74720
  Ewald    -169.63328  -169.63328  -169.63328    -0.00000    -0.00000    -0.00000
  Hartree    58.64332    58.64332    58.64332     0.00005     0.00002     0.00000
  E(xc)     -41.77768   -41.77768   -41.77768     0.00001     0.00001     0.00001
  Local      16.72871    16.72871    16.72871    -0.00023    -0.00014    -0.00007
  n-local   -25.93801   -24.53042   -25.00898     0.27158    -0.28023    -0.18007
  augment    -8.06141    -8.06141    -8.06141     0.00003     0.00003     0.00004
  Kinetic   174.10402   177.21354   177.93812    -3.15178     3.67499     2.14741
  Fock      -45.89982   -45.96975   -45.97245     0.13544    -0.14216    -0.09092
  -------------------------------------------------------------------------------------
  Total      -0.04106    -0.04106    -0.04106    -0.00000     0.00000     0.00000
  in kB      -2.70819    -2.70819    -2.70819    -0.00000     0.00000     0.00000
  external pressure =       -2.71 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :       24.29
      direct lattice vectors                 reciprocal lattice vectors
    -2.298600000 -2.298600000  0.000000000    -0.217523710 -0.217523710  0.217523710
    -2.298600000  0.000000000 -2.298600000    -0.217523710  0.217523710 -0.217523710
     0.000000000 -2.298600000 -2.298600000     0.217523710 -0.217523710 -0.217523710

  length of vectors
     3.250711294  3.250711294  3.250711294     0.376762118  0.376762118  0.376762118


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.159E-04 -.219E-05 -.315E-04   0.720E-14 0.825E-14 -.231E-13   -.373E-16 -.104E-16 -.382E-16
   0.159E-04 0.219E-05 0.315E-04   -.772E-14 -.772E-14 0.241E-13   0.442E-16 0.486E-16 0.243E-16
   0.601E-07 0.229E-07 0.964E-08   0.303E-15 -.610E-15 -.793E-15   0.662E-23 -.662E-23 0.993E-23
 -----------------------------------------------------------------------------------------------
   0.604E-07 0.215E-07 0.110E-08   -.209E-15 -.789E-16 0.146E-15   0.694E-17 0.382E-16 -.139E-16
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -3.44790     -3.44790     -3.44790         0.000000      0.000000      0.000000
     -1.14930     -1.14930     -1.14930        -0.000000     -0.000000      0.000000
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -18.05857962 eV

  energy  without entropy=      -18.05857962  energy(sigma->0) =      -18.05857962
 


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


    POTLOK:  cpu time    0.5399: real time    0.5393

 Total magnetic moment S=     1.0000000

 Fermi contact (isotropic) hyperfine coupling parameter (MHz) 
 -------------------------------------------------------------
  ion      A_pw      A_1PS     A_1AE     A_1c      A_tot
 -------------------------------------------------------------
   1      -0.002    -0.002    -0.051     0.000    -0.052
   2      -0.002    -0.002    -0.051     0.000    -0.052
   3       0.056     0.056     0.321    -0.048     0.321
 -------------------------------------------------------------


 Dipolar hyperfine coupling parameters (MHz)
 ---------------------------------------------------------------------
  ion      A_xx      A_yy      A_zz      A_xy      A_xz      A_yz
 ---------------------------------------------------------------------
   1       0.000    -0.000    -0.000     0.000    -0.000     0.000
   2       0.000    -0.000    -0.000    -0.000    -0.000     0.000
   3       0.000    -0.000    -0.000    -0.000    -0.000    -0.000
 ---------------------------------------------------------------------


 Total hyperfine coupling parameters after diagonalization (MHz)
 (convention: |A_zz| > |A_xx| > |A_yy|)
 ----------------------------------------------------------------------
  ion      A_xx      A_yy      A_zz     asymmetry (A_yy - A_xx)/ A_zz 
 ----------------------------------------------------------------------
   1      -0.052    -0.052    -0.052      -0.000
   2      -0.052    -0.052    -0.052      -0.000
   3       0.321     0.321     0.321      -0.000
 ---------------------------------------------------------------------



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


 stress matrix after NEB project (eV)
     -0.04106      0.00000      0.00000
     -0.00000     -0.04106     -0.00000
      0.00000      0.00000     -0.04106
  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000
  Stress total and by dimension    0.071113    0.041057
     LOOP+:  cpu time  478.5153: real time  478.9216
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        2.115   0.305   0.000   2.420
  2        2.115   0.305   0.000   2.420
  3        1.540   3.531   0.000   5.071
------------------------------------------------
tot        5.769   4.142   0.000   9.911
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000  -0.000   0.000  -0.000
  2       -0.000  -0.000   0.000  -0.000
  3        0.000   0.001   0.000   0.002
------------------------------------------------
tot       -0.000   0.001   0.000   0.001
 

 total amount of memory used by VASP on root node    34828. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:       1740. kBytes
   fftplans  :        221. kBytes
   grid      :       1505. kBytes
   one-center:         18. kBytes
   HF        :          9. kBytes
   wavefun   :       1335. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      492.600
                            User time (sec):      489.482
                          System time (sec):        3.119
                         Elapsed time (sec):      493.580
  
                   Maximum memory used (kb):      184924.
                   Average memory used (kb):           0.
  
                          Minor page faults:        18402
                          Major page faults:           53
                 Voluntary context switches:         1458
