 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Nov 08 2019 15:13:29) complex          
  
 executed on             LinuxIFC date 2019.11.15  16:36:49
 running on   36 total cores
 distrk:  each k-point on   18 cores,    2 groups
 distr:  one band on NCORES_PER_BAND=   1 cores,   18 groups


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


 INCAR:
 POTCAR:    PAW_PBE Yb_2 06Sep2000                
 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,   NCORE=1            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)             |
|                                                                             |
 ----------------------------------------------------------------------------- 


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

 POTCAR:    PAW_PBE Yb_2 06Sep2000                
   VRHFIN =Yb : [core=Xe4]                                                      
   LEXCH  = PE                                                                  
   EATOM  =   572.3552 eV,   42.0669 Ry                                         
                                                                                
   TITEL  = PAW_PBE Yb_2 06Sep2000                                              
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.400    partial core radius                                     
   POMASS =  173.040; ZVAL   =    8.000    mass and valenz                      
   RCORE  =    3.100    outmost cutoff radius                                   
   RWIGS  =    3.300; RWIGS  =    1.746    wigner-seitz radius (au A)           
   ENMAX  =  112.578; ENMIN  =   84.433 eV                                      
   RCLOC  =    2.410    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  301.012                                                            
   DEXC   =    0.000                                                            
   RMAX   =    3.170    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    3.215    radius for radial grids                                 
   RDEPT  =    2.473    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
   14 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50    -61220.9726   2.0000                                         
     2  0  0.50    -10371.0425   2.0000                                         
     2  1  1.50     -9138.3712   6.0000                                         
     3  0  0.50     -2337.6588   2.0000                                         
     3  1  1.50     -1966.2680   6.0000                                         
     3  2  2.50     -1514.8100  10.0000                                         
     4  0  0.50      -459.9070   2.0000                                         
     4  1  1.50      -338.0537   6.0000                                         
     4  2  2.50      -177.8445  10.0000                                         
     4  3  2.50        -3.0334  14.0000                                         
     5  0  0.50       -54.9037   2.0000                                         
     6  0  0.50        -3.9192   2.0000                                         
     5  1  1.50       -27.4093   6.0000                                         
     5  2  2.50        -2.0436   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -3.9192173     23  3.100                                             
     0     13.6058260     23  3.100                                             
     1    -27.4092538     23  3.100                                             
     1    -28.7698364     23  3.100                                             
     2     -2.0435951     23  3.100                                             
     2      2.2720029     23  3.100                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE O 08Apr2002                   
   VRHFIN =O: s2p4                                                              
   LEXCH  = PE                                                                  
   EATOM  =   432.3788 eV,   31.7789 Ry                                         
                                                                                
   TITEL  = PAW_PBE O 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.520    outmost cutoff radius                                   
   RWIGS  =    1.550; RWIGS  =    0.820    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  605.392                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.553    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.550    radius for radial grids                                 
   RDEPT  =    1.329    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -514.6923   2.0000                                         
     2  0  0.50       -23.9615   2.0000                                         
     2  1  0.50        -9.0305   4.0000                                         
     3  2  1.50        -9.5241   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -23.9615318     23  1.200                                             
     0     -9.5240782     23  1.200                                             
     1     -9.0304911     23  1.520                                             
     1      8.1634956     23  1.520                                             
     2     -9.5240782      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 

 ----------------------------------------------------------------------------- 
|                                                                             |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      You enforced a specific xc-type in the INCAR file,                     |
|      a different type was found on the POTCAR file                          |
|          I HOPE YOU KNOW, WHAT YOU ARE  DOING                               |
|                                                                             |
 ----------------------------------------------------------------------------- 

  PAW_PBE Yb_2 06Sep2000                :
 energy of atom  1       EATOM= -572.3552
 kinetic energy error for atom=    0.0001 (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: Yb1 O1                                  
  positions in direct lattice
  velocities in cartesian coordinates
 exchange correlation table for  LEXCH =       14
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.000-   2 2.33   2 2.33   2 2.33   2 2.33   2 2.33   2 2.33
   2  0.500  0.500  0.500-   1 2.33   1 2.33   1 2.33   1 2.33   1 2.33   1 2.33
 
  LATTYP: Found a face centered cubic cell.
 ALAT       =     4.6549850871
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.3274925436,   2.3274925436)
 A2 = (   2.3274925436,   0.0000000000,   2.3274925436)
 A3 = (   2.3274925436,   2.3274925436,   0.0000000000)


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

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


 Subroutine GETGRP returns: Found 48 space group operations
 (whereof 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 .


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

 
 
 KPOINTS: Generated by vise. Mode: primitive_unifo

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000001     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2    -1.000000     0.000001     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     0.000000     0.000000    -1.000000     0.000000     0.000000     0.000000
    8    -1.000000    90.000000     0.000000     0.000000    -1.000000     0.000000     0.000000     0.000000
    9     1.000000   180.000000     0.000000     0.707107     0.707107     0.000000     0.000000     0.000000
   10    -1.000000   180.000000     0.000000     0.707107     0.707107     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     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
   14    -1.000000   180.000000     0.000000     0.000000     1.000000     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     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
   20    -1.000000    90.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
   21     1.000000    90.000000    -1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   22    -1.000000    90.000000    -1.000000     0.000000     0.000000     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     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   30    -1.000000   180.000000     1.000000     0.000000     0.000000     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     0.707107     0.707107     0.000000     0.000000     0.000000     0.000000
   34    -1.000000   180.000000     0.707107     0.707107     0.000000     0.000000     0.000000     0.000000
   35     1.000000    90.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   36    -1.000000    90.000000     1.000000     0.000000     0.000000     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     0.000000    -0.707107     0.707107     0.000000     0.000000     0.000000
   44    -1.000000   180.000000     0.000000    -0.707107     0.707107     0.000000     0.000000     0.000000
   45     1.000000   180.000000     0.707107    -0.707107     0.000000     0.000000     0.000000     0.000000
   46    -1.000000   180.000000     0.707107    -0.707107     0.000000     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     16 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.166667  0.000000  0.000000      8.000000
  0.333333  0.000000  0.000000      8.000000
  0.500000  0.000000  0.000000      4.000000
  0.166667  0.166667  0.000000      6.000000
  0.333333  0.166667  0.000000     24.000000
  0.500000  0.166667  0.000000     24.000000
 -0.333333  0.166667  0.000000     24.000000
 -0.166667  0.166667  0.000000     12.000000
  0.333333  0.333333  0.000000      6.000000
  0.500000  0.333333  0.000000     24.000000
 -0.333333  0.333333  0.000000     12.000000
  0.500000  0.500000  0.000000      3.000000
  0.500000  0.333333  0.166667     24.000000
 -0.333333  0.333333  0.166667     24.000000
 -0.333333  0.500000  0.166667     12.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 -0.035804  0.035804  0.035804      8.000000
 -0.071608  0.071608  0.071608      8.000000
 -0.107412  0.107412  0.107412      4.000000
  0.000000  0.000000  0.071608      6.000000
 -0.035804  0.035804  0.107412     24.000000
 -0.071608  0.071608  0.143216     24.000000
  0.107412 -0.107412 -0.035804     24.000000
  0.071608 -0.071608  0.000000     12.000000
  0.000000  0.000000  0.143216      6.000000
 -0.035804  0.035804  0.179020     24.000000
  0.143216 -0.143216 -0.000000     12.000000
  0.000000  0.000000  0.214823      3.000000
  0.000000  0.071608  0.143216     24.000000
  0.179020 -0.107412 -0.035804     24.000000
  0.214823 -0.143216 -0.000000     12.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     16   k-points in BZ     NKDIM =     16   number of bands    NBANDS=     18
   number of dos      NEDOS =    301   number of ions     NIONS =      2
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV =   5832
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  18439
   dimension x,y,z NGX =    18 NGY =   18 NGZ =   18
   dimension x,y,z NGXF=    36 NGYF=   36 NGZF=   36
   support grid    NGXF=    36 NGYF=   36 NGZF=   36
   ions per type =               1   1
   NGX,Y,Z   is equivalent  to a cutoff of   9.09,  9.09,  9.09 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  18.18, 18.18, 18.18 a.u.

 SYSTEM =  unknown system                          
 POSCAR =  Yb1 O1                                  

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = n         normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      0    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      T    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.   6.12  6.12  6.12*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  605.4 eV  augmentation charge cutoff
   NELM   =    100;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-06   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    6 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000
 Ionic relaxation
   EDIFFG = -.5E-02   stopping-criterion for IOM
   NSW    =     50    number of steps for IOM
   NBLOCK =      1;   KBLOCK =     50    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      3    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    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=  -0.248E-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 = 173.04 16.00
  Ionic Valenz
   ZVAL   =   8.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00
   NELECT =      14.0000    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  =   0.10  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.14E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      12.61        85.09
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.345507  2.542639 24.631830  1.810388
  Thomas-Fermi vector in A             =   2.473414
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =     12    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 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

 LDA+U is selected, type is set to LDAUTYPE =  2
   angular momentum for each species LDAUL =    -1    3
   U (eV)           for each species LDAUU =   0.0  5.0
   J (eV)           for each species LDAUJ =   0.0  0.0
 Exchange correlation treatment:
   GGA     =    PS    GGA type
   LEXCH   =    14    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
 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
   LLRAUG    =     F  two centre corrections for induced B field



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


 conjugate gradient relaxation of ions
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after 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           11
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.10


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


  energy-cutoff  :      520.00
  volume of cell :       25.22
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.327492544  2.327492544    -0.214823459  0.214823459  0.214823459
     2.327492544  0.000000000  2.327492544     0.214823459 -0.214823459  0.214823459
     2.327492544  2.327492544  0.000000000     0.214823459  0.214823459 -0.214823459

  length of vectors
     3.291571521  3.291571521  3.291571521     0.372085146  0.372085146  0.372085146


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :       26.78
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.374530000  2.374530000    -0.210567986  0.210567986  0.210567986
     2.374530000  0.000000000  2.374530000     0.210567986 -0.210567986  0.210567986
     2.374530000  2.374530000  0.000000000     0.210567986  0.210567986 -0.210567986

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: Generated by vise. Mode: primitive_unifo
   0.00000000  0.00000000  0.00000000       0.005
  -0.03580391  0.03580391  0.03580391       0.037
  -0.07160782  0.07160782  0.07160782       0.037
  -0.10741173  0.10741173  0.10741173       0.019
   0.00000000  0.00000000  0.07160782       0.028
  -0.03580391  0.03580391  0.10741173       0.111
  -0.07160782  0.07160782  0.14321564       0.111
   0.10741173 -0.10741173 -0.03580391       0.111
   0.07160782 -0.07160782  0.00000000       0.056
   0.00000000  0.00000000  0.14321564       0.028
  -0.03580391  0.03580391  0.17901955       0.111
   0.14321564 -0.14321564 -0.00000000       0.056
   0.00000000  0.00000000  0.21482346       0.014
   0.00000000  0.07160782  0.14321564       0.111
   0.17901955 -0.10741173 -0.03580391       0.111
   0.21482346 -0.14321564 -0.00000000       0.056
 
 k-points in reciprocal lattice and weights: Generated by vise. Mode: primitive_unifo
   0.00000000  0.00000000  0.00000000       0.005
   0.16666667  0.00000000  0.00000000       0.037
   0.33333333  0.00000000  0.00000000       0.037
   0.50000000  0.00000000  0.00000000       0.019
   0.16666667  0.16666667  0.00000000       0.028
   0.33333333  0.16666667  0.00000000       0.111
   0.50000000  0.16666667  0.00000000       0.111
  -0.33333333  0.16666667  0.00000000       0.111
  -0.16666667  0.16666667  0.00000000       0.056
   0.33333333  0.33333333  0.00000000       0.028
   0.50000000  0.33333333  0.00000000       0.111
  -0.33333333  0.33333333  0.00000000       0.056
   0.50000000  0.50000000  0.00000000       0.014
   0.50000000  0.33333333  0.16666667       0.111
  -0.33333333  0.33333333  0.16666667       0.111
  -0.33333333  0.50000000  0.16666667       0.056
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.00000000
   0.50000000  0.50000000  0.50000000
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   2.32749254  2.32749254  2.32749254
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:     645
 k-point  2 :   0.1667 0.0000 0.0000  plane waves:     673
 k-point  3 :   0.3333 0.0000 0.0000  plane waves:     664
 k-point  4 :   0.5000 0.0000 0.0000  plane waves:     700
 k-point  5 :   0.1667 0.1667 0.0000  plane waves:     681
 k-point  6 :   0.3333 0.1667 0.0000  plane waves:     675
 k-point  7 :   0.5000 0.1667 0.0000  plane waves:     678
 k-point  8 :  -0.3333 0.1667 0.0000  plane waves:     677
 k-point  9 :  -0.1667 0.1667 0.0000  plane waves:     674
 k-point 10 :   0.3333 0.3333 0.0000  plane waves:     680
 k-point 11 :   0.5000 0.3333 0.0000  plane waves:     686
 k-point 12 :  -0.3333 0.3333 0.0000  plane waves:     680
 k-point 13 :   0.5000 0.5000 0.0000  plane waves:     692
 k-point 14 :   0.5000 0.3333 0.1667  plane waves:     676
 k-point 15 :  -0.3333 0.3333 0.1667  plane waves:     682
 k-point 16 :  -0.3333 0.5000 0.1667  plane waves:     690

 maximum and minimum number of plane-waves per node :       700      645

 maximum number of plane-waves:       700
 maximum index in each direction: 
   IXMAX=    6   IYMAX=    6   IZMAX=    6
   IXMIN=   -6   IYMIN=   -6   IZMIN=   -6


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


 total amount of memory used by VASP MPI-rank0    33982. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       3257. kBytes
   fftplans  :        117. kBytes
   grid      :        389. kBytes
   one-center:         31. kBytes
   wavefun   :        188. kBytes
 
     INWAV:  cpu time    0.0280: real time    0.0347
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 13   NGY = 13   NGZ = 13
  (NGX  = 36   NGY  = 36   NGZ  = 36)
  gives a total of   2197 points

 charge density for first step will be calculated from the start-wavefunctions


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


 Maximum index for augmentation-charges          745 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.604
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.0040: real time    0.0013


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


    POTLOK:  cpu time    0.0040: real time    0.0065
    SETDIJ:  cpu time    0.1280: real time    0.1270
atom =   2  type =  2  l = 3
 
 onsite density matrix
 
spin component  1
 
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
 
spin component  2
 
  0.0000  0.0000  0.0000  0.0000 19.2672  1.6427-28.9219
  0.0000  0.0000  0.0000  0.0000 19.0213 -1.8641-31.3417
  0.0000  0.0000  0.0000  0.0000 18.2881 -5.4857-33.4018
  0.0000  0.0000  0.0000  0.0000 17.0809 -9.1595-35.0760
  0.0000  0.0000  0.0000  0.0000 15.4217-12.8227-36.3455
  0.0000  0.0000  0.0000  0.0000 13.3405-16.4136-37.1994
  0.0000  0.0000  0.0000  0.0000 10.8748-19.8728-37.6345
 
 occupancies and eigenvectors
 
  o =-53.3986  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.2311 -0.5239 -0.8198      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o = -5.7553  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.2099 -0.7960  0.5678      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o = -0.0000  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0000  0.3055 -0.9522  0.0000  0.0000 -0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0000  v =  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0000  v =  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0000  v =  0.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0000  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0000  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0000  v =  1.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0000  v =  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0000  v =  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0000  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -1.0000 -0.0000  0.0000 -0.0000 -0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0000  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.9522  0.3055 -0.0000  0.0000 -0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o = 20.5275  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0000 -0.0000 -0.9500 -0.3033 -0.0740      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
     EDDAV:  cpu time    0.0280: real time    0.0307
       DOS:  cpu time    0.0000: real time    0.0005
    CHARGE:  cpu time    0.0040: real time    0.0025
    MIXING:  cpu time    0.0000: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.1640: real time    0.1675

 eigenvalue-minimisations  :   576
 total energy-change (2. order) :-0.1393295E+02  (-0.1828956E-05)
 number of electron      13.9999980 magnetization 
 augmentation part        4.6727248 magnetization 

 Broyden mixing:
  rms(total) = 0.32884E-03    rms(broyden)= 0.32780E-03
  rms(prec ) = 0.71640E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       103.15706887
  Ewald energy   TEWEN  =      -870.95105502
  -Hartree energ DENC   =      -175.87817422
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        21.99419006
  PAW double counting   =      1273.06224216    -1235.24998319
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -133.61922943
  atomic energy  EATOM  =      1003.55198707
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93295370 eV

  energy without entropy =      -13.93295370  energy(sigma->0) =      -13.93295370


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




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


    POTLOK:  cpu time    0.0040: real time    0.0082
    SETDIJ:  cpu time    0.1280: real time    0.1285
atom =   2  type =  2  l = 3
 
 onsite density matrix
 
spin component  1
 
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
 
spin component  2
 
  0.0000  0.0000  0.0000  0.0000 19.2672  1.6427-28.9219
  0.0000  0.0000  0.0000  0.0000 19.0213 -1.8641-31.3417
  0.0000  0.0000  0.0000  0.0000 18.2881 -5.4857-33.4018
  0.0000  0.0000  0.0000  0.0000 17.0809 -9.1595-35.0760
  0.0000  0.0000  0.0000  0.0000 15.4217-12.8227-36.3455
  0.0000  0.0000  0.0000  0.0000 13.3405-16.4136-37.1994
  0.0000  0.0000  0.0000  0.0000 10.8748-19.8728-37.6345
 
 occupancies and eigenvectors
 
  o =-53.3986  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.2311 -0.5239 -0.8198      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o = -5.7553  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.2099 -0.7960  0.5678      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o = -0.0000  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0000  0.3055 -0.9522  0.0000  0.0000 -0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0000  v =  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0000  v =  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0000  v =  0.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0000  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0000  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0000  v =  1.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0000  v =  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0000  v =  0.0000  0.0000  1.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0000  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -1.0000 -0.0000  0.0000 -0.0000 -0.0000  0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o =  0.0000  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.9522  0.3055 -0.0000  0.0000 -0.0000      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
  o = 20.5275  v =  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 -0.0000 -0.0000 -0.9500 -0.3033 -0.0740      0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
     EDDAV:  cpu time    0.0400: real time    0.0395
       DOS:  cpu time    0.0000: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.1720: real time    0.1764

 eigenvalue-minimisations  :   684
 total energy-change (2. order) : 0.1289914E-07  (-0.8859951E-07)
 number of electron      13.9999980 magnetization 
 augmentation part        4.6727248 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       103.15706887
  Ewald energy   TEWEN  =      -870.95105502
  -Hartree energ DENC   =      -175.87400156
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        21.99387558
  PAW double counting   =      1273.08444947    -1235.27229948
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -133.62297860
  atomic energy  EATOM  =      1003.55198707
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.93295368 eV

  energy without entropy =      -13.93295368  energy(sigma->0) =      -13.93295368


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




 average (electrostatic) potential at core
  the test charge radii are     1.3169  0.7215
  (the norm of the test charge is              1.0000)
       1 -24.6004       2 -71.3465
 
 
 
 E-fermi :   1.4799     XC(G=0): -11.8541     alpha+bet :-12.7555


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -16.8096      2.00000
      2     -16.8096      2.00000
      3     -16.8096      2.00000
      4     -14.8494      2.00000
      5       1.0468      2.00000
      6       1.0469      2.00000
      7       1.0469      2.00000
      8       5.7048      0.00000
      9       8.1733      0.00000
     10       8.1733      0.00000
     11       8.1733      0.00000
     12      11.0520      0.00000
     13      11.0520      0.00000
     14      15.7875      0.00000
     15      30.4645      0.00000
     16      30.4648      0.00000
     17      30.4648      0.00000
     18      33.0440      0.00000

 k-point     2 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -17.6564      2.00000
      2     -16.8372      2.00000
      3     -16.8372      2.00000
      4     -13.9839      2.00000
      5      -0.0931      2.00000
      6       0.5433      2.00000
      7       0.5434      2.00000
      8       7.2268      0.00000
      9       7.9554      0.00000
     10       8.9111      0.00000
     11       8.9111      0.00000
     12      12.1086      0.00000
     13      12.1086      0.00000
     14      18.0425      0.00000
     15      26.8113      0.00000
     16      28.6393      0.00000
     17      28.6394      0.00000
     18      30.9897      0.00000

 k-point     3 :       0.3333    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.6663      2.00000
      2     -16.8914      2.00000
      3     -16.8914      2.00000
      4     -12.9255      2.00000
      5      -1.6908      2.00000
      6      -0.2863      2.00000
      7      -0.2863      2.00000
      8       8.4083      0.00000
      9       9.8319      0.00000
     10      10.7569      0.00000
     11      10.7569      0.00000
     12      14.4229      0.00000
     13      14.4229      0.00000
     14      20.3892      0.00000
     15      23.1714      0.00000
     16      23.1714      0.00000
     17      24.3632      0.00000
     18      28.2940      0.00000

 k-point     4 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.0527      2.00000
      2     -16.9180      2.00000
      3     -16.9180      2.00000
      4     -12.5077      2.00000
      5      -2.3540      2.00000
      6      -0.6416      2.00000
      7      -0.6416      2.00000
      8       9.0973      0.00000
      9      11.1131      0.00000
     10      12.0139      0.00000
     11      12.0139      0.00000
     12      16.4099      0.00000
     13      16.4100      0.00000
     14      18.8525      0.00000
     15      19.6518      0.00000
     16      19.6518      0.00000
     17      24.8865      0.00000
     18      29.9732      0.00000

 k-point     5 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -17.6327      2.00000
      2     -16.9346      2.00000
      3     -16.9346      2.00000
      4     -13.9301      2.00000
      5      -0.6008      2.00000
      6       0.8851      2.00000
      7       0.8852      2.00000
      8       6.7257      0.00000
      9       7.1851      0.00000
     10       9.7490      0.00000
     11       9.7490      0.00000
     12      11.5627      0.00000
     13      13.0714      0.00000
     14      18.6483      0.00000
     15      27.2068      0.00000
     16      27.2068      0.00000
     17      28.1140      0.00000
     18      30.3145      0.00000

 k-point     6 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1     -18.3066      2.00000
      2     -17.0237      2.00000
      3     -17.0173      2.00000
      4     -13.3743      2.00000
      5      -1.2166      2.00000
      6       0.1816      2.00000
      7       0.4128      2.00000
      8       6.5957      0.00000
      9       9.0487      0.00000
     10      11.2632      0.00000
     11      11.4965      0.00000
     12      13.0677      0.00000
     13      14.5661      0.00000
     14      21.0275      0.00000
     15      22.8404      0.00000
     16      23.3394      0.00000
     17      27.3351      0.00000
     18      29.2352      0.00000

 k-point     7 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -18.7749      2.00000
      2     -17.1618      2.00000
      3     -17.0171      2.00000
      4     -12.9403      2.00000
      5      -1.6269      2.00000
      6      -0.3449      2.00000
      7      -0.2661      2.00000
      8       8.0720      0.00000
      9      10.0083      0.00000
     10      12.5241      0.00000
     11      12.9739      0.00000
     12      15.6768      0.00000
     13      16.1553      0.00000
     14      17.5298      0.00000
     15      20.2683      0.00000
     16      22.4340      0.00000
     17      26.1760      0.00000
     18      29.3324      0.00000

 k-point     8 :      -0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1     -18.7022      2.00000
      2     -17.2339      2.00000
      3     -16.9215      2.00000
      4     -12.8975      2.00000
      5      -1.7530      2.00000
      6      -0.5189      2.00000
      7       0.0688      2.00000
      8       8.5201      0.00000
      9       9.7010      0.00000
     10      11.2116      0.00000
     11      12.2905      0.00000
     12      15.6466      0.00000
     13      15.9343      0.00000
     14      17.9881      0.00000
     15      21.6429      0.00000
     16      23.2956      0.00000
     17      26.2708      0.00000
     18      29.0267      0.00000

 k-point     9 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -18.1953      2.00000
      2     -17.0817      2.00000
      3     -16.8306      2.00000
      4     -13.3582      2.00000
      5      -1.1193      2.00000
      6      -0.1650      2.00000
      7       0.6302      2.00000
      8       7.6591      0.00000
      9       8.5114      0.00000
     10       9.4627      0.00000
     11      10.9101      0.00000
     12      13.0360      0.00000
     13      13.9660      0.00000
     14      20.6850      0.00000
     15      22.0905      0.00000
     16      27.0690      0.00000
     17      28.9958      0.00000
     18      29.1925      0.00000

 k-point    10 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -18.1380      2.00000
      2     -17.1799      2.00000
      3     -17.1799      2.00000
      4     -13.9288      2.00000
      5      -0.6465      2.00000
      6       0.8483      2.00000
      7       0.8484      2.00000
      8       4.9402      0.00000
      9       9.3804      0.00000
     10      12.7967      0.00000
     11      13.1256      0.00000
     12      13.1256      0.00000
     13      14.4465      0.00000
     14      20.7001      0.00000
     15      22.9949      0.00000
     16      22.9949      0.00000
     17      24.4321      0.00000
     18      29.5651      0.00000

 k-point    11 :       0.5000    0.3333    0.0000
  band No.  band energies     occupation 
      1     -18.1850      2.00000
      2     -17.4976      2.00000
      3     -17.2081      2.00000
      4     -13.9084      2.00000
      5      -0.1329      2.00000
      6       0.2999      2.00000
      7       0.5167      2.00000
      8       5.4609      0.00000
      9      10.9187      0.00000
     10      12.5809      0.00000
     11      13.7431      0.00000
     12      14.5176      0.00000
     13      16.4341      0.00000
     14      16.9543      0.00000
     15      21.4605      0.00000
     16      22.3617      0.00000
     17      27.5214      0.00000
     18      27.6569      0.00000

 k-point    12 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1     -18.3226      2.00000
      2     -17.7283      2.00000
      3     -17.0818      2.00000
      4     -13.3443      2.00000
      5      -1.0203      2.00000
      6      -0.1417      2.00000
      7       0.3306      2.00000
      8       7.6535      0.00000
      9       9.6858      0.00000
     10      12.7030      0.00000
     11      12.7818      0.00000
     12      15.5421      0.00000
     13      15.7818      0.00000
     14      19.8212      0.00000
     15      20.0928      0.00000
     16      22.8200      0.00000
     17      26.5756      0.00000
     18      27.2920      0.00000

 k-point    13 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -18.0887      2.00000
      2     -17.3002      2.00000
      3     -17.3002      2.00000
      4     -14.5239      2.00000
      5       0.4397      2.00000
      6       0.9289      2.00000
      7       0.9290      2.00000
      8       4.2785      0.00000
      9      11.1545      0.00000
     10      13.5844      0.00000
     11      13.7107      0.00000
     12      15.1061      0.00000
     13      15.1061      0.00000
     14      16.6986      0.00000
     15      21.5405      0.00000
     16      21.5406      0.00000
     17      27.3335      0.00000
     18      28.8916      0.00000

 k-point    14 :       0.5000    0.3333    0.1667
  band No.  band energies     occupation 
      1     -18.3948      2.00000
      2     -17.3680      2.00000
      3     -17.1024      2.00000
      4     -13.3615      2.00000
      5      -1.0477      2.00000
      6      -0.1713      2.00000
      7       0.4906      2.00000
      8       6.7329      0.00000
      9       9.8597      0.00000
     10      12.1244      0.00000
     11      12.6655      0.00000
     12      14.7514      0.00000
     13      16.1938      0.00000
     14      17.8733      0.00000
     15      21.8265      0.00000
     16      23.8394      0.00000
     17      26.5922      0.00000
     18      28.4909      0.00000

 k-point    15 :      -0.3333    0.3333    0.1667
  band No.  band energies     occupation 
      1     -18.3804      2.00000
      2     -17.5226      2.00000
      3     -17.2391      2.00000
      4     -13.3336      2.00000
      5      -1.0332      2.00000
      6       0.0426      2.00000
      7       0.1476      2.00000
      8       8.3902      0.00000
      9       8.4634      0.00000
     10      12.7696      0.00000
     11      13.6250      0.00000
     12      15.6279      0.00000
     13      16.0590      0.00000
     14      18.0835      0.00000
     15      21.1510      0.00000
     16      22.1025      0.00000
     17      27.2171      0.00000
     18      27.3317      0.00000

 k-point    16 :      -0.3333    0.5000    0.1667
  band No.  band energies     occupation 
      1     -17.9011      2.00000
      2     -17.6881      2.00000
      3     -17.5073      2.00000
      4     -13.8156      2.00000
      5      -0.3175      2.00000
      6       0.3800      2.00000
      7       0.5283      2.00000
      8       6.2041      0.00000
      9      10.1600      0.00000
     10      12.1242      0.00000
     11      14.9654      0.00000
     12      15.1289      0.00000
     13      15.7720      0.00000
     14      17.8927      0.00000
     15      20.4151      0.00000
     16      22.7122      0.00000
     17      26.5226      0.00000
     18      28.0096      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  3.792  -9.083  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -9.083  22.455   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000 -19.512   0.000   0.000 -18.292   0.000   0.000
 -0.000   0.000   0.000 -19.512   0.000   0.000 -18.292   0.000
  0.000  -0.000   0.000   0.000 -19.512   0.000   0.000 -18.292
 -0.000   0.000 -18.292   0.000   0.000 -17.200   0.000   0.000
 -0.000   0.000   0.000 -18.292   0.000   0.000 -17.200   0.000
  0.000  -0.000   0.000   0.000 -18.292   0.000   0.000 -17.200
 -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   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
 total augmentation occupancy for first ion, spin component:           1
  1.737   0.217   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
  0.217   0.030   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  13.527   0.000   0.000 -12.140  -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  13.527  -0.000   0.000 -12.140  -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  13.527   0.000  -0.000 -12.140   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000 -12.140   0.000   0.000  12.793   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 -12.140  -0.000  -0.000  12.793  -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 -12.140  -0.000  -0.000  12.793   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   0.654  -0.000  -0.000  -0.000   0.000  -0.361   0.000   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.654   0.000  -0.000  -0.000   0.000  -0.361  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   2.576   0.000   0.000  -0.000   0.000  -1.509
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.654   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   2.576   0.000   0.000   0.000
  0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.361   0.000   0.000   0.000   0.000   0.201  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.361   0.000   0.000   0.000  -0.000   0.201  -0.000
  0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -1.509   0.000   0.000   0.000  -0.000   0.899
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.361  -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  -1.509  -0.000   0.000   0.000


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


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.392   6.939   1.081   8.411
    2        1.550   3.482   0.000   5.031
--------------------------------------------------
tot          1.941  10.421   1.081  13.443
 
    CHARGE:  cpu time    0.0040: real time    0.0028
    FORLOC:  cpu time    0.0000: real time    0.0001
    FORNL :  cpu time    0.0040: real time    0.0031
    STRESS:  cpu time    0.0440: real time    0.0433
    FORCOR:  cpu time    0.0040: real time    0.0021
    FORHAR:  cpu time    0.0000: real time    0.0005
    MIXING:  cpu time    0.0000: real time    0.0003
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   103.15707   103.15707   103.15707
  Ewald    -290.31711  -290.31711  -290.31711     0.00000    -0.00000     0.00000
  Hartree    58.62539    58.62539    58.62539    -0.00000    -0.00000    -0.00000
  E(xc)     -63.53409   -63.53409   -63.53409    -0.00000    -0.00000    -0.00000
  Local      28.62152    28.62152    28.62152     0.00008     0.00008     0.00008
  n-local   -37.35891   -37.17674   -37.41689     1.97777    -1.83947     1.33592
  augment    23.33102    23.33102    23.33102    -0.00002    -0.00002    -0.00002
  Kinetic   179.09528   175.86368   177.34448     6.22343    -5.52559     4.10640
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.00076     0.00076     0.00076     0.00000     0.00000     0.00000
  in kB       0.04851     0.04851     0.04851     0.00000     0.00000     0.00000
  external pressure =        0.05 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :       25.22
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.327492544  2.327492544    -0.214823459  0.214823459  0.214823459
     2.327492544  0.000000000  2.327492544     0.214823459 -0.214823459  0.214823459
     2.327492544  2.327492544  0.000000000     0.214823459  0.214823459 -0.214823459

  length of vectors
     3.291571521  3.291571521  3.291571521     0.372085146  0.372085146  0.372085146


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.455E-14 -.320E-14 -.184E-14   0.495E-15 0.166E-14 -.593E-14   0.258E-25 0.258E-25 0.000E+00   0.785E-15 0.235E-14 -.144E-14
   -.463E-12 0.137E-12 -.706E-13   -.315E-15 -.127E-14 0.495E-14   0.000E+00 0.258E-24 -.620E-24   0.490E-14 0.595E-14 -.495E-16
 -----------------------------------------------------------------------------------------------
   -.468E-12 0.134E-12 -.725E-13   0.181E-15 0.392E-15 -.979E-15   0.258E-25 0.284E-24 -.620E-24   0.568E-14 0.830E-14 -.149E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000000      0.000000
      2.32749      2.32749      2.32749        -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  =       -13.93295368 eV

  energy  without entropy=      -13.93295368  energy(sigma->0) =      -13.93295368
 


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


    POTLOK:  cpu time    0.1160: real time    0.1170


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




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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time    0.6560: real time    0.6961
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.392   6.939   1.081   8.411
    2        1.550   3.482   0.000   5.031
--------------------------------------------------
tot          1.941  10.421   1.081  13.443
 

 total amount of memory used by VASP MPI-rank0    33982. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       3257. kBytes
   fftplans  :        117. kBytes
   grid      :        389. kBytes
   one-center:         31. kBytes
   wavefun   :        188. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        1.212
                            User time (sec):        1.172
                          System time (sec):        0.040
                         Elapsed time (sec):        1.352
  
                   Maximum memory used (kb):       59764.
                   Average memory used (kb):           0.
  
                          Minor page faults:         7063
                          Major page faults:            0
                 Voluntary context switches:          646
