 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.27  11:09:13
 running on   32 total cores
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORES_PER_BAND=   8 cores,    2 groups


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


 INCAR:
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE N 08Apr2002                   

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

 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  644.873                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508458     23  1.200                                             
     0     -8.2022199     23  1.200                                             
     1     -5.2854383     23  1.500                                             
     1     34.0145650     23  1.500                                             
     2     -5.4423304      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE N 08Apr2002                   
   VRHFIN =N: s2p3                                                              
   LEXCH  = PE                                                                  
   EATOM  =   264.5486 eV,   19.4438 Ry                                         
                                                                                
   TITEL  = PAW_PBE N 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   14.001; ZVAL   =    5.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.400; RWIGS  =    0.741    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   =  627.112                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.514    radius for radial grids                                 
   RDEPT  =    1.338    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -384.7179   2.0000                                         
     2  0  0.50       -18.5828   2.0000                                         
     2  1  0.50        -7.0898   3.0000                                         
     3  2  1.50        -6.8029   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -18.5828119     23  1.200                                             
     0    -13.5018863     23  1.200                                             
     1     -7.0897853     23  1.500                                             
     1      9.5240782     23  1.500                                             
     2     -6.8029130      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
  PAW_PBE C 08Apr2002                   :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0016 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0002 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  3       EATOM= -264.5486
 kinetic energy error for atom=    0.0029 (will be added to EATOM!!)
 
 
 POSCAR: findsym-output                          
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.000  0.032  0.584-   3 1.13   6 1.46   6 1.46   5 1.49
   2  0.500  0.968  0.084-   4 1.13   5 1.46   5 1.46   6 1.49
   3  0.000  0.123  0.649-   1 1.13
   4  0.500  0.877  0.149-   2 1.13
   5  0.000  0.024  0.215-   2 1.46   2 1.46   1 1.49
   6  0.500  0.976  0.715-   1 1.46   1 1.46   2 1.49
 
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     2.3795399666
 B/A-ratio  =     1.6892172086
 C/A-ratio  =     5.0429915733
  
  Lattice vectors:
  
 A1 = (  -2.3795399666,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000,  -4.0195598602)
 A3 = (   0.0000000000, -12.0000000000,   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 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1h.
 The point group associated with its full space group is C_2v.


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 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1h.
 The point group associated with its full space group is C_2v.


 Subroutine INISYM returns: Found  4 space group operations
 (whereof  2 operations are pure point group operations),
 and found     1 'primitive' translations

 
 

Automatic generation of k-mesh.
 generate k-points for:    7    2    4
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   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    3    -1.000000   180.000000     0.000000     1.000000     0.000000    -0.500000     0.000000    -0.500000
    4     1.000000   179.999999     0.000000     0.000000     1.000000    -0.500000     0.000000    -0.500000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     24 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.142857  0.000000  0.000000      2.000000
  0.285714  0.000000  0.000000      2.000000
  0.428571  0.000000  0.000000      2.000000
  0.000000  0.500000  0.000000      1.000000
  0.142857  0.500000  0.000000      2.000000
  0.285714  0.500000  0.000000      2.000000
  0.428571  0.500000  0.000000      2.000000
  0.000000  0.000000  0.250000      2.000000
  0.142857  0.000000  0.250000      4.000000
  0.285714  0.000000  0.250000      4.000000
  0.428571  0.000000  0.250000      4.000000
  0.000000  0.500000  0.250000      2.000000
  0.142857  0.500000  0.250000      4.000000
  0.285714  0.500000  0.250000      4.000000
  0.428571  0.500000  0.250000      4.000000
  0.000000  0.000000  0.500000      1.000000
  0.142857  0.000000  0.500000      2.000000
  0.285714  0.000000  0.500000      2.000000
  0.428571  0.000000  0.500000      2.000000
  0.000000  0.500000  0.500000      1.000000
  0.142857  0.500000  0.500000      2.000000
  0.285714  0.500000  0.500000      2.000000
  0.428571  0.500000  0.500000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.060036  0.000000  0.000000      2.000000
  0.120071  0.000000  0.000000      2.000000
  0.180107  0.000000  0.000000      2.000000
  0.000000  0.041667  0.000000      1.000000
  0.060036  0.041667  0.000000      2.000000
  0.120071  0.041667  0.000000      2.000000
  0.180107  0.041667  0.000000      2.000000
  0.000000  0.000000  0.062196      2.000000
  0.060036  0.000000  0.062196      4.000000
  0.120071  0.000000  0.062196      4.000000
  0.180107  0.000000  0.062196      4.000000
  0.000000  0.041667  0.062196      2.000000
  0.060036  0.041667  0.062196      4.000000
  0.120071  0.041667  0.062196      4.000000
  0.180107  0.041667  0.062196      4.000000
  0.000000  0.000000  0.124392      1.000000
  0.060036  0.000000  0.124392      2.000000
  0.120071  0.000000  0.124392      2.000000
  0.180107  0.000000  0.124392      2.000000
  0.000000  0.041667  0.124392      1.000000
  0.060036  0.041667  0.124392      2.000000
  0.120071  0.041667  0.124392      2.000000
  0.180107  0.041667  0.124392      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     24   k-points in BZ     NKDIM =     24   number of bands    NBANDS=     14
   number of dos      NEDOS =    301   number of ions     NIONS =      6
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = 107520
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  11726
   dimension x,y,z NGX =    24 NGY =  112 NGZ =   40
   dimension x,y,z NGXF=    48 NGYF=  224 NGZF=   80
   support grid    NGXF=    48 NGYF=  224 NGZF=   80
   ions per type =               2   2   2
   NGX,Y,Z   is equivalent  to a cutoff of  16.77, 15.52, 16.54 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.54, 31.03, 33.09 a.u.

 SYSTEM =  local optimisation                      
 POSCAR =  findsym-output                          

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  800.0 eV  58.80 Ry    7.67 a.u.   5.49 27.67  9.27*2*pi/ulx,y,z
   ENINI  =  800.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-07   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-06   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      3    stress and relaxation
   IWAVPR =     10    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=  -0.129E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  12.01  1.00 14.00
  Ionic Valenz
   ZVAL   =   4.00  1.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =      20.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     0;   SIGMA  =   0.01  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     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 = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.18E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      19.13       129.09
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.914395  1.727956 11.376083  0.836118
  Thomas-Fermi vector in A             =   2.039017
 
 Write flags
   LWAVE        =      F    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       =      0    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

 Exchange correlation treatment:
   GGA     =    --    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (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



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


 Static calculation
 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            4
 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  =   0.01


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


  energy-cutoff  :      800.00
  volume of cell :      114.78
      direct lattice vectors                 reciprocal lattice vectors
     2.379539967  0.000000000  0.000000000     0.420249298  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000  4.019559860     0.000000000  0.000000000  0.248783458

  length of vectors
     2.379539967 12.000000000  4.019559860     0.420249298  0.083333333  0.248783458


 
 k-points in units of 2pi/SCALE and weight: read from INCAR                         
   0.00000000  0.00000000  0.00000000       0.018
   0.06003561  0.00000000  0.00000000       0.036
   0.12007123  0.00000000  0.00000000       0.036
   0.18010684  0.00000000  0.00000000       0.036
   0.00000000  0.04166667  0.00000000       0.018
   0.06003561  0.04166667  0.00000000       0.036
   0.12007123  0.04166667  0.00000000       0.036
   0.18010684  0.04166667  0.00000000       0.036
   0.00000000  0.00000000  0.06219586       0.036
   0.06003561  0.00000000  0.06219586       0.071
   0.12007123  0.00000000  0.06219586       0.071
   0.18010684  0.00000000  0.06219586       0.071
   0.00000000  0.04166667  0.06219586       0.036
   0.06003561  0.04166667  0.06219586       0.071
   0.12007123  0.04166667  0.06219586       0.071
   0.18010684  0.04166667  0.06219586       0.071
   0.00000000  0.00000000  0.12439173       0.018
   0.06003561  0.00000000  0.12439173       0.036
   0.12007123  0.00000000  0.12439173       0.036
   0.18010684  0.00000000  0.12439173       0.036
   0.00000000  0.04166667  0.12439173       0.018
   0.06003561  0.04166667  0.12439173       0.036
   0.12007123  0.04166667  0.12439173       0.036
   0.18010684  0.04166667  0.12439173       0.036
 
 k-points in reciprocal lattice and weights: read from INCAR                         
   0.00000000  0.00000000  0.00000000       0.018
   0.14285714  0.00000000  0.00000000       0.036
   0.28571429  0.00000000  0.00000000       0.036
   0.42857143  0.00000000  0.00000000       0.036
   0.00000000  0.50000000  0.00000000       0.018
   0.14285714  0.50000000  0.00000000       0.036
   0.28571429  0.50000000  0.00000000       0.036
   0.42857143  0.50000000  0.00000000       0.036
   0.00000000  0.00000000  0.25000000       0.036
   0.14285714  0.00000000  0.25000000       0.071
   0.28571429  0.00000000  0.25000000       0.071
   0.42857143  0.00000000  0.25000000       0.071
   0.00000000  0.50000000  0.25000000       0.036
   0.14285714  0.50000000  0.25000000       0.071
   0.28571429  0.50000000  0.25000000       0.071
   0.42857143  0.50000000  0.25000000       0.071
   0.00000000  0.00000000  0.50000000       0.018
   0.14285714  0.00000000  0.50000000       0.036
   0.28571429  0.00000000  0.50000000       0.036
   0.42857143  0.00000000  0.50000000       0.036
   0.00000000  0.50000000  0.50000000       0.018
   0.14285714  0.50000000  0.50000000       0.036
   0.28571429  0.50000000  0.50000000       0.036
   0.42857143  0.50000000  0.50000000       0.036
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.03203566  0.58353001
   0.50000000  0.96796434  0.08353001
   0.00000000  0.12326084  0.64862001
   0.50000000  0.87673916  0.14862001
   0.00000000  0.02371056  0.21475001
   0.50000000  0.97628944  0.71474999
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.38442790  2.34553380
   1.18976998 11.61557210  0.33575387
   0.00000000  1.47913011  2.60716695
   1.18976998 10.52086989  0.59738702
   0.00000000  0.28452668  0.86320051
   1.18976998 11.71547332  2.87298038
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:    5939
 k-point  2 :   0.1429 0.0000 0.0000  plane waves:    5921
 k-point  3 :   0.2857 0.0000 0.0000  plane waves:    5891
 k-point  4 :   0.4286 0.0000 0.0000  plane waves:    5879
 k-point  5 :   0.0000 0.5000 0.0000  plane waves:    5940
 k-point  6 :   0.1429 0.5000 0.0000  plane waves:    5934
 k-point  7 :   0.2857 0.5000 0.0000  plane waves:    5886
 k-point  8 :   0.4286 0.5000 0.0000  plane waves:    5886
 k-point  9 :   0.0000 0.0000 0.2500  plane waves:    5931
 k-point 10 :   0.1429 0.0000 0.2500  plane waves:    5908
 k-point 11 :   0.2857 0.0000 0.2500  plane waves:    5905
 k-point 12 :   0.4286 0.0000 0.2500  plane waves:    5851
 k-point 13 :   0.0000 0.5000 0.2500  plane waves:    5906
 k-point 14 :   0.1429 0.5000 0.2500  plane waves:    5914
 k-point 15 :   0.2857 0.5000 0.2500  plane waves:    5892
 k-point 16 :   0.4286 0.5000 0.2500  plane waves:    5856
 k-point 17 :   0.0000 0.0000 0.5000  plane waves:    5910
 k-point 18 :   0.1429 0.0000 0.5000  plane waves:    5930
 k-point 19 :   0.2857 0.0000 0.5000  plane waves:    5886
 k-point 20 :   0.4286 0.0000 0.5000  plane waves:    5878
 k-point 21 :   0.0000 0.5000 0.5000  plane waves:    5932
 k-point 22 :   0.1429 0.5000 0.5000  plane waves:    5916
 k-point 23 :   0.2857 0.5000 0.5000  plane waves:    5900
 k-point 24 :   0.4286 0.5000 0.5000  plane waves:    5860

 maximum and minimum number of plane-waves per node :       767      716

 maximum number of plane-waves:      5940
 maximum index in each direction: 
   IXMAX=    5   IYMAX=   27   IZMAX=    9
   IXMIN=   -5   IYMIN=  -28   IZMIN=   -9


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


 total amount of memory used by VASP MPI-rank0    42009. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       3612. kBytes
   fftplans  :       2261. kBytes
   grid      :       4048. kBytes
   one-center:          3. kBytes
   wavefun   :       2085. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 11   NGY = 55   NGZ = 19
  (NGX  = 48   NGY  =224   NGZ  = 80)
  gives a total of  11495 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      20.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          806 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.365
 Maximum number of real-space cells 5x 1x 3
 Maximum number of reciprocal cells 2x 6x 2

    FEWALD:  cpu time    0.0014: real time    0.0014


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


    POTLOK:  cpu time    0.0267: real time    0.0294
    SETDIJ:  cpu time    0.0006: real time    0.0007
     EDDAV:  cpu time    0.1550: real time    0.1583
       DOS:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.1828: real time    0.1890

 eigenvalue-minimisations  :   672
 total energy-change (2. order) : 0.1684665E+03  (-0.1073998E+04)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.51609110
  Ewald energy   TEWEN  =      1720.07930245
  -Hartree energ DENC   =     -2416.56748375
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22951223
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00040299
  eigenvalues    EBANDS =       -67.62864254
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       168.46645741 eV

  energy without entropy =      168.46686041  energy(sigma->0) =      168.46665891


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




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


     EDDAV:  cpu time    0.1995: real time    0.2001
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1997: real time    0.2003

 eigenvalue-minimisations  :  1014
 total energy-change (2. order) :-0.1915495E+03  (-0.1810646E+03)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.51609110
  Ewald energy   TEWEN  =      1720.07930245
  -Hartree energ DENC   =     -2416.56748375
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22951223
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -259.17858225
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.08307930 eV

  energy without entropy =      -23.08307930  energy(sigma->0) =      -23.08307930


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




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


     EDDAV:  cpu time    0.1740: real time    0.1745
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1741: real time    0.1747

 eigenvalue-minimisations  :   846
 total energy-change (2. order) :-0.1958114E+02  (-0.1953762E+02)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.51609110
  Ewald energy   TEWEN  =      1720.07930245
  -Hartree energ DENC   =     -2416.56748375
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22951223
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -278.75972465
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.66422170 eV

  energy without entropy =      -42.66422170  energy(sigma->0) =      -42.66422170


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




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


     EDDAV:  cpu time    0.1869: real time    0.1875
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1871: real time    0.1877

 eigenvalue-minimisations  :   966
 total energy-change (2. order) :-0.3238861E+00  (-0.3231809E+00)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.51609110
  Ewald energy   TEWEN  =      1720.07930245
  -Hartree energ DENC   =     -2416.56748375
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22951223
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -279.08361070
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.98810775 eV

  energy without entropy =      -42.98810775  energy(sigma->0) =      -42.98810775


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




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


     EDDAV:  cpu time    0.1802: real time    0.1808
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0213: real time    0.0217
    MIXING:  cpu time    0.0019: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    0.2037: real time    0.2051

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.8194057E-02  (-0.8191215E-02)
 number of electron      20.0000001 magnetization 
 augmentation part        0.7706701 magnetization 

 Broyden mixing:
  rms(total) = 0.10406E+01    rms(broyden)= 0.10406E+01
  rms(prec ) = 0.11947E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.51609110
  Ewald energy   TEWEN  =      1720.07930245
  -Hartree energ DENC   =     -2416.56748375
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22951223
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -279.09180476
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.99630181 eV

  energy without entropy =      -42.99630181  energy(sigma->0) =      -42.99630181


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




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


    POTLOK:  cpu time    0.0236: real time    0.0238
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1933: real time    0.1939
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0205: real time    0.0206
    MIXING:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    0.2411: real time    0.2421

 eigenvalue-minimisations  :   980
 total energy-change (2. order) : 0.1641500E+01  (-0.3179168E+00)
 number of electron      20.0000001 magnetization 
 augmentation part        0.7054989 magnetization 

 Broyden mixing:
  rms(total) = 0.55201E+00    rms(broyden)= 0.55201E+00
  rms(prec ) = 0.61667E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6414
  1.6414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.51609110
  Ewald energy   TEWEN  =      1720.07930245
  -Hartree energ DENC   =     -2440.32707411
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        73.52732313
  PAW double counting   =       989.11414420     -993.03416937
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -254.60703523
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.35480155 eV

  energy without entropy =      -41.35480155  energy(sigma->0) =      -41.35480155


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




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


    POTLOK:  cpu time    0.0237: real time    0.0239
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1992: real time    0.1997
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0223: real time    0.0224
    MIXING:  cpu time    0.0017: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time    0.2485: real time    0.2493

 eigenvalue-minimisations  :   942
 total energy-change (2. order) : 0.3888659E+00  (-0.7042388E-01)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6906762 magnetization 

 Broyden mixing:
  rms(total) = 0.21758E+00    rms(broyden)= 0.21758E+00
  rms(prec ) = 0.23771E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7697
  1.1791  2.3603

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.51609110
  Ewald energy   TEWEN  =      1720.07930245
  -Hartree energ DENC   =     -2457.44867462
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.47009217
  PAW double counting   =      1428.66369708    -1432.84386533
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -237.77919479
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.96593566 eV

  energy without entropy =      -40.96593566  energy(sigma->0) =      -40.96593566


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




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


    POTLOK:  cpu time    0.0247: real time    0.0249
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.1790: real time    0.1796
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0207: real time    0.0208
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    0.2276: real time    0.2286

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.3685338E-01  (-0.9977346E-02)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6895761 magnetization 

 Broyden mixing:
  rms(total) = 0.56558E-01    rms(broyden)= 0.56558E-01
  rms(prec ) = 0.70261E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7388
  1.1176  2.3470  1.7517

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.51609110
  Ewald energy   TEWEN  =      1720.07930245
  -Hartree energ DENC   =     -2465.12607030
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.85022254
  PAW double counting   =      1706.94696658    -1711.22081338
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -230.35139755
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92908228 eV

  energy without entropy =      -40.92908228  energy(sigma->0) =      -40.92908228


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




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


    POTLOK:  cpu time    0.0238: real time    0.0240
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1818: real time    0.1822
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0206: real time    0.0207
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    0.2292: real time    0.2300

 eigenvalue-minimisations  :   924
 total energy-change (2. order) : 0.5464343E-02  (-0.1274729E-02)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6891557 magnetization 

 Broyden mixing:
  rms(total) = 0.11918E-01    rms(broyden)= 0.11918E-01
  rms(prec ) = 0.30840E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6375
  2.4602  1.0790  1.0790  1.9318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.51609110
  Ewald energy   TEWEN  =      1720.07930245
  -Hartree energ DENC   =     -2466.98149226
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.85587246
  PAW double counting   =      1744.20364550    -1748.46403378
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -228.50961968
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92361794 eV

  energy without entropy =      -40.92361794  energy(sigma->0) =      -40.92361794


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




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


    POTLOK:  cpu time    0.0237: real time    0.0240
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.1866: real time    0.1870
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0208: real time    0.0208
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    0.2340: real time    0.2348

 eigenvalue-minimisations  :   964
 total energy-change (2. order) : 0.2049785E-02  (-0.1027228E-03)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6889789 magnetization 

 Broyden mixing:
  rms(total) = 0.77365E-02    rms(broyden)= 0.77365E-02
  rms(prec ) = 0.23929E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6994
  2.3754  2.3754  1.0205  1.1992  1.5264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.51609110
  Ewald energy   TEWEN  =      1720.07930245
  -Hartree energ DENC   =     -2468.67303310
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.87716504
  PAW double counting   =      1756.25055237    -1760.50958909
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -226.83867322
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92156816 eV

  energy without entropy =      -40.92156816  energy(sigma->0) =      -40.92156816


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




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


    POTLOK:  cpu time    0.0237: real time    0.0240
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.1784: real time    0.1788
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0205: real time    0.0206
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    0.2256: real time    0.2263

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.1739099E-02  (-0.3614980E-03)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6889305 magnetization 

 Broyden mixing:
  rms(total) = 0.71509E-02    rms(broyden)= 0.71508E-02
  rms(prec ) = 0.12965E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7511
  3.0547  2.5460  1.6699  1.0331  1.1015  1.1015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.51609110
  Ewald energy   TEWEN  =      1720.07930245
  -Hartree energ DENC   =     -2472.41085715
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.89758809
  PAW double counting   =      1746.21739756    -1750.47048302
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -223.12548436
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.91982906 eV

  energy without entropy =      -40.91982906  energy(sigma->0) =      -40.91982906


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




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


    POTLOK:  cpu time    0.0236: real time    0.0238
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1555: real time    0.1559
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0206: real time    0.0206
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    0.2029: real time    0.2035

 eigenvalue-minimisations  :   740
 total energy-change (2. order) : 0.4328589E-04  (-0.7915609E-04)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6880971 magnetization 

 Broyden mixing:
  rms(total) = 0.39207E-02    rms(broyden)= 0.39206E-02
  rms(prec ) = 0.74675E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0135
  4.2610  2.6809  2.2579  1.7901  1.0852  1.0852  0.9340

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.51609110
  Ewald energy   TEWEN  =      1720.07930245
  -Hartree energ DENC   =     -2473.82681704
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.91332294
  PAW double counting   =      1750.10894001    -1754.36254360
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -221.72469792
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.91978577 eV

  energy without entropy =      -40.91978577  energy(sigma->0) =      -40.91978577


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




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


    POTLOK:  cpu time    0.0235: real time    0.0237
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1631: real time    0.1635
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0205: real time    0.0205
    MIXING:  cpu time    0.0016: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time    0.2103: real time    0.2112

 eigenvalue-minimisations  :   798
 total energy-change (2. order) :-0.1129496E-02  (-0.2067073E-04)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882197 magnetization 

 Broyden mixing:
  rms(total) = 0.22815E-02    rms(broyden)= 0.22815E-02
  rms(prec ) = 0.32989E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1427
  5.8621  2.4678  2.4678  1.5696  1.5696  0.9316  1.1364  1.1364

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.51609110
  Ewald energy   TEWEN  =      1720.07930245
  -Hartree energ DENC   =     -2474.73934169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.91046469
  PAW double counting   =      1746.25035579    -1750.50333431
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -220.81106958
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92091527 eV

  energy without entropy =      -40.92091527  energy(sigma->0) =      -40.92091527


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




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


    POTLOK:  cpu time    0.0236: real time    0.0238
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1735: real time    0.1739
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0205: real time    0.0206
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time    0.2209: real time    0.2216

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.6173346E-03  (-0.1170507E-04)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882903 magnetization 

 Broyden mixing:
  rms(total) = 0.10983E-02    rms(broyden)= 0.10983E-02
  rms(prec ) = 0.16564E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3837
  8.0714  3.0466  2.3981  2.1021  1.5617  1.1167  1.1167  0.9507  1.0892

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.51609110
  Ewald energy   TEWEN  =      1720.07930245
  -Hartree energ DENC   =     -2474.95179159
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.91044235
  PAW double counting   =      1746.89451523    -1751.14857269
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -220.59813575
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92153260 eV

  energy without entropy =      -40.92153260  energy(sigma->0) =      -40.92153260


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




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


    POTLOK:  cpu time    0.0235: real time    0.0238
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.1730: real time    0.1735
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0205: real time    0.0205
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time    0.2200: real time    0.2207

 eigenvalue-minimisations  :   870
 total energy-change (2. order) :-0.2944929E-03  (-0.3202350E-05)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882260 magnetization 

 Broyden mixing:
  rms(total) = 0.42072E-03    rms(broyden)= 0.42071E-03
  rms(prec ) = 0.55610E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4586
  8.5810  3.6344  2.5724  2.2598  1.8574  1.4479  1.1424  1.1424  0.9535  0.9950

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.51609110
  Ewald energy   TEWEN  =      1720.07930245
  -Hartree energ DENC   =     -2474.93735488
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90834711
  PAW double counting   =      1746.98862764    -1751.24255589
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -220.61090091
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92182709 eV

  energy without entropy =      -40.92182709  energy(sigma->0) =      -40.92182709


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




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


    POTLOK:  cpu time    0.0241: real time    0.0243
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.1873: real time    0.1877
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0225: real time    0.0226
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    0.2380: real time    0.2389

 eigenvalue-minimisations  :   866
 total energy-change (2. order) :-0.8032282E-04  (-0.7205790E-06)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882505 magnetization 

 Broyden mixing:
  rms(total) = 0.18911E-03    rms(broyden)= 0.18910E-03
  rms(prec ) = 0.22530E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4579
  8.7284  4.1720  2.6986  2.4899  2.0231  1.5595  1.1125  1.1125  1.2139  0.9403
  0.9866

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.51609110
  Ewald energy   TEWEN  =      1720.07930245
  -Hartree energ DENC   =     -2474.92598490
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90839370
  PAW double counting   =      1747.39009801    -1751.64388895
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -220.62253511
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92190742 eV

  energy without entropy =      -40.92190742  energy(sigma->0) =      -40.92190742


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




--------------------------------------- Iteration      1(  17)  ---------------------------------------


    POTLOK:  cpu time    0.0245: real time    0.0248
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.1954: real time    0.1959
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0206: real time    0.0206
    MIXING:  cpu time    0.0017: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time    0.2440: real time    0.2448

 eigenvalue-minimisations  :  1022
 total energy-change (2. order) :-0.5704858E-05  (-0.9691365E-07)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882326 magnetization 

 Broyden mixing:
  rms(total) = 0.82553E-04    rms(broyden)= 0.82552E-04
  rms(prec ) = 0.95459E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3917
  8.8160  4.2367  2.7703  2.5657  1.8739  1.7714  1.5094  1.1356  1.1356  1.0381
  0.9239  0.9239

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.51609110
  Ewald energy   TEWEN  =      1720.07930245
  -Hartree energ DENC   =     -2474.92829709
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90854928
  PAW double counting   =      1747.29401584    -1751.54775901
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -220.62043197
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92191312 eV

  energy without entropy =      -40.92191312  energy(sigma->0) =      -40.92191312


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




--------------------------------------- Iteration      1(  18)  ---------------------------------------


    POTLOK:  cpu time    0.0235: real time    0.0238
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1719: real time    0.1723
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0205: real time    0.0206
    MIXING:  cpu time    0.0018: real time    0.0018
    --------------------------------------------
      LOOP:  cpu time    0.2195: real time    0.2202

 eigenvalue-minimisations  :   882
 total energy-change (2. order) :-0.5091608E-06  (-0.7109746E-08)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882361 magnetization 

 Broyden mixing:
  rms(total) = 0.48031E-04    rms(broyden)= 0.48031E-04
  rms(prec ) = 0.54652E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3336
  8.7821  4.3381  2.8211  2.4467  2.1234  2.1234  1.4764  1.1114  1.1114  1.0921
  0.9377  0.9377  1.0350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.51609110
  Ewald energy   TEWEN  =      1720.07930245
  -Hartree energ DENC   =     -2474.92615433
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90850876
  PAW double counting   =      1747.26079996    -1751.51456378
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -220.62251406
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92191363 eV

  energy without entropy =      -40.92191363  energy(sigma->0) =      -40.92191363


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




--------------------------------------- Iteration      1(  19)  ---------------------------------------


    POTLOK:  cpu time    0.0236: real time    0.0239
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.1653: real time    0.1665
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0208: real time    0.0208
    MIXING:  cpu time    0.0018: real time    0.0018
    --------------------------------------------
      LOOP:  cpu time    0.2138: real time    0.2154

 eigenvalue-minimisations  :   770
 total energy-change (2. order) :-0.5499442E-07  (-0.2408020E-08)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882405 magnetization 

 Broyden mixing:
  rms(total) = 0.79976E-05    rms(broyden)= 0.79969E-05
  rms(prec ) = 0.88111E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2769
  8.7778  4.3704  2.8010  2.4630  2.4630  1.9449  1.5535  1.3108  1.1145  1.1145
  1.1759  0.9226  0.9226  0.9415

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.51609110
  Ewald energy   TEWEN  =      1720.07930245
  -Hartree energ DENC   =     -2474.92594765
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90849541
  PAW double counting   =      1747.26955693    -1751.52334003
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -220.62268817
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92191369 eV

  energy without entropy =      -40.92191369  energy(sigma->0) =      -40.92191369


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




--------------------------------------- Iteration      1(  20)  ---------------------------------------


    POTLOK:  cpu time    0.0236: real time    0.0239
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.1420: real time    0.1423
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0205: real time    0.0206
    MIXING:  cpu time    0.0018: real time    0.0018
    --------------------------------------------
      LOOP:  cpu time    0.1894: real time    0.1901

 eigenvalue-minimisations  :   666
 total energy-change (2. order) :-0.1166154E-07  (-0.4043888E-09)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882392 magnetization 

 Broyden mixing:
  rms(total) = 0.35337E-05    rms(broyden)= 0.35324E-05
  rms(prec ) = 0.40540E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1907
  8.7833  4.3831  2.8759  2.4322  2.4322  1.9657  1.4441  1.4441  1.1326  1.1326
  1.0000  1.0000  1.0008  0.9508  0.8821

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.51609110
  Ewald energy   TEWEN  =      1720.07930245
  -Hartree energ DENC   =     -2474.92627283
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90850802
  PAW double counting   =      1747.26527058    -1751.51906164
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -220.62236766
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92191370 eV

  energy without entropy =      -40.92191370  energy(sigma->0) =      -40.92191370


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




--------------------------------------- Iteration      1(  21)  ---------------------------------------


    POTLOK:  cpu time    0.0236: real time    0.0238
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1488: real time    0.1492
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1740: real time    0.1745

 eigenvalue-minimisations  :   684
 total energy-change (2. order) :-0.4692083E-08  (-0.8719730E-10)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882392 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        15.51609110
  Ewald energy   TEWEN  =      1720.07930245
  -Hartree energ DENC   =     -2474.92608729
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90850382
  PAW double counting   =      1747.26583920    -1751.51962721
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -220.62255205
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92191370 eV

  energy without entropy =      -40.92191370  energy(sigma->0) =      -40.92191370


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -58.4376       2 -58.4376       3 -39.1095       4 -39.1095       5 -71.2168
       6 -71.2168
 
 
 
 E-fermi :  -1.9658     XC(G=0):  -4.4954     alpha+bet : -3.7415


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.2942      2.00000
      2     -19.0895      2.00000
      3     -16.2469      2.00000
      4     -11.8036      2.00000
      5      -9.4360      2.00000
      6      -8.2309      2.00000
      7      -7.0921      2.00000
      8      -5.0512      2.00000
      9      -3.0153      2.00000
     10      -2.1120      2.00000
     11       2.1890      0.00000
     12       2.3059      0.00000
     13       3.7366      0.00000
     14       4.0597      0.00000

 k-point     2 :       0.1429    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.8988      2.00000
      2     -18.7857      2.00000
      3     -15.9534      2.00000
      4     -11.4116      2.00000
      5      -9.9523      2.00000
      6      -9.2354      2.00000
      7      -7.3481      2.00000
      8      -6.5467      2.00000
      9      -3.0358      2.00000
     10      -2.0330      2.00000
     11       2.5669      0.00000
     12       2.7585      0.00000
     13       3.8013      0.00000
     14       4.5906      0.00000

 k-point     3 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.7307      2.00000
      2     -18.0953      2.00000
      3     -15.3623      2.00000
      4     -12.5296      2.00000
      5     -10.2742      2.00000
      6      -9.9809      2.00000
      7      -8.7758      2.00000
      8      -7.7450      2.00000
      9      -3.2456      2.00000
     10      -2.2314      2.00000
     11       2.8887      0.00000
     12       3.7977      0.00000
     13       4.0162      0.00000
     14       5.7441      0.00000

 k-point     4 :       0.4286    0.0000    0.0000
  band No.  band energies     occupation 
      1     -20.8744      2.00000
      2     -18.7191      2.00000
      3     -14.7830      2.00000
      4     -12.6920      2.00000
      5     -12.3287      2.00000
      6     -10.5250      2.00000
      7      -8.7121      2.00000
      8      -7.6284      2.00000
      9      -3.6018      2.00000
     10      -3.0275      2.00000
     11       3.5203      0.00000
     12       5.3570      0.00000
     13       5.6912      0.00000
     14       6.5679      0.00000

 k-point     5 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.2942      2.00000
      2     -19.0895      2.00000
      3     -16.2469      2.00000
      4     -11.8036      2.00000
      5      -9.4360      2.00000
      6      -8.2309      2.00000
      7      -7.0921      2.00000
      8      -5.0512      2.00000
      9      -3.0151      2.00000
     10      -2.1124      2.00000
     11       2.0194      0.00000
     12       2.5348      0.00000
     13       3.7057      0.00000
     14       4.2686      0.00000

 k-point     6 :       0.1429    0.5000    0.0000
  band No.  band energies     occupation 
      1     -23.8988      2.00000
      2     -18.7857      2.00000
      3     -15.9534      2.00000
      4     -11.4116      2.00000
      5      -9.9523      2.00000
      6      -9.2354      2.00000
      7      -7.3481      2.00000
      8      -6.5467      2.00000
      9      -3.0357      2.00000
     10      -2.0332      2.00000
     11       2.4942      0.00000
     12       2.8364      0.00000
     13       3.8122      0.00000
     14       4.7051      0.00000

 k-point     7 :       0.2857    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.7307      2.00000
      2     -18.0953      2.00000
      3     -15.3623      2.00000
      4     -12.5296      2.00000
      5     -10.2742      2.00000
      6      -9.9809      2.00000
      7      -8.7758      2.00000
      8      -7.7450      2.00000
      9      -3.2456      2.00000
     10      -2.2314      2.00000
     11       2.9021      0.00000
     12       3.8402      0.00000
     13       3.8997      0.00000
     14       6.0362      0.00000

 k-point     8 :       0.4286    0.5000    0.0000
  band No.  band energies     occupation 
      1     -20.8744      2.00000
      2     -18.7191      2.00000
      3     -14.7830      2.00000
      4     -12.6920      2.00000
      5     -12.3287      2.00000
      6     -10.5251      2.00000
      7      -8.7121      2.00000
      8      -7.6284      2.00000
      9      -3.6018      2.00000
     10      -3.0275      2.00000
     11       3.5216      0.00000
     12       5.3434      0.00000
     13       5.7267      0.00000
     14       6.4824      0.00000

 k-point     9 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -23.8739      2.00000
      2     -20.7139      2.00000
      3     -14.4353      2.00000
      4     -10.9993      2.00000
      5     -10.4355      2.00000
      6      -7.8785      2.00000
      7      -7.0158      2.00000
      8      -5.6881      2.00000
      9      -3.5600      2.00000
     10      -2.6544      2.00000
     11       2.6380      0.00000
     12       2.6919      0.00000
     13       4.0494      0.00000
     14       4.1387      0.00000

 k-point    10 :       0.1429    0.0000    0.2500
  band No.  band energies     occupation 
      1     -23.4818      2.00000
      2     -20.3627      2.00000
      3     -14.2377      2.00000
      4     -10.6662      2.00000
      5     -10.2965      2.00000
      6      -9.5102      2.00000
      7      -7.5100      2.00000
      8      -6.8588      2.00000
      9      -3.3832      2.00000
     10      -2.5749      2.00000
     11       2.9941      0.00000
     12       3.1712      0.00000
     13       4.4273      0.00000
     14       5.1677      0.00000

 k-point    11 :       0.2857    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.3275      2.00000
      2     -19.4026      2.00000
      3     -14.4573      2.00000
      4     -11.6460      2.00000
      5     -11.3505      2.00000
      6      -9.5394      2.00000
      7      -8.8357      2.00000
      8      -7.4446      2.00000
      9      -3.3142      2.00000
     10      -2.7461      2.00000
     11       3.1764      0.00000
     12       4.4393      0.00000
     13       4.6708      0.00000
     14       6.1545      0.00000

 k-point    12 :       0.4286    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.5245      2.00000
      2     -18.8217      2.00000
      3     -15.6977      2.00000
      4     -14.0475      2.00000
      5     -10.9398      2.00000
      6      -9.5056      2.00000
      7      -8.2033      2.00000
      8      -7.5709      2.00000
      9      -3.7272      2.00000
     10      -3.4625      2.00000
     11       3.8679      0.00000
     12       5.5046      0.00000
     13       5.8354      0.00000
     14       6.8364      0.00000

 k-point    13 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -23.8739      2.00000
      2     -20.7139      2.00000
      3     -14.4352      2.00000
      4     -10.9993      2.00000
      5     -10.4355      2.00000
      6      -7.8785      2.00000
      7      -7.0157      2.00000
      8      -5.6881      2.00000
      9      -3.5599      2.00000
     10      -2.6544      2.00000
     11       2.4567      0.00000
     12       2.8997      0.00000
     13       4.0020      0.00000
     14       4.4786      0.00000

 k-point    14 :       0.1429    0.5000    0.2500
  band No.  band energies     occupation 
      1     -23.4818      2.00000
      2     -20.3627      2.00000
      3     -14.2377      2.00000
      4     -10.6663      2.00000
      5     -10.2965      2.00000
      6      -9.5102      2.00000
      7      -7.5100      2.00000
      8      -6.8588      2.00000
      9      -3.3831      2.00000
     10      -2.5749      2.00000
     11       2.9485      0.00000
     12       3.1866      0.00000
     13       4.6337      0.00000
     14       5.1567      0.00000

 k-point    15 :       0.2857    0.5000    0.2500
  band No.  band energies     occupation 
      1     -22.3275      2.00000
      2     -19.4026      2.00000
      3     -14.4573      2.00000
      4     -11.6460      2.00000
      5     -11.3505      2.00000
      6      -9.5394      2.00000
      7      -8.8357      2.00000
      8      -7.4446      2.00000
      9      -3.3141      2.00000
     10      -2.7461      2.00000
     11       3.1897      0.00000
     12       4.2959      0.00000
     13       4.8038      0.00000
     14       6.2030      0.00000

 k-point    16 :       0.4286    0.5000    0.2500
  band No.  band energies     occupation 
      1     -20.5245      2.00000
      2     -18.8217      2.00000
      3     -15.6977      2.00000
      4     -14.0475      2.00000
      5     -10.9398      2.00000
      6      -9.5056      2.00000
      7      -8.2033      2.00000
      8      -7.5709      2.00000
      9      -3.7272      2.00000
     10      -3.4625      2.00000
     11       3.8691      0.00000
     12       5.4988      0.00000
     13       5.8488      0.00000
     14       6.7834      0.00000

 k-point    17 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -22.6384      2.00000
      2     -22.6384      2.00000
      3     -12.2582      2.00000
      4     -12.2582      2.00000
      5      -8.6727      2.00000
      6      -8.6727      2.00000
      7      -6.9112      2.00000
      8      -6.9112      2.00000
      9      -3.6540      2.00000
     10      -3.6540      2.00000
     11       3.9074      0.00000
     12       3.9074      0.00000
     13       4.3867      0.00000
     14       4.3867      0.00000

 k-point    18 :       0.1429    0.0000    0.5000
  band No.  band energies     occupation 
      1     -22.2584      2.00000
      2     -22.2584      2.00000
      3     -12.1231      2.00000
      4     -12.1231      2.00000
      5      -8.9469      2.00000
      6      -8.9469      2.00000
      7      -8.0166      2.00000
      8      -8.0166      2.00000
      9      -3.5116      2.00000
     10      -3.5116      2.00000
     11       4.2896      0.00000
     12       4.2896      0.00000
     13       4.8817      0.00000
     14       4.8817      0.00000

 k-point    19 :       0.2857    0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.1562      2.00000
      2     -21.1562      2.00000
      3     -13.0720      2.00000
      4     -13.0720      2.00000
      5     -10.1342      2.00000
      6     -10.1342      2.00000
      7      -7.7998      2.00000
      8      -7.7998      2.00000
      9      -3.4613      2.00000
     10      -3.4613      2.00000
     11       4.3146      0.00000
     12       4.3146      0.00000
     13       5.8697      0.00000
     14       5.8697      0.00000

 k-point    20 :       0.4286    0.0000    0.5000
  band No.  band energies     occupation 
      1     -19.6100      2.00000
      2     -19.6100      2.00000
      3     -15.5378      2.00000
      4     -15.5378      2.00000
      5      -9.5117      2.00000
      6      -9.5117      2.00000
      7      -7.5091      2.00000
      8      -7.5091      2.00000
      9      -3.7644      2.00000
     10      -3.7644      2.00000
     11       4.1621      0.00000
     12       4.1621      0.00000
     13       6.1426      0.00000
     14       6.1426      0.00000

 k-point    21 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -22.6384      2.00000
      2     -22.6384      2.00000
      3     -12.2582      2.00000
      4     -12.2582      2.00000
      5      -8.6727      2.00000
      6      -8.6727      2.00000
      7      -6.9113      2.00000
      8      -6.9113      2.00000
      9      -3.6540      2.00000
     10      -3.6540      2.00000
     11       3.8183      0.00000
     12       3.8183      0.00000
     13       4.5033      0.00000
     14       4.5033      0.00000

 k-point    22 :       0.1429    0.5000    0.5000
  band No.  band energies     occupation 
      1     -22.2584      2.00000
      2     -22.2584      2.00000
      3     -12.1231      2.00000
      4     -12.1231      2.00000
      5      -8.9469      2.00000
      6      -8.9469      2.00000
      7      -8.0166      2.00000
      8      -8.0166      2.00000
      9      -3.5116      2.00000
     10      -3.5116      2.00000
     11       4.2569      0.00000
     12       4.2569      0.00000
     13       4.9037      0.00000
     14       4.9037      0.00000

 k-point    23 :       0.2857    0.5000    0.5000
  band No.  band energies     occupation 
      1     -21.1562      2.00000
      2     -21.1562      2.00000
      3     -13.0720      2.00000
      4     -13.0720      2.00000
      5     -10.1342      2.00000
      6     -10.1342      2.00000
      7      -7.7998      2.00000
      8      -7.7998      2.00000
      9      -3.4613      2.00000
     10      -3.4613      2.00000
     11       4.3205      0.00000
     12       4.3205      0.00000
     13       5.8079      0.00000
     14       5.8079      0.00000

 k-point    24 :       0.4286    0.5000    0.5000
  band No.  band energies     occupation 
      1     -19.6100      2.00000
      2     -19.6100      2.00000
      3     -15.5378      2.00000
      4     -15.5378      2.00000
      5      -9.5116      2.00000
      6      -9.5116      2.00000
      7      -7.5091      2.00000
      8      -7.5091      2.00000
      9      -3.7644      2.00000
     10      -3.7644      2.00000
     11       4.1622      0.00000
     12       4.1622      0.00000
     13       6.1443      0.00000
     14       6.1443      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
 10.218  13.589  -0.006  -0.002   0.000   0.018   0.005  -0.000
 13.589  18.070  -0.008  -0.002   0.000   0.023   0.007  -0.000
 -0.006  -0.008  -4.359   0.003   0.000   8.539  -0.005  -0.000
 -0.002  -0.002   0.003  -4.367  -0.000  -0.005   8.555   0.000
  0.000   0.000   0.000  -0.000  -4.368  -0.000   0.000   8.556
  0.018   0.023   8.539  -0.005  -0.000 -18.863   0.010   0.000
  0.005   0.007  -0.005   8.555   0.000   0.010 -18.896  -0.000
 -0.000  -0.000  -0.000   0.000   8.556   0.000  -0.000 -18.897
 total augmentation occupancy for first ion, spin component:           1
  7.192  -3.169  -0.112   0.007   0.000  -0.039  -0.005   0.000
 -3.169   1.498   0.155   0.024   0.000   0.029   0.005   0.000
 -0.112   0.155   1.600   0.031   0.000   0.126  -0.004   0.000
  0.007   0.024   0.031   1.447   0.000  -0.004   0.132   0.000
  0.000   0.000   0.000   0.000   1.494   0.000   0.000   0.137
 -0.039   0.029   0.126  -0.004   0.000   0.011  -0.001   0.000
 -0.005   0.005  -0.004   0.132   0.000  -0.001   0.014   0.000
  0.000   0.000   0.000   0.000   0.137   0.000   0.000   0.015


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


    CHARGE:  cpu time    0.0206: real time    0.0207
    FORLOC:  cpu time    0.0030: real time    0.0031
    FORNL :  cpu time    0.0102: real time    0.0104
    STRESS:  cpu time    0.0936: real time    0.0941
    FORCOR:  cpu time    0.0256: real time    0.0258
    FORHAR:  cpu time    0.0075: real time    0.0076
    MIXING:  cpu time    0.0019: real time    0.0019
    OFIELD:  cpu time    0.0001: real time    0.0002

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -0.42118

 E6    (eV) :    -0.3055
 E8    (eV) :    -0.1157
 % E8        : 27.47
    FORVDW:  cpu time    0.0383: real time    0.0400

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    15.51609    15.51609    15.51609
  Ewald    2365.90026 -2980.20480  2334.38358    -0.00000     0.00000    -0.00000
  Hartree  2410.74530 -2338.56744  2402.74827    -0.00000     0.00000     0.00000
  E(xc)     -79.46339   -80.34701   -79.46360    -0.00000     0.00000     0.00000
  Local   -5005.88834  5054.06834 -4972.23862     0.00000    -0.00000     0.00000
  n-local   -35.76355   -43.42691   -36.18746     0.00000     0.00000     0.22710
  augment     1.21709     2.43126     1.36898     0.00000    -0.00000    -0.00000
  Kinetic   327.26583   369.56518   333.40955     0.00000    -0.00000    -1.56410
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.42556    -0.07623    -0.42915     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.89627    -1.04151    -0.89234     0.00000     0.00000     0.00000
  in kB     -12.51113   -14.53859   -12.45634     0.00000     0.00000     0.00000
  external pressure =      -13.17 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :      114.78
      direct lattice vectors                 reciprocal lattice vectors
     2.379539967  0.000000000  0.000000000     0.420249298  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000  4.019559860     0.000000000  0.000000000  0.248783458

  length of vectors
     2.379539967 12.000000000  4.019559860     0.420249298  0.083333333  0.248783458


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.304E-08 -.183E+03 -.748E+01   -.666E-07 0.189E+03 0.933E+01   0.113E-17 -.566E+01 -.177E+01   -.287E-13 0.132E-04 0.673E-05
   0.529E-07 0.183E+03 -.748E+01   0.666E-07 -.189E+03 0.933E+01   0.475E-17 0.566E+01 -.177E+01   0.577E-13 -.132E-04 0.673E-05
   0.637E-10 -.142E+03 -.102E+02   -.141E-08 0.147E+03 0.114E+02   -.543E-19 -.526E+01 -.129E+01   -.334E-15 -.672E-05 -.748E-06
   0.222E-07 0.142E+03 -.102E+02   0.141E-08 -.147E+03 0.114E+02   0.702E-19 0.526E+01 -.129E+01   0.559E-14 0.672E-05 -.748E-06
   0.165E-08 -.192E+03 0.131E+02   -.701E-07 0.216E+03 -.208E+02   0.150E-17 -.239E+02 0.769E+01   -.233E-13 -.283E-04 0.473E-05
   0.167E-06 0.192E+03 0.131E+02   0.701E-07 -.216E+03 -.208E+02   0.274E-18 0.239E+02 0.769E+01   0.524E-13 0.283E-04 0.473E-05
 -----------------------------------------------------------------------------------------------
   0.246E-06 0.501E-05 -.927E+01   0.728E-14 0.000E+00 -.711E-14   0.767E-17 -.355E-14 0.927E+01   0.634E-13 -.329E-10 0.214E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.38443      2.34553         0.000000      0.156684      0.072946
      1.18977     11.61557      0.33575         0.000000     -0.156684      0.072946
      0.00000      1.47913      2.60717        -0.000000     -0.325651     -0.073480
      1.18977     10.52087      0.59739        -0.000000      0.325651     -0.073480
      0.00000      0.28453      0.86320        -0.000000     -0.231610      0.000535
      1.18977     11.71547      2.87298         0.000000      0.231610      0.000535
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000005     -0.000071


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -41.34309510 eV

  energy  without entropy=      -41.34309510  energy(sigma->0) =      -41.34309510
  enthalpy is  TOTEN    =       -41.34302346 eV   P V=        0.00007164



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


    POTLOK:  cpu time    0.0255: real time    0.0255


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


     LOOP+:  cpu time    4.7195: real time    4.7517
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    42009. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       3612. kBytes
   fftplans  :       2261. kBytes
   grid      :       4048. kBytes
   one-center:          3. kBytes
   wavefun   :       2085. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        5.404
                            User time (sec):        5.194
                          System time (sec):        0.211
                         Elapsed time (sec):        5.480
  
                   Maximum memory used (kb):       78976.
                   Average memory used (kb):           0.
  
                          Minor page faults:        19942
                          Major page faults:            0
                 Voluntary context switches:         1442
