 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.27  11:08:44
 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  0.048  0.584-   3 1.13   6 1.46   6 1.46   5 1.49
   2  0.500  0.952  0.084-   4 1.13   5 1.46   5 1.46   6 1.49
   3  0.000  0.185  0.649-   1 1.13
   4  0.500  0.815  0.149-   2 1.13
   5  0.000  0.036  0.215-   2 1.46   2 1.46   1 1.49
   6  0.500  0.964  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  =     3.3619943822
  
  Lattice vectors:
  
 A1 = (  -2.3795399666,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000,  -4.0195598602)
 A3 = (   0.0000000000,  -8.0000000000,   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     0.000001     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2    -1.000000   179.999999     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    3    -1.000000   179.999999     0.000000     1.000000     0.000000    -0.500000     0.000000    -0.500000
    4     1.000000   180.000000     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  0.062500  0.000000      1.000000
  0.060036  0.062500  0.000000      2.000000
  0.120071  0.062500  0.000000      2.000000
  0.180107  0.062500  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  0.062500  0.062196      2.000000
  0.060036  0.062500  0.062196      4.000000
  0.120071  0.062500  0.062196      4.000000
  0.180107  0.062500  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  0.062500  0.124392      1.000000
  0.060036  0.062500  0.124392      2.000000
  0.120071  0.062500  0.124392      2.000000
  0.180107  0.062500  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 =  76800
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  12549
   dimension x,y,z NGX =    24 NGY =   80 NGZ =   40
   dimension x,y,z NGXF=    48 NGYF=  160 NGZF=   80
   support grid    NGXF=    48 NGYF=  160 NGZF=   80
   ions per type =               2   2   2
   NGX,Y,Z   is equivalent  to a cutoff of  16.77, 16.62, 16.54 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.54, 33.25, 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 18.45  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.               =      12.75        86.06
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.046721  1.978016 14.906885  1.095625
  Thomas-Fermi vector in A             =   2.181571
 
 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 :       76.52
      direct lattice vectors                 reciprocal lattice vectors
     2.379539967  0.000000000  0.000000000     0.420249298  0.000000000  0.000000000
     0.000000000  8.000000000  0.000000000     0.000000000  0.125000000  0.000000000
     0.000000000  0.000000000  4.019559860     0.000000000  0.000000000  0.248783458

  length of vectors
     2.379539967  8.000000000  4.019559860     0.420249298  0.125000000  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  0.06250000  0.00000000       0.018
   0.06003561  0.06250000  0.00000000       0.036
   0.12007123  0.06250000  0.00000000       0.036
   0.18010684  0.06250000  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  0.06250000  0.06219586       0.036
   0.06003561  0.06250000  0.06219586       0.071
   0.12007123  0.06250000  0.06219586       0.071
   0.18010684  0.06250000  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  0.06250000  0.12439173       0.018
   0.06003561  0.06250000  0.12439173       0.036
   0.12007123  0.06250000  0.12439173       0.036
   0.18010684  0.06250000  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  0.04805349  0.58353001
   0.50000000  0.95194651  0.08353001
   0.00000000  0.18489126  0.64862001
   0.50000000  0.81510874  0.14862001
   0.00000000  0.03556583  0.21475001
   0.50000000  0.96443417  0.71474999
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.38442790  2.34553380
   1.18976998  7.61557210  0.33575387
   0.00000000  1.47913011  2.60716695
   1.18976998  6.52086989  0.59738702
   0.00000000  0.28452668  0.86320051
   1.18976998  7.71547332  2.87298038
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:    3973
 k-point  2 :   0.1429 0.0000 0.0000  plane waves:    3959
 k-point  3 :   0.2857 0.0000 0.0000  plane waves:    3919
 k-point  4 :   0.4286 0.0000 0.0000  plane waves:    3925
 k-point  5 :   0.0000 0.5000 0.0000  plane waves:    3940
 k-point  6 :   0.1429 0.5000 0.0000  plane waves:    3942
 k-point  7 :   0.2857 0.5000 0.0000  plane waves:    3928
 k-point  8 :   0.4286 0.5000 0.0000  plane waves:    3898
 k-point  9 :   0.0000 0.0000 0.2500  plane waves:    3955
 k-point 10 :   0.1429 0.0000 0.2500  plane waves:    3944
 k-point 11 :   0.2857 0.0000 0.2500  plane waves:    3935
 k-point 12 :   0.4286 0.0000 0.2500  plane waves:    3901
 k-point 13 :   0.0000 0.5000 0.2500  plane waves:    3932
 k-point 14 :   0.1429 0.5000 0.2500  plane waves:    3936
 k-point 15 :   0.2857 0.5000 0.2500  plane waves:    3922
 k-point 16 :   0.4286 0.5000 0.2500  plane waves:    3906
 k-point 17 :   0.0000 0.0000 0.5000  plane waves:    3938
 k-point 18 :   0.1429 0.0000 0.5000  plane waves:    3954
 k-point 19 :   0.2857 0.0000 0.5000  plane waves:    3930
 k-point 20 :   0.4286 0.0000 0.5000  plane waves:    3922
 k-point 21 :   0.0000 0.5000 0.5000  plane waves:    3964
 k-point 22 :   0.1429 0.5000 0.5000  plane waves:    3940
 k-point 23 :   0.2857 0.5000 0.5000  plane waves:    3932
 k-point 24 :   0.4286 0.5000 0.5000  plane waves:    3904

 maximum and minimum number of plane-waves per node :       509      477

 maximum number of plane-waves:      3973
 maximum index in each direction: 
   IXMAX=    5   IYMAX=   18   IZMAX=    9
   IXMIN=   -5   IYMIN=  -18   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    38299. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       2399. kBytes
   fftplans  :       1614. kBytes
   grid      :       2891. kBytes
   one-center:          3. kBytes
   wavefun   :       1392. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 11   NGY = 37   NGZ = 19
  (NGX  = 48   NGY  =160   NGZ  = 80)
  gives a total of   7733 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          866 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.417
 Maximum number of real-space cells 5x 2x 3
 Maximum number of reciprocal cells 2x 5x 3

    FEWALD:  cpu time    0.0015: real time    0.0015


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


    POTLOK:  cpu time    0.0187: real time    0.0213
    SETDIJ:  cpu time    0.0006: real time    0.0008
     EDDAV:  cpu time    0.1139: real time    0.1162
       DOS:  cpu time    0.0005: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.1337: real time    0.1389

 eigenvalue-minimisations  :   672
 total energy-change (2. order) : 0.1452108E+03  (-0.1185865E+04)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        23.27413666
  Ewald energy   TEWEN  =       509.01180953
  -Hartree energ DENC   =     -1251.33763169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22961841
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =       -52.80522320
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       145.21079060 eV

  energy without entropy =      145.21079061  energy(sigma->0) =      145.21079061


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




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


     EDDAV:  cpu time    0.1327: real time    0.1331
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1329: real time    0.1332

 eigenvalue-minimisations  :   934
 total energy-change (2. order) :-0.1742870E+03  (-0.1642655E+03)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        23.27413666
  Ewald energy   TEWEN  =       509.01180953
  -Hartree energ DENC   =     -1251.33763169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22961841
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -227.09226794
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -29.07625413 eV

  energy without entropy =      -29.07625413  energy(sigma->0) =      -29.07625413


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




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


     EDDAV:  cpu time    0.1237: real time    0.1241
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1239: real time    0.1243

 eigenvalue-minimisations  :   900
 total energy-change (2. order) :-0.1373046E+02  (-0.1369180E+02)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        23.27413666
  Ewald energy   TEWEN  =       509.01180953
  -Hartree energ DENC   =     -1251.33763169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22961841
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -240.82272509
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.80671127 eV

  energy without entropy =      -42.80671127  energy(sigma->0) =      -42.80671127


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




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


     EDDAV:  cpu time    0.1295: real time    0.1300
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1297: real time    0.1302

 eigenvalue-minimisations  :   958
 total energy-change (2. order) :-0.1851616E+00  (-0.1850126E+00)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        23.27413666
  Ewald energy   TEWEN  =       509.01180953
  -Hartree energ DENC   =     -1251.33763169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22961841
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -241.00788666
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.99187284 eV

  energy without entropy =      -42.99187284  energy(sigma->0) =      -42.99187284


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




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


     EDDAV:  cpu time    0.1316: real time    0.1321
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0160: real time    0.0165
    MIXING:  cpu time    0.0016: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    0.1494: real time    0.1509

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.4594635E-02  (-0.4594137E-02)
 number of electron      20.0000001 magnetization 
 augmentation part        0.7709060 magnetization 

 Broyden mixing:
  rms(total) = 0.10402E+01    rms(broyden)= 0.10402E+01
  rms(prec ) = 0.13629E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        23.27413666
  Ewald energy   TEWEN  =       509.01180953
  -Hartree energ DENC   =     -1251.33763169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22961841
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -241.01248129
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.99646748 eV

  energy without entropy =      -42.99646748  energy(sigma->0) =      -42.99646748


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




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


    POTLOK:  cpu time    0.0164: real time    0.0167
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1303: real time    0.1306
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0150: real time    0.0150
    MIXING:  cpu time    0.0013: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time    0.1643: real time    0.1653

 eigenvalue-minimisations  :   952
 total energy-change (2. order) : 0.1644223E+01  (-0.3175737E+00)
 number of electron      20.0000001 magnetization 
 augmentation part        0.7054432 magnetization 

 Broyden mixing:
  rms(total) = 0.55215E+00    rms(broyden)= 0.55215E+00
  rms(prec ) = 0.68909E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6380
  1.6380

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        23.27413666
  Ewald energy   TEWEN  =       509.01180953
  -Hartree energ DENC   =     -1274.33954646
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        73.52954194
  PAW double counting   =       988.80287474     -992.72298677
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -217.28468994
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.35224403 eV

  energy without entropy =      -41.35224403  energy(sigma->0) =      -41.35224403


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




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


    POTLOK:  cpu time    0.0163: real time    0.0165
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1229: real time    0.1233
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0148: real time    0.0148
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.1568: real time    0.1574

 eigenvalue-minimisations  :   894
 total energy-change (2. order) : 0.3924750E+00  (-0.6823307E-01)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6909692 magnetization 

 Broyden mixing:
  rms(total) = 0.22242E+00    rms(broyden)= 0.22242E+00
  rms(prec ) = 0.26511E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7667
  1.1764  2.3571

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        23.27413666
  Ewald energy   TEWEN  =       509.01180953
  -Hartree energ DENC   =     -1290.36962556
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.46144365
  PAW double counting   =      1420.81838501    -1424.99447900
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -201.53805560
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.95976904 eV

  energy without entropy =      -40.95976904  energy(sigma->0) =      -40.95976904


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




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


    POTLOK:  cpu time    0.0163: real time    0.0165
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.1270: real time    0.1274
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0152: real time    0.0153
    MIXING:  cpu time    0.0011: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.1614: real time    0.1621

 eigenvalue-minimisations  :   894
 total energy-change (2. order) : 0.3797286E-01  (-0.1011909E-01)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6894204 magnetization 

 Broyden mixing:
  rms(total) = 0.58561E-01    rms(broyden)= 0.58561E-01
  rms(prec ) = 0.80267E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7336
  1.1146  2.3377  1.7484

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        23.27413666
  Ewald energy   TEWEN  =       509.01180953
  -Hartree energ DENC   =     -1297.42215801
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.85336273
  PAW double counting   =      1701.92195169    -1706.19455058
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -194.74296447
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92179617 eV

  energy without entropy =      -40.92179617  energy(sigma->0) =      -40.92179617


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




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


    POTLOK:  cpu time    0.0162: real time    0.0166
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1241: real time    0.1244
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0149: real time    0.0149
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.1578: real time    0.1585

 eigenvalue-minimisations  :   894
 total energy-change (2. order) : 0.1493524E-02  (-0.1243692E-02)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6887656 magnetization 

 Broyden mixing:
  rms(total) = 0.11839E-01    rms(broyden)= 0.11839E-01
  rms(prec ) = 0.32471E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6341
  2.4508  1.0717  1.0717  1.9421

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        23.27413666
  Ewald energy   TEWEN  =       509.01180953
  -Hartree energ DENC   =     -1298.74903827
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.86594111
  PAW double counting   =      1745.39881217    -1749.65870163
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -193.43987848
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92030265 eV

  energy without entropy =      -40.92030265  energy(sigma->0) =      -40.92030265


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




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


    POTLOK:  cpu time    0.0162: real time    0.0165
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1305: real time    0.1309
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0165: real time    0.0166
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.1660: real time    0.1667

 eigenvalue-minimisations  :   846
 total energy-change (2. order) :-0.3661545E-03  (-0.1118435E-03)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6887508 magnetization 

 Broyden mixing:
  rms(total) = 0.81776E-02    rms(broyden)= 0.81776E-02
  rms(prec ) = 0.21668E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7415
  2.4622  2.4622  1.0504  1.1032  1.6298

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        23.27413666
  Ewald energy   TEWEN  =       509.01180953
  -Hartree energ DENC   =     -1299.90791797
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.88800335
  PAW double counting   =      1758.34727890    -1762.60602383
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -192.30457171
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92066881 eV

  energy without entropy =      -40.92066881  energy(sigma->0) =      -40.92066881


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




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


    POTLOK:  cpu time    0.0174: real time    0.0176
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.1053: real time    0.1056
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0151: real time    0.0151
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.1402: real time    0.1407

 eigenvalue-minimisations  :   702
 total energy-change (2. order) :-0.1668739E-02  (-0.2753326E-03)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6886275 magnetization 

 Broyden mixing:
  rms(total) = 0.49712E-02    rms(broyden)= 0.49711E-02
  rms(prec ) = 0.76009E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8058
  3.3380  2.4934  1.6951  1.0426  1.1329  1.1329

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        23.27413666
  Ewald energy   TEWEN  =       509.01180953
  -Hartree energ DENC   =     -1301.65714191
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90289320
  PAW double counting   =      1747.34151392    -1751.59462917
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -190.57753606
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92233754 eV

  energy without entropy =      -40.92233754  energy(sigma->0) =      -40.92233754


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




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


    POTLOK:  cpu time    0.0165: real time    0.0168
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1171: real time    0.1174
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0149: real time    0.0149
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.1510: real time    0.1515

 eigenvalue-minimisations  :   810
 total energy-change (2. order) :-0.9715031E-04  (-0.3834929E-04)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6880745 magnetization 

 Broyden mixing:
  rms(total) = 0.23427E-02    rms(broyden)= 0.23426E-02
  rms(prec ) = 0.33289E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9865
  3.9902  2.7524  2.2905  1.8105  1.0677  1.0677  0.9267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        23.27413666
  Ewald energy   TEWEN  =       509.01180953
  -Hartree energ DENC   =     -1301.90504703
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.91002686
  PAW double counting   =      1749.62295502    -1753.87662425
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -190.33630774
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92243469 eV

  energy without entropy =      -40.92243469  energy(sigma->0) =      -40.92243469


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




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


    POTLOK:  cpu time    0.0163: real time    0.0166
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1059: real time    0.1062
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0151: real time    0.0152
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.1399: real time    0.1405

 eigenvalue-minimisations  :   702
 total energy-change (2. order) :-0.2030082E-04  (-0.8566037E-05)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882126 magnetization 

 Broyden mixing:
  rms(total) = 0.10327E-02    rms(broyden)= 0.10327E-02
  rms(prec ) = 0.14208E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9081
  4.5573  2.5369  2.2565  1.6709  0.9295  1.1420  1.0860  1.0860

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        23.27413666
  Ewald energy   TEWEN  =       509.01180953
  -Hartree energ DENC   =     -1301.92920315
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90759976
  PAW double counting   =      1747.13016679    -1751.38333834
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -190.31024252
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92245500 eV

  energy without entropy =      -40.92245500  energy(sigma->0) =      -40.92245500


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




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


    POTLOK:  cpu time    0.0163: real time    0.0166
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.1310: real time    0.1313
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0149: real time    0.0149
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.1649: real time    0.1655

 eigenvalue-minimisations  :   972
 total energy-change (2. order) : 0.1969101E-05  (-0.1188890E-05)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882340 magnetization 

 Broyden mixing:
  rms(total) = 0.32305E-03    rms(broyden)= 0.32305E-03
  rms(prec ) = 0.40110E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9659
  5.1048  2.7076  2.2484  1.9098  1.4662  0.9949  0.9949  1.1334  1.1334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        23.27413666
  Ewald energy   TEWEN  =       509.01180953
  -Hartree energ DENC   =     -1301.97453263
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90841380
  PAW double counting   =      1747.20999757    -1751.46357817
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -190.26531605
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92245303 eV

  energy without entropy =      -40.92245303  energy(sigma->0) =      -40.92245303


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




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


    POTLOK:  cpu time    0.0159: real time    0.0162
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.1156: real time    0.1159
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0149: real time    0.0150
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.1496: real time    0.1502

 eigenvalue-minimisations  :   762
 total energy-change (2. order) : 0.3073271E-06  (-0.1180084E-06)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882277 magnetization 

 Broyden mixing:
  rms(total) = 0.94307E-04    rms(broyden)= 0.94306E-04
  rms(prec ) = 0.10908E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9287
  5.1237  2.7828  2.5441  1.9770  1.6135  1.0916  1.0916  0.9341  1.0642  1.0642

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        23.27413666
  Ewald energy   TEWEN  =       509.01180953
  -Hartree energ DENC   =     -1301.97313508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90797207
  PAW double counting   =      1747.14075999    -1751.39452006
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -190.26609209
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92245272 eV

  energy without entropy =      -40.92245272  energy(sigma->0) =      -40.92245272


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




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


    POTLOK:  cpu time    0.0162: real time    0.0165
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1319: real time    0.1322
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0149: real time    0.0150
    MIXING:  cpu time    0.0018: real time    0.0018
    --------------------------------------------
      LOOP:  cpu time    0.1665: real time    0.1672

 eigenvalue-minimisations  :   940
 total energy-change (2. order) : 0.4654851E-07  (-0.7607821E-08)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882304 magnetization 

 Broyden mixing:
  rms(total) = 0.43523E-04    rms(broyden)= 0.43522E-04
  rms(prec ) = 0.55548E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9499
  5.1261  2.7588  2.5920  2.0930  2.0930  1.5186  1.0928  1.0928  1.1539  0.9313
  0.9963

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        23.27413666
  Ewald energy   TEWEN  =       509.01180953
  -Hartree energ DENC   =     -1301.97439265
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90799274
  PAW double counting   =      1747.27033973    -1751.52413942
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -190.26481553
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92245267 eV

  energy without entropy =      -40.92245267  energy(sigma->0) =      -40.92245267


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




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


    POTLOK:  cpu time    0.0162: real time    0.0166
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1035: real time    0.1038
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0149: real time    0.0150
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.1375: real time    0.1383

 eigenvalue-minimisations  :   690
 total energy-change (2. order) :-0.1980243E-07  (-0.1366405E-08)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882288 magnetization 

 Broyden mixing:
  rms(total) = 0.64077E-05    rms(broyden)= 0.64075E-05
  rms(prec ) = 0.84048E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8901
  5.1345  2.9013  2.5809  2.2761  2.0271  1.4832  1.0668  1.0668  1.1158  1.1158
  0.9566  0.9566

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        23.27413666
  Ewald energy   TEWEN  =       509.01180953
  -Hartree energ DENC   =     -1301.97366376
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90797466
  PAW double counting   =      1747.27415958    -1751.52792122
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -190.26556441
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92245269 eV

  energy without entropy =      -40.92245269  energy(sigma->0) =      -40.92245269


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




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


    POTLOK:  cpu time    0.0164: real time    0.0166
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1072: real time    0.1074
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1251: real time    0.1256

 eigenvalue-minimisations  :   714
 total energy-change (2. order) :-0.3532705E-08  (-0.2165608E-09)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882288 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        23.27413666
  Ewald energy   TEWEN  =       509.01180953
  -Hartree energ DENC   =     -1301.97371289
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90797018
  PAW double counting   =      1747.27512763    -1751.52888634
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -190.26551373
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92245270 eV

  energy without entropy =      -40.92245270  energy(sigma->0) =      -40.92245270


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




 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 -56.9197       2 -56.9197       3 -37.5911       4 -37.5911       5 -69.6992
       6 -69.6992
 
 
 
 E-fermi :  -0.4217     XC(G=0):  -6.4819     alpha+bet : -5.6123


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.7765      2.00000
      2     -17.5718      2.00000
      3     -14.7290      2.00000
      4     -10.2851      2.00000
      5      -7.9192      2.00000
      6      -6.7131      2.00000
      7      -5.5744      2.00000
      8      -3.5335      2.00000
      9      -1.5120      2.00000
     10      -0.5807      2.00000
     11       3.4934      0.00000
     12       4.8847      0.00000
     13       5.3438      0.00000
     14       6.0575      0.00000

 k-point     2 :       0.1429    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.3810      2.00000
      2     -17.2679      2.00000
      3     -14.4355      2.00000
      4      -9.8932      2.00000
      5      -8.4345      2.00000
      6      -7.7185      2.00000
      7      -5.8303      2.00000
      8      -5.0290      2.00000
      9      -1.5273      2.00000
     10      -0.5062      2.00000
     11       3.8143      0.00000
     12       5.3271      0.00000
     13       5.3576      0.00000
     14       7.0996      0.00000

 k-point     3 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.2129      2.00000
      2     -16.5776      2.00000
      3     -13.8444      2.00000
      4     -11.0118      2.00000
      5      -8.7558      2.00000
      6      -8.4632      2.00000
      7      -7.2582      2.00000
      8      -6.2275      2.00000
      9      -1.7296      2.00000
     10      -0.7117      2.00000
     11       4.2908      0.00000
     12       5.1216      0.00000
     13       6.3702      0.00000
     14       8.2247      0.00000

 k-point     4 :       0.4286    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.3566      2.00000
      2     -17.2013      2.00000
      3     -13.2652      2.00000
      4     -11.1742      2.00000
      5     -10.8109      2.00000
      6      -9.0072      2.00000
      7      -7.1939      2.00000
      8      -6.1105      2.00000
      9      -2.0840      2.00000
     10      -1.5097      2.00000
     11       5.0025      0.00000
     12       6.9730      0.00000
     13       7.0065      0.00000
     14       8.4479      0.00000

 k-point     5 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.7764      2.00000
      2     -17.5718      2.00000
      3     -14.7290      2.00000
      4     -10.2862      2.00000
      5      -7.9162      2.00000
      6      -6.7131      2.00000
      7      -5.5742      2.00000
      8      -3.5335      2.00000
      9      -1.4837      2.00000
     10      -0.6084      2.00000
     11       3.2499      0.00000
     12       5.0579      0.00000
     13       5.2504      0.00000
     14       6.4101      0.00000

 k-point     6 :       0.1429    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.3810      2.00000
      2     -17.2679      2.00000
      3     -14.4355      2.00000
      4      -9.8942      2.00000
      5      -8.4345      2.00000
      6      -7.7159      2.00000
      7      -5.8303      2.00000
      8      -5.0289      2.00000
      9      -1.5091      2.00000
     10      -0.5245      2.00000
     11       3.7029      0.00000
     12       5.1979      0.00000
     13       5.4419      0.00000
     14       7.1626      0.00000

 k-point     7 :       0.2857    0.5000    0.0000
  band No.  band energies     occupation 
      1     -21.2129      2.00000
      2     -16.5776      2.00000
      3     -13.8444      2.00000
      4     -11.0118      2.00000
      5      -8.7566      2.00000
      6      -8.4629      2.00000
      7      -7.2578      2.00000
      8      -6.2265      2.00000
      9      -1.7263      2.00000
     10      -0.7152      2.00000
     11       4.4971      0.00000
     12       5.0094      0.00000
     13       5.9125      0.00000
     14       8.2314      0.00000

 k-point     8 :       0.4286    0.5000    0.0000
  band No.  band energies     occupation 
      1     -19.3566      2.00000
      2     -17.2013      2.00000
      3     -13.2652      2.00000
      4     -11.1741      2.00000
      5     -10.8109      2.00000
      6      -9.0072      2.00000
      7      -7.1943      2.00000
      8      -6.1100      2.00000
      9      -2.0841      2.00000
     10      -1.5096      2.00000
     11       5.0712      0.00000
     12       6.7303      0.00000
     13       7.5185      0.00000
     14       7.8472      0.00000

 k-point     9 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.3561      2.00000
      2     -19.1962      2.00000
      3     -12.9173      2.00000
      4      -9.4809      2.00000
      5      -8.9177      2.00000
      6      -6.3607      2.00000
      7      -5.4990      2.00000
      8      -4.1704      2.00000
      9      -2.0509      2.00000
     10      -1.1338      2.00000
     11       3.9091      0.00000
     12       5.1244      0.00000
     13       5.7215      0.00000
     14       5.9472      0.00000

 k-point    10 :       0.1429    0.0000    0.2500
  band No.  band energies     occupation 
      1     -21.9641      2.00000
      2     -18.8449      2.00000
      3     -12.7198      2.00000
      4      -9.1479      2.00000
      5      -8.7787      2.00000
      6      -7.9925      2.00000
      7      -5.9925      2.00000
      8      -5.3415      2.00000
      9      -1.8717      2.00000
     10      -1.0552      2.00000
     11       4.2320      0.00000
     12       5.6682      0.00000
     13       6.1056      0.00000
     14       7.1539      0.00000

 k-point    11 :       0.2857    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.8098      2.00000
      2     -17.8849      2.00000
      3     -12.9395      2.00000
      4     -10.1281      2.00000
      5      -9.8326      2.00000
      6      -8.0211      2.00000
      7      -7.3179      2.00000
      8      -5.9270      2.00000
      9      -1.7981      2.00000
     10      -1.2280      2.00000
     11       4.5680      0.00000
     12       6.0345      0.00000
     13       6.6547      0.00000
     14       7.7114      0.00000

 k-point    12 :       0.4286    0.0000    0.2500
  band No.  band energies     occupation 
      1     -19.0067      2.00000
      2     -17.3039      2.00000
      3     -14.1799      2.00000
      4     -12.5297      2.00000
      5      -9.4219      2.00000
      6      -7.9878      2.00000
      7      -6.6851      2.00000
      8      -6.0529      2.00000
      9      -2.2094      2.00000
     10      -1.9448      2.00000
     11       5.3501      0.00000
     12       7.0752      0.00000
     13       7.2341      0.00000
     14       8.5510      0.00000

 k-point    13 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -22.3561      2.00000
      2     -19.1961      2.00000
      3     -12.9175      2.00000
      4      -9.4818      2.00000
      5      -8.9170      2.00000
      6      -6.3607      2.00000
      7      -5.4968      2.00000
      8      -4.1704      2.00000
      9      -2.0338      2.00000
     10      -1.1391      2.00000
     11       3.6490      0.00000
     12       5.1175      0.00000
     13       5.5557      0.00000
     14       6.5041      0.00000

 k-point    14 :       0.1429    0.5000    0.2500
  band No.  band energies     occupation 
      1     -21.9641      2.00000
      2     -18.8449      2.00000
      3     -12.7199      2.00000
      4      -9.1487      2.00000
      5      -8.7781      2.00000
      6      -7.9925      2.00000
      7      -5.9918      2.00000
      8      -5.3404      2.00000
      9      -1.8592      2.00000
     10      -1.0586      2.00000
     11       4.1296      0.00000
     12       5.3132      0.00000
     13       6.3996      0.00000
     14       7.4149      0.00000

 k-point    15 :       0.2857    0.5000    0.2500
  band No.  band energies     occupation 
      1     -20.8098      2.00000
      2     -17.8848      2.00000
      3     -12.9395      2.00000
      4     -10.1283      2.00000
      5      -9.8326      2.00000
      6      -8.0218      2.00000
      7      -7.3175      2.00000
      8      -5.9263      2.00000
      9      -1.7948      2.00000
     10      -1.2283      2.00000
     11       4.8186      0.00000
     12       5.4699      0.00000
     13       6.7851      0.00000
     14       7.7315      0.00000

 k-point    16 :       0.4286    0.5000    0.2500
  band No.  band energies     occupation 
      1     -19.0067      2.00000
      2     -17.3039      2.00000
      3     -14.1799      2.00000
      4     -12.5296      2.00000
      5      -9.4220      2.00000
      6      -7.9878      2.00000
      7      -6.6855      2.00000
      8      -6.0526      2.00000
      9      -2.2095      2.00000
     10      -1.9447      2.00000
     11       5.4192      0.00000
     12       6.9462      0.00000
     13       7.4930      0.00000
     14       8.1298      0.00000

 k-point    17 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.1206      2.00000
      2     -21.1206      2.00000
      3     -10.7400      2.00000
      4     -10.7400      2.00000
      5      -7.1547      2.00000
      6      -7.1547      2.00000
      7      -5.3935      2.00000
      8      -5.3935      2.00000
      9      -2.1418      2.00000
     10      -2.1418      2.00000
     11       5.5132      0.00000
     12       5.5132      0.00000
     13       5.9547      0.00000
     14       5.9547      0.00000

 k-point    18 :       0.1429    0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.7406      2.00000
      2     -20.7406      2.00000
      3     -10.6050      2.00000
      4     -10.6050      2.00000
      5      -7.4289      2.00000
      6      -7.4289      2.00000
      7      -6.4988      2.00000
      8      -6.4988      2.00000
      9      -1.9979      2.00000
     10      -1.9979      2.00000
     11       5.7228      0.00000
     12       5.7228      0.00000
     13       6.9200      0.00000
     14       6.9200      0.00000

 k-point    19 :       0.2857    0.0000    0.5000
  band No.  band energies     occupation 
      1     -19.6385      2.00000
      2     -19.6385      2.00000
      3     -11.5541      2.00000
      4     -11.5541      2.00000
      5      -8.6162      2.00000
      6      -8.6162      2.00000
      7      -6.2818      2.00000
      8      -6.2818      2.00000
      9      -1.9448      2.00000
     10      -1.9448      2.00000
     11       5.7454      0.00000
     12       5.7454      0.00000
     13       7.5833      0.00000
     14       7.5833      0.00000

 k-point    20 :       0.4286    0.0000    0.5000
  band No.  band energies     occupation 
      1     -18.0922      2.00000
      2     -18.0922      2.00000
      3     -14.0200      2.00000
      4     -14.0200      2.00000
      5      -7.9937      2.00000
      6      -7.9937      2.00000
      7      -5.9910      2.00000
      8      -5.9910      2.00000
      9      -2.2467      2.00000
     10      -2.2467      2.00000
     11       5.6722      0.00000
     12       5.6722      0.00000
     13       7.6165      0.00000
     14       7.6165      0.00000

 k-point    21 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -21.1206      2.00000
      2     -21.1206      2.00000
      3     -10.7403      2.00000
      4     -10.7403      2.00000
      5      -7.1549      2.00000
      6      -7.1549      2.00000
      7      -5.3935      2.00000
      8      -5.3935      2.00000
      9      -2.1304      2.00000
     10      -2.1304      2.00000
     11       5.0416      0.00000
     12       5.0416      0.00000
     13       6.1232      0.00000
     14       6.1232      0.00000

 k-point    22 :       0.1429    0.5000    0.5000
  band No.  band energies     occupation 
      1     -20.7406      2.00000
      2     -20.7406      2.00000
      3     -10.6052      2.00000
      4     -10.6052      2.00000
      5      -7.4291      2.00000
      6      -7.4291      2.00000
      7      -6.4987      2.00000
      8      -6.4987      2.00000
      9      -1.9895      2.00000
     10      -1.9895      2.00000
     11       5.5359      0.00000
     12       5.5359      0.00000
     13       6.8080      0.00000
     14       6.8080      0.00000

 k-point    23 :       0.2857    0.5000    0.5000
  band No.  band energies     occupation 
      1     -19.6385      2.00000
      2     -19.6385      2.00000
      3     -11.5541      2.00000
      4     -11.5541      2.00000
      5      -8.6163      2.00000
      6      -8.6163      2.00000
      7      -6.2819      2.00000
      8      -6.2819      2.00000
      9      -1.9423      2.00000
     10      -1.9423      2.00000
     11       5.9146      0.00000
     12       5.9146      0.00000
     13       7.0746      0.00000
     14       7.0746      0.00000

 k-point    24 :       0.4286    0.5000    0.5000
  band No.  band energies     occupation 
      1     -18.0922      2.00000
      2     -18.0922      2.00000
      3     -14.0200      2.00000
      4     -14.0200      2.00000
      5      -7.9938      2.00000
      6      -7.9938      2.00000
      7      -5.9910      2.00000
      8      -5.9910      2.00000
      9      -2.2467      2.00000
     10      -2.2467      2.00000
     11       5.6874      0.00000
     12       5.6874      0.00000
     13       7.6999      0.00000
     14       7.6999      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
 10.126  13.464  -0.006  -0.002   0.000   0.018   0.005  -0.000
 13.464  17.901  -0.008  -0.002   0.000   0.023   0.007  -0.000
 -0.006  -0.008  -4.278   0.003   0.000   8.381  -0.005  -0.000
 -0.002  -0.002   0.003  -4.286  -0.000  -0.005   8.396   0.000
  0.000   0.000   0.000  -0.000  -4.287  -0.000   0.000   8.398
  0.018   0.023   8.381  -0.005  -0.000 -18.549   0.010   0.000
  0.005   0.007  -0.005   8.396   0.000   0.010 -18.582  -0.000
 -0.000  -0.000  -0.000   0.000   8.398   0.000  -0.000 -18.584
 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    0.0153: real time    0.0154
    FORLOC:  cpu time    0.0022: real time    0.0023
    FORNL :  cpu time    0.0081: real time    0.0082
    STRESS:  cpu time    0.0654: real time    0.0658
    FORCOR:  cpu time    0.0178: real time    0.0179
    FORHAR:  cpu time    0.0051: real time    0.0052
    MIXING:  cpu time    0.0013: real time    0.0013
    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)   -0.43159

 E6    (eV) :    -0.3153
 E8    (eV) :    -0.1163
 % E8        : 26.95
    FORVDW:  cpu time    0.0479: real time    0.0504

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    23.27414    23.27414    23.27414
  Ewald    1154.83299 -1769.18888  1123.36703    -0.00000     0.00000    -0.00000
  Hartree  1237.79408 -1165.65105  1229.83069    -0.00000     0.00000     0.00000
  E(xc)     -79.46286   -80.34678   -79.46306    -0.00000     0.00000     0.00000
  Local   -2629.62784  2662.37584 -2596.06063     0.00000    -0.00000     0.00000
  n-local   -35.76313   -43.42612   -36.18687     0.00000     0.00000     0.22711
  augment     1.21714     2.43132     1.36896    -0.00000    -0.00000    -0.00000
  Kinetic   327.26473   369.56179   333.40660     0.00000    -0.00000    -1.56393
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.43589    -0.11867    -0.43953     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.90665    -1.08842    -0.90267     0.00000     0.00000     0.00000
  in kB     -18.98398   -22.79001   -18.90078     0.00000     0.00000     0.00000
  external pressure =      -20.23 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       76.52
      direct lattice vectors                 reciprocal lattice vectors
     2.379539967  0.000000000  0.000000000     0.420249298  0.000000000  0.000000000
     0.000000000  8.000000000  0.000000000     0.000000000  0.125000000  0.000000000
     0.000000000  0.000000000  4.019559860     0.000000000  0.000000000  0.248783458

  length of vectors
     2.379539967  8.000000000  4.019559860     0.420249298  0.125000000  0.248783458


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.304E-08 -.159E+03 -.748E+01   -.666E-07 0.164E+03 0.933E+01   -.434E-17 -.566E+01 -.177E+01   0.503E-13 0.116E-04 0.256E-06
   0.529E-07 0.159E+03 -.748E+01   0.666E-07 -.164E+03 0.933E+01   -.105E-17 0.566E+01 -.177E+01   -.592E-13 -.116E-04 0.255E-06
   0.637E-10 -.119E+03 -.102E+02   -.141E-08 0.124E+03 0.114E+02   0.579E-19 -.526E+01 -.129E+01   0.284E-14 -.434E-06 -.980E-06
   0.222E-07 0.119E+03 -.102E+02   0.141E-08 -.124E+03 0.114E+02   -.804E-19 0.526E+01 -.129E+01   -.531E-14 0.434E-06 -.981E-06
   0.165E-08 -.170E+03 0.131E+02   -.701E-07 0.194E+03 -.208E+02   -.209E-17 -.239E+02 0.769E+01   0.617E-13 0.301E-04 -.224E-04
   0.167E-06 0.170E+03 0.131E+02   0.701E-07 -.194E+03 -.208E+02   0.188E-17 0.239E+02 0.769E+01   -.144E-12 -.301E-04 -.224E-04
 -----------------------------------------------------------------------------------------------
   0.246E-06 0.501E-05 -.927E+01   0.405E-14 0.000E+00 -.711E-14   -.562E-17 -.355E-14 0.927E+01   -.936E-13 0.724E-10 -.462E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.38443      2.34553         0.000000      0.157132      0.072943
      1.18977      7.61557      0.33575         0.000000     -0.157132      0.072943
      0.00000      1.47913      2.60717        -0.000000     -0.323604     -0.073421
      1.18977      6.52087      0.59739        -0.000000      0.323604     -0.073421
      0.00000      0.28453      0.86320        -0.000000     -0.231086      0.000478
      1.18977      7.71547      2.87298        -0.000000      0.231086      0.000478
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000005     -0.000145


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -41.35404297 eV

  energy  without entropy=      -41.35404297  energy(sigma->0) =      -41.35404297
  enthalpy is  TOTEN    =       -41.35399521 eV   P V=        0.00004776



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


    POTLOK:  cpu time    0.0185: real time    0.0185


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


     LOOP+:  cpu time    2.8397: real time    2.8666
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    38299. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       2399. kBytes
   fftplans  :       1614. kBytes
   grid      :       2891. kBytes
   one-center:          3. kBytes
   wavefun   :       1392. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        3.421
                            User time (sec):        3.215
                          System time (sec):        0.206
                         Elapsed time (sec):        3.508
  
                   Maximum memory used (kb):       75448.
                   Average memory used (kb):           0.
  
                          Minor page faults:        16624
                          Major page faults:            0
                 Voluntary context switches:         1583
