 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  0.027  0.584-   3 1.13   6 1.46   6 1.46   5 1.49
   2  0.500  0.973  0.084-   4 1.13   5 1.46   5 1.46   6 1.49
   3  0.000  0.106  0.649-   1 1.13
   4  0.500  0.894  0.149-   2 1.13
   5  0.000  0.020  0.215-   2 1.46   2 1.46   1 1.49
   6  0.500  0.980  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  =     5.8834901689
  
  Lattice vectors:
  
 A1 = (  -2.3795399666,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000,  -4.0195598602)
 A3 = (   0.0000000000, -14.0000000000,   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   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  0.035714  0.000000      1.000000
  0.060036  0.035714  0.000000      2.000000
  0.120071  0.035714  0.000000      2.000000
  0.180107  0.035714  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  0.035714  0.062196      2.000000
  0.060036  0.035714  0.062196      4.000000
  0.120071  0.035714  0.062196      4.000000
  0.180107  0.035714  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  0.035714  0.124392      1.000000
  0.060036  0.035714  0.124392      2.000000
  0.120071  0.035714  0.124392      2.000000
  0.180107  0.035714  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 = 134400
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  12549
   dimension x,y,z NGX =    24 NGY =  140 NGZ =   40
   dimension x,y,z NGXF=    48 NGYF=  280 NGZF=   80
   support grid    NGXF=    48 NGYF=  280 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 32.29  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.               =      22.32       150.61
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.868597  1.641410 10.265061  0.754461
  Thomas-Fermi vector in A             =   1.987298
 
 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 :      133.91
      direct lattice vectors                 reciprocal lattice vectors
     2.379539967  0.000000000  0.000000000     0.420249298  0.000000000  0.000000000
     0.000000000 14.000000000  0.000000000     0.000000000  0.071428571  0.000000000
     0.000000000  0.000000000  4.019559860     0.000000000  0.000000000  0.248783458

  length of vectors
     2.379539967 14.000000000  4.019559860     0.420249298  0.071428571  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  0.03571429  0.00000000       0.018
   0.06003561  0.03571429  0.00000000       0.036
   0.12007123  0.03571429  0.00000000       0.036
   0.18010684  0.03571429  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  0.03571429  0.06219586       0.036
   0.06003561  0.03571429  0.06219586       0.071
   0.12007123  0.03571429  0.06219586       0.071
   0.18010684  0.03571429  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  0.03571429  0.12439173       0.018
   0.06003561  0.03571429  0.12439173       0.036
   0.12007123  0.03571429  0.12439173       0.036
   0.18010684  0.03571429  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  0.02745914  0.58353001
   0.50000000  0.97254086  0.08353001
   0.00000000  0.10565215  0.64862001
   0.50000000  0.89434785  0.14862001
   0.00000000  0.02032333  0.21475001
   0.50000000  0.97967667  0.71474999
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.38442790  2.34553380
   1.18976998 13.61557210  0.33575387
   0.00000000  1.47913011  2.60716695
   1.18976998 12.52086989  0.59738702
   0.00000000  0.28452668  0.86320051
   1.18976998 13.71547332  2.87298038
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:    6921
 k-point  2 :   0.1429 0.0000 0.0000  plane waves:    6913
 k-point  3 :   0.2857 0.0000 0.0000  plane waves:    6885
 k-point  4 :   0.4286 0.0000 0.0000  plane waves:    6861
 k-point  5 :   0.0000 0.5000 0.0000  plane waves:    6932
 k-point  6 :   0.1429 0.5000 0.0000  plane waves:    6928
 k-point  7 :   0.2857 0.5000 0.0000  plane waves:    6882
 k-point  8 :   0.4286 0.5000 0.0000  plane waves:    6848
 k-point  9 :   0.0000 0.0000 0.2500  plane waves:    6899
 k-point 10 :   0.1429 0.0000 0.2500  plane waves:    6886
 k-point 11 :   0.2857 0.0000 0.2500  plane waves:    6877
 k-point 12 :   0.4286 0.0000 0.2500  plane waves:    6845
 k-point 13 :   0.0000 0.5000 0.2500  plane waves:    6914
 k-point 14 :   0.1429 0.5000 0.2500  plane waves:    6894
 k-point 15 :   0.2857 0.5000 0.2500  plane waves:    6894
 k-point 16 :   0.4286 0.5000 0.2500  plane waves:    6828
 k-point 17 :   0.0000 0.0000 0.5000  plane waves:    6942
 k-point 18 :   0.1429 0.0000 0.5000  plane waves:    6910
 k-point 19 :   0.2857 0.0000 0.5000  plane waves:    6882
 k-point 20 :   0.4286 0.0000 0.5000  plane waves:    6822
 k-point 21 :   0.0000 0.5000 0.5000  plane waves:    6912
 k-point 22 :   0.1429 0.5000 0.5000  plane waves:    6896
 k-point 23 :   0.2857 0.5000 0.5000  plane waves:    6876
 k-point 24 :   0.4286 0.5000 0.5000  plane waves:    6836

 maximum and minimum number of plane-waves per node :       879      847

 maximum number of plane-waves:      6942
 maximum index in each direction: 
   IXMAX=    5   IYMAX=   32   IZMAX=    9
   IXMIN=   -5   IYMIN=  -32   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    44415. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       4139. kBytes
   fftplans  :       2825. kBytes
   grid      :       5062. kBytes
   one-center:          3. kBytes
   wavefun   :       2386. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0002
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 11   NGY = 65   NGZ = 19
  (NGX  = 48   NGY  =280   NGZ  = 80)
  gives a total of  13585 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=   0.346
 Maximum number of real-space cells 5x 1x 3
 Maximum number of reciprocal cells 2x 7x 2

    FEWALD:  cpu time    0.0014: real time    0.0014


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


    POTLOK:  cpu time    0.0357: real time    0.0383
    SETDIJ:  cpu time    0.0022: real time    0.0023
     EDDAV:  cpu time    0.1909: real time    0.2029
       DOS:  cpu time    0.0008: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.2296: real time    0.2463

 eigenvalue-minimisations  :   672
 total energy-change (2. order) : 0.1758547E+03  (-0.1040621E+04)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.29950666
  Ewald energy   TEWEN  =      2336.36608641
  -Hartree energ DENC   =     -3019.75220209
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22947309
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00020150
  eigenvalues    EBANDS =       -71.12605846
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       175.85468502 eV

  energy without entropy =      175.85488651  energy(sigma->0) =      175.85478576


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




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


     EDDAV:  cpu time    0.2537: real time    0.2545
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.2538: real time    0.2546

 eigenvalue-minimisations  :  1046
 total energy-change (2. order) :-0.1972594E+03  (-0.1850778E+03)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.29950666
  Ewald energy   TEWEN  =      2336.36608641
  -Hartree energ DENC   =     -3019.75220209
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22947309
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -268.38563891
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.40469394 eV

  energy without entropy =      -21.40469394  energy(sigma->0) =      -21.40469394


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




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


     EDDAV:  cpu time    0.2142: real time    0.2152
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.2144: real time    0.2153

 eigenvalue-minimisations  :   852
 total energy-change (2. order) :-0.2123430E+02  (-0.2118497E+02)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.29950666
  Ewald energy   TEWEN  =      2336.36608641
  -Hartree energ DENC   =     -3019.75220209
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22947309
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -289.61993652
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.63899154 eV

  energy without entropy =      -42.63899154  energy(sigma->0) =      -42.63899154


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




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


     EDDAV:  cpu time    0.2288: real time    0.2295
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.2289: real time    0.2297

 eigenvalue-minimisations  :   966
 total energy-change (2. order) :-0.3485172E+00  (-0.3476935E+00)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.29950666
  Ewald energy   TEWEN  =      2336.36608641
  -Hartree energ DENC   =     -3019.75220209
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22947309
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -289.96845370
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.98750873 eV

  energy without entropy =      -42.98750873  energy(sigma->0) =      -42.98750873


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




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


     EDDAV:  cpu time    0.2264: real time    0.2281
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0260: real time    0.0281
    MIXING:  cpu time    0.0027: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    0.2554: real time    0.2609

 eigenvalue-minimisations  :   924
 total energy-change (2. order) :-0.8842124E-02  (-0.8838720E-02)
 number of electron      20.0000001 magnetization 
 augmentation part        0.7705844 magnetization 

 Broyden mixing:
  rms(total) = 0.10404E+01    rms(broyden)= 0.10404E+01
  rms(prec ) = 0.11557E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.29950666
  Ewald energy   TEWEN  =      2336.36608641
  -Hartree energ DENC   =     -3019.75220209
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22947309
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -289.97729583
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.99635086 eV

  energy without entropy =      -42.99635086  energy(sigma->0) =      -42.99635086


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




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


    POTLOK:  cpu time    0.0322: real time    0.0324
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.2471: real time    0.2477
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0269: real time    0.0270
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.3094: real time    0.3106

 eigenvalue-minimisations  :   978
 total energy-change (2. order) : 0.1644510E+01  (-0.3184500E+00)
 number of electron      20.0000001 magnetization 
 augmentation part        0.7053441 magnetization 

 Broyden mixing:
  rms(total) = 0.55177E+00    rms(broyden)= 0.55177E+00
  rms(prec ) = 0.59975E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6411
  1.6411

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.29950666
  Ewald energy   TEWEN  =      2336.36608641
  -Hartree energ DENC   =     -3044.25884514
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        73.53082810
  PAW double counting   =       989.02221923     -992.94219301
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -264.74605898
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.35184045 eV

  energy without entropy =      -41.35184045  energy(sigma->0) =      -41.35184045


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




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


    POTLOK:  cpu time    0.0333: real time    0.0336
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.2272: real time    0.2278
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0253: real time    0.0254
    MIXING:  cpu time    0.0019: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    0.2893: real time    0.2901

 eigenvalue-minimisations  :   930
 total energy-change (2. order) : 0.3892480E+00  (-0.7109851E-01)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6904743 magnetization 

 Broyden mixing:
  rms(total) = 0.21638E+00    rms(broyden)= 0.21638E+00
  rms(prec ) = 0.23081E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7693
  1.1792  2.3594

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.29950666
  Ewald energy   TEWEN  =      2336.36608641
  -Hartree energ DENC   =     -3062.12768206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.47931643
  PAW double counting   =      1430.30983146    -1434.49069854
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -247.17556914
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.96259250 eV

  energy without entropy =      -40.96259250  energy(sigma->0) =      -40.96259250


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




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


    POTLOK:  cpu time    0.0317: real time    0.0320
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.2232: real time    0.2238
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0254: real time    0.0254
    MIXING:  cpu time    0.0019: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    0.2843: real time    0.2851

 eigenvalue-minimisations  :   948
 total energy-change (2. order) : 0.3441692E-01  (-0.1002175E-01)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6893888 magnetization 

 Broyden mixing:
  rms(total) = 0.56356E-01    rms(broyden)= 0.56356E-01
  rms(prec ) = 0.65535E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7403
  1.1158  2.3455  1.7595

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.29950666
  Ewald energy   TEWEN  =      2336.36608641
  -Hartree energ DENC   =     -3070.16198259
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.85604574
  PAW double counting   =      1707.54833406    -1711.82189495
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -239.39088718
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92817558 eV

  energy without entropy =      -40.92817558  energy(sigma->0) =      -40.92817558


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




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


    POTLOK:  cpu time    0.0320: real time    0.0323
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.2187: real time    0.2193
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0254: real time    0.0255
    MIXING:  cpu time    0.0018: real time    0.0018
    --------------------------------------------
      LOOP:  cpu time    0.2795: real time    0.2805

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.4500491E-02  (-0.1290898E-02)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6890948 magnetization 

 Broyden mixing:
  rms(total) = 0.11486E-01    rms(broyden)= 0.11486E-01
  rms(prec ) = 0.24571E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6370
  2.4610  1.0801  1.0801  1.9268

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.29950666
  Ewald energy   TEWEN  =      2336.36608641
  -Hartree energ DENC   =     -3072.09359456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.85822776
  PAW double counting   =      1743.20228424    -1747.46184324
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -237.47095864
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92367509 eV

  energy without entropy =      -40.92367509  energy(sigma->0) =      -40.92367509


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




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


    POTLOK:  cpu time    0.0320: real time    0.0322
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.2289: real time    0.2303
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0254: real time    0.0254
    MIXING:  cpu time    0.0017: real time    0.0018
    --------------------------------------------
      LOOP:  cpu time    0.2897: real time    0.2914

 eigenvalue-minimisations  :   946
 total energy-change (2. order) : 0.1592116E-02  (-0.9932033E-04)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6888526 magnetization 

 Broyden mixing:
  rms(total) = 0.69929E-02    rms(broyden)= 0.69929E-02
  rms(prec ) = 0.18482E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6916
  2.3574  2.3574  1.0136  1.2384  1.4913

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.29950666
  Ewald energy   TEWEN  =      2336.36608641
  -Hartree energ DENC   =     -3073.80505861
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.87871815
  PAW double counting   =      1754.53691174    -1758.79532429
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -235.77953931
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92208297 eV

  energy without entropy =      -40.92208297  energy(sigma->0) =      -40.92208297


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




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


    POTLOK:  cpu time    0.0319: real time    0.0322
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.2128: real time    0.2134
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0254: real time    0.0255
    MIXING:  cpu time    0.0018: real time    0.0018
    --------------------------------------------
      LOOP:  cpu time    0.2738: real time    0.2747

 eigenvalue-minimisations  :   864
 total energy-change (2. order) : 0.1333434E-02  (-0.2466639E-03)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6889080 magnetization 

 Broyden mixing:
  rms(total) = 0.59919E-02    rms(broyden)= 0.59918E-02
  rms(prec ) = 0.10874E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7449
  3.0281  2.5434  1.6845  1.0244  1.0945  1.0945

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.29950666
  Ewald energy   TEWEN  =      2336.36608641
  -Hartree energ DENC   =     -3077.12196421
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.89540458
  PAW double counting   =      1746.52382162    -1750.77742615
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -232.48279471
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92074954 eV

  energy without entropy =      -40.92074954  energy(sigma->0) =      -40.92074954


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




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


    POTLOK:  cpu time    0.0318: real time    0.0321
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.2113: real time    0.2119
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0254: real time    0.0255
    MIXING:  cpu time    0.0019: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    0.2724: real time    0.2734

 eigenvalue-minimisations  :   848
 total energy-change (2. order) : 0.3219774E-03  (-0.6742384E-04)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881273 magnetization 

 Broyden mixing:
  rms(total) = 0.31960E-02    rms(broyden)= 0.31960E-02
  rms(prec ) = 0.65340E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9583
  3.8942  2.6920  2.1821  1.8192  1.0940  1.0940  0.9326

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.29950666
  Ewald energy   TEWEN  =      2336.36608641
  -Hartree energ DENC   =     -3078.65386702
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.91117612
  PAW double counting   =      1749.75410674    -1754.00800715
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -230.96604560
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92042756 eV

  energy without entropy =      -40.92042756  energy(sigma->0) =      -40.92042756


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




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


    POTLOK:  cpu time    0.0312: real time    0.0315
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.2144: real time    0.2152
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0273: real time    0.0274
    MIXING:  cpu time    0.0020: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    0.2767: real time    0.2779

 eigenvalue-minimisations  :   816
 total energy-change (2. order) :-0.1602596E-03  (-0.2973231E-04)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882805 magnetization 

 Broyden mixing:
  rms(total) = 0.20734E-02    rms(broyden)= 0.20734E-02
  rms(prec ) = 0.34724E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0278
  5.0331  2.4541  2.4541  1.5350  1.5350  0.9330  1.1391  1.1391

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.29950666
  Ewald energy   TEWEN  =      2336.36608641
  -Hartree energ DENC   =     -3079.75317300
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90941058
  PAW double counting   =      1746.46198366    -1750.71487656
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -229.86614185
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92058782 eV

  energy without entropy =      -40.92058782  energy(sigma->0) =      -40.92058782


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




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


    POTLOK:  cpu time    0.0320: real time    0.0323
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.2119: real time    0.2124
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0255: real time    0.0256
    MIXING:  cpu time    0.0019: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    0.2730: real time    0.2738

 eigenvalue-minimisations  :   858
 total energy-change (2. order) :-0.4336280E-03  (-0.1095624E-04)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882489 magnetization 

 Broyden mixing:
  rms(total) = 0.10989E-02    rms(broyden)= 0.10989E-02
  rms(prec ) = 0.19212E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2377
  6.8422  3.0032  2.3551  2.1361  1.5002  0.9452  1.1279  1.1148  1.1148

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.29950666
  Ewald energy   TEWEN  =      2336.36608641
  -Hartree energ DENC   =     -3080.30147935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.91221047
  PAW double counting   =      1747.07816381    -1751.33244902
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -229.31967669
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92102145 eV

  energy without entropy =      -40.92102145  energy(sigma->0) =      -40.92102145


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




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


    POTLOK:  cpu time    0.0304: real time    0.0307
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.1969: real time    0.1974
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0255: real time    0.0256
    MIXING:  cpu time    0.0019: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    0.2568: real time    0.2576

 eigenvalue-minimisations  :   786
 total energy-change (2. order) :-0.5541832E-03  (-0.8421935E-05)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882457 magnetization 

 Broyden mixing:
  rms(total) = 0.57293E-03    rms(broyden)= 0.57293E-03
  rms(prec ) = 0.84639E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4286
  7.5087  4.2395  2.5774  2.2007  1.9571  1.5395  1.1379  1.1379  0.9407  1.0470

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.29950666
  Ewald energy   TEWEN  =      2336.36608641
  -Hartree energ DENC   =     -3080.32233550
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90855990
  PAW double counting   =      1746.94865107    -1751.20261981
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -229.29604064
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92157563 eV

  energy without entropy =      -40.92157563  energy(sigma->0) =      -40.92157563


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




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


    POTLOK:  cpu time    0.0311: real time    0.0314
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.2035: real time    0.2041
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0254: real time    0.0255
    MIXING:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.2644: real time    0.2653

 eigenvalue-minimisations  :   810
 total energy-change (2. order) :-0.3067334E-03  (-0.7364293E-05)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882535 magnetization 

 Broyden mixing:
  rms(total) = 0.26282E-03    rms(broyden)= 0.26282E-03
  rms(prec ) = 0.29750E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5063
  8.6919  4.7914  2.6901  2.5488  1.9912  0.9287  1.0009  1.1207  1.1207  1.3422
  1.3422

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.29950666
  Ewald energy   TEWEN  =      2336.36608641
  -Hartree energ DENC   =     -3080.30438801
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90836003
  PAW double counting   =      1747.54685514    -1751.80061130
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -229.31430757
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92188237 eV

  energy without entropy =      -40.92188237  energy(sigma->0) =      -40.92188237


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




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


    POTLOK:  cpu time    0.0315: real time    0.0318
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.2222: real time    0.2229
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0254: real time    0.0255
    MIXING:  cpu time    0.0021: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    0.2831: real time    0.2842

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3044211E-04  (-0.4015461E-06)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882324 magnetization 

 Broyden mixing:
  rms(total) = 0.10301E-03    rms(broyden)= 0.10301E-03
  rms(prec ) = 0.12054E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4934
  8.9683  5.0512  2.7690  2.5661  1.8797  1.8797  1.4575  1.1284  1.1284  1.1628
  0.9406  0.9888

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.29950666
  Ewald energy   TEWEN  =      2336.36608641
  -Hartree energ DENC   =     -3080.32426649
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90866096
  PAW double counting   =      1747.31440577    -1751.56814694
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -229.29477546
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92191281 eV

  energy without entropy =      -40.92191281  energy(sigma->0) =      -40.92191281


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




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


    POTLOK:  cpu time    0.0318: real time    0.0321
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.2002: real time    0.2008
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0260: real time    0.0260
    MIXING:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    0.2621: real time    0.2629

 eigenvalue-minimisations  :   812
 total energy-change (2. order) :-0.1004301E-04  (-0.1187892E-06)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882392 magnetization 

 Broyden mixing:
  rms(total) = 0.25603E-04    rms(broyden)= 0.25603E-04
  rms(prec ) = 0.30851E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4376
  8.9753  5.2858  2.8641  2.3934  2.3934  2.0169  1.4143  1.1214  1.1214  1.1038
  1.1038  0.9382  0.9576

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.29950666
  Ewald energy   TEWEN  =      2336.36608641
  -Hartree energ DENC   =     -3080.31693063
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90850733
  PAW double counting   =      1747.27955783    -1751.53332699
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -229.30193973
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92192285 eV

  energy without entropy =      -40.92192285  energy(sigma->0) =      -40.92192285


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




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


    POTLOK:  cpu time    0.0324: real time    0.0327
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.1785: real time    0.1790
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0255: real time    0.0256
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    0.2398: real time    0.2406

 eigenvalue-minimisations  :   674
 total energy-change (2. order) :-0.1535911E-05  (-0.8270274E-08)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882402 magnetization 

 Broyden mixing:
  rms(total) = 0.10529E-04    rms(broyden)= 0.10529E-04
  rms(prec ) = 0.12638E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3828
  8.9698  5.3599  2.8607  2.5145  2.5145  1.9465  1.4090  1.4090  0.9398  1.0166
  1.1528  1.1528  1.0566  1.0566

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.29950666
  Ewald energy   TEWEN  =      2336.36608641
  -Hartree energ DENC   =     -3080.31641958
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90851151
  PAW double counting   =      1747.27286895    -1751.52665683
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -229.30243778
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92192439 eV

  energy without entropy =      -40.92192439  energy(sigma->0) =      -40.92192439


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




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


    POTLOK:  cpu time    0.0320: real time    0.0323
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1704: real time    0.1709
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0257: real time    0.0258
    MIXING:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    0.2318: real time    0.2327

 eigenvalue-minimisations  :   630
 total energy-change (2. order) :-0.4070494E-06  (-0.1601464E-08)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882397 magnetization 

 Broyden mixing:
  rms(total) = 0.44403E-05    rms(broyden)= 0.44401E-05
  rms(prec ) = 0.55528E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3502
  8.9773  5.3831  3.0477  2.6277  2.3919  1.9996  1.9996  1.4298  1.1790  1.1790
  1.0952  1.0952  0.9924  0.9278  0.9278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.29950666
  Ewald energy   TEWEN  =      2336.36608641
  -Hartree energ DENC   =     -3080.31550762
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90850861
  PAW double counting   =      1747.27135007    -1751.52514143
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -229.30334377
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92192479 eV

  energy without entropy =      -40.92192479  energy(sigma->0) =      -40.92192479


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




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


    POTLOK:  cpu time    0.0321: real time    0.0324
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1680: real time    0.1684
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0254: real time    0.0254
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    0.2294: real time    0.2302

 eigenvalue-minimisations  :   624
 total energy-change (2. order) :-0.1064725E-06  (-0.4110740E-09)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882398 magnetization 

 Broyden mixing:
  rms(total) = 0.20930E-05    rms(broyden)= 0.20930E-05
  rms(prec ) = 0.23537E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3243
  8.9687  5.3911  3.1626  2.7434  2.4453  2.2682  1.9065  1.4635  1.4635  1.1109
  1.1109  1.1238  1.1238  0.9344  0.9857  0.9857

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.29950666
  Ewald energy   TEWEN  =      2336.36608641
  -Hartree energ DENC   =     -3080.31565487
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90850547
  PAW double counting   =      1747.26724279    -1751.52102984
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -229.30319779
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92192490 eV

  energy without entropy =      -40.92192490  energy(sigma->0) =      -40.92192490


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




--------------------------------------- Iteration      1(  22)  ---------------------------------------


    POTLOK:  cpu time    0.0320: real time    0.0323
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.1821: real time    0.1826
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0255: real time    0.0256
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    0.2436: real time    0.2445

 eigenvalue-minimisations  :   684
 total energy-change (2. order) :-0.1177227E-07  (-0.4703087E-10)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882397 magnetization 

 Broyden mixing:
  rms(total) = 0.10804E-05    rms(broyden)= 0.10804E-05
  rms(prec ) = 0.11715E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3187
  8.9752  5.3893  3.3747  2.8666  2.4738  2.4738  2.0271  2.0271  1.4393  1.1712
  1.1712  1.0996  1.0996  1.0303  0.9694  0.9391  0.8904

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.29950666
  Ewald energy   TEWEN  =      2336.36608641
  -Hartree energ DENC   =     -3080.31583036
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90850704
  PAW double counting   =      1747.26871001    -1751.52249695
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -229.30302400
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92192491 eV

  energy without entropy =      -40.92192491  energy(sigma->0) =      -40.92192491


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




--------------------------------------- Iteration      1(  23)  ---------------------------------------


    POTLOK:  cpu time    0.0323: real time    0.0325
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.1698: real time    0.1703
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.2033: real time    0.2041

 eigenvalue-minimisations  :   624
 total energy-change (2. order) :-0.1802391E-08  (-0.1151511E-10)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882397 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.29950666
  Ewald energy   TEWEN  =      2336.36608641
  -Hartree energ DENC   =     -3080.31575008
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90850642
  PAW double counting   =      1747.26953318    -1751.52331970
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -229.30310409
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92192491 eV

  energy without entropy =      -40.92192491  energy(sigma->0) =      -40.92192491


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




 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 -58.8716       2 -58.8716       3 -39.5435       4 -39.5435       5 -71.6509
       6 -71.6509
 
 
 
 E-fermi :  -2.4132     XC(G=0):  -3.8688     alpha+bet : -3.2070


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7282      2.00000
      2     -19.5235      2.00000
      3     -16.6809      2.00000
      4     -12.2377      2.00000
      5      -9.8700      2.00000
      6      -8.6649      2.00000
      7      -7.5261      2.00000
      8      -5.4853      2.00000
      9      -3.4492      2.00000
     10      -2.5462      2.00000
     11       1.7698      0.00000
     12       1.8301      0.00000
     13       3.2959      0.00000
     14       3.3051      0.00000

 k-point     2 :       0.1429    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.3328      2.00000
      2     -19.2197      2.00000
      3     -16.3874      2.00000
      4     -11.8457      2.00000
      5     -10.3863      2.00000
      6      -9.6695      2.00000
      7      -7.7821      2.00000
      8      -6.9807      2.00000
      9      -3.4698      2.00000
     10      -2.4672      2.00000
     11       2.2017      0.00000
     12       2.2299      0.00000
     13       3.3642      0.00000
     14       3.7818      0.00000

 k-point     3 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.1647      2.00000
      2     -18.5294      2.00000
      3     -15.7963      2.00000
      4     -12.9636      2.00000
      5     -10.7082      2.00000
      6     -10.4150      2.00000
      7      -9.2099      2.00000
      8      -8.1791      2.00000
      9      -3.6796      2.00000
     10      -2.6654      2.00000
     11       2.4602      0.00000
     12       3.3971      0.00000
     13       3.5187      0.00000
     14       5.0913      0.00000

 k-point     4 :       0.4286    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.3084      2.00000
      2     -19.1531      2.00000
      3     -15.2170      2.00000
      4     -13.1260      2.00000
      5     -12.7627      2.00000
      6     -10.9591      2.00000
      7      -9.1462      2.00000
      8      -8.0624      2.00000
      9      -4.0359      2.00000
     10      -3.4616      2.00000
     11       3.0869      0.00000
     12       4.9177      0.00000
     13       5.2712      0.00000
     14       6.1039      0.00000

 k-point     5 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.7283      2.00000
      2     -19.5235      2.00000
      3     -16.6809      2.00000
      4     -12.2377      2.00000
      5      -9.8700      2.00000
      6      -8.6649      2.00000
      7      -7.5261      2.00000
      8      -5.4853      2.00000
      9      -3.4492      2.00000
     10      -2.5462      2.00000
     11       1.6573      0.00000
     12       1.9796      0.00000
     13       3.2067      0.00000
     14       3.4123      0.00000

 k-point     6 :       0.1429    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.3328      2.00000
      2     -19.2197      2.00000
      3     -16.3874      2.00000
      4     -11.8457      2.00000
      5     -10.3863      2.00000
      6      -9.6695      2.00000
      7      -7.7822      2.00000
      8      -6.9807      2.00000
      9      -3.4698      2.00000
     10      -2.4672      2.00000
     11       2.1299      0.00000
     12       2.3079      0.00000
     13       3.3750      0.00000
     14       3.8121      0.00000

 k-point     7 :       0.2857    0.5000    0.0000
  band No.  band energies     occupation 
      1     -23.1647      2.00000
      2     -18.5294      2.00000
      3     -15.7963      2.00000
      4     -12.9636      2.00000
      5     -10.7082      2.00000
      6     -10.4150      2.00000
      7      -9.2099      2.00000
      8      -8.1791      2.00000
      9      -3.6796      2.00000
     10      -2.6654      2.00000
     11       2.4631      0.00000
     12       3.4295      0.00000
     13       3.4611      0.00000
     14       5.2634      0.00000

 k-point     8 :       0.4286    0.5000    0.0000
  band No.  band energies     occupation 
      1     -21.3084      2.00000
      2     -19.1531      2.00000
      3     -15.2170      2.00000
      4     -13.1260      2.00000
      5     -12.7627      2.00000
      6     -10.9591      2.00000
      7      -9.1461      2.00000
      8      -8.0624      2.00000
      9      -4.0358      2.00000
     10      -3.4616      2.00000
     11       3.0870      0.00000
     12       4.9150      0.00000
     13       5.2792      0.00000
     14       6.0770      0.00000

 k-point     9 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -24.3079      2.00000
      2     -21.1479      2.00000
      3     -14.8693      2.00000
      4     -11.4333      2.00000
      5     -10.8695      2.00000
      6      -8.3125      2.00000
      7      -7.4498      2.00000
      8      -6.1222      2.00000
      9      -3.9940      2.00000
     10      -3.0884      2.00000
     11       2.1738      0.00000
     12       2.2710      0.00000
     13       3.5840      0.00000
     14       3.6035      0.00000

 k-point    10 :       0.1429    0.0000    0.2500
  band No.  band energies     occupation 
      1     -23.9159      2.00000
      2     -20.7967      2.00000
      3     -14.6717      2.00000
      4     -11.1003      2.00000
      5     -10.7305      2.00000
      6      -9.9443      2.00000
      7      -7.9440      2.00000
      8      -7.2929      2.00000
      9      -3.8172      2.00000
     10      -3.0089      2.00000
     11       2.6166      0.00000
     12       2.6572      0.00000
     13       3.9388      0.00000
     14       4.5085      0.00000

 k-point    11 :       0.2857    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.7616      2.00000
      2     -19.8366      2.00000
      3     -14.8913      2.00000
      4     -12.0801      2.00000
      5     -11.7845      2.00000
      6      -9.9735      2.00000
      7      -9.2697      2.00000
      8      -7.8786      2.00000
      9      -3.7482      2.00000
     10      -3.1801      2.00000
     11       2.7479      0.00000
     12       3.9534      0.00000
     13       4.2761      0.00000
     14       5.6535      0.00000

 k-point    12 :       0.4286    0.0000    0.2500
  band No.  band energies     occupation 
      1     -20.9585      2.00000
      2     -19.2557      2.00000
      3     -16.1317      2.00000
      4     -14.4815      2.00000
      5     -11.3738      2.00000
      6      -9.9397      2.00000
      7      -8.6373      2.00000
      8      -8.0049      2.00000
      9      -4.1612      2.00000
     10      -3.8966      2.00000
     11       3.4344      0.00000
     12       5.0683      0.00000
     13       5.4069      0.00000
     14       6.3837      0.00000

 k-point    13 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -24.3079      2.00000
      2     -21.1479      2.00000
      3     -14.8693      2.00000
      4     -11.4334      2.00000
      5     -10.8695      2.00000
      6      -8.3125      2.00000
      7      -7.4498      2.00000
      8      -6.1222      2.00000
      9      -3.9940      2.00000
     10      -3.0884      2.00000
     11       2.0884      0.00000
     12       2.3762      0.00000
     13       3.5404      0.00000
     14       3.8977      0.00000

 k-point    14 :       0.1429    0.5000    0.2500
  band No.  band energies     occupation 
      1     -23.9159      2.00000
      2     -20.7967      2.00000
      3     -14.6717      2.00000
      4     -11.1003      2.00000
      5     -10.7305      2.00000
      6      -9.9443      2.00000
      7      -7.9440      2.00000
      8      -7.2929      2.00000
      9      -3.8172      2.00000
     10      -3.0089      2.00000
     11       2.5784      0.00000
     12       2.6863      0.00000
     13       4.1470      0.00000
     14       4.3172      0.00000

 k-point    15 :       0.2857    0.5000    0.2500
  band No.  band energies     occupation 
      1     -22.7616      2.00000
      2     -19.8366      2.00000
      3     -14.8914      2.00000
      4     -12.0801      2.00000
      5     -11.7845      2.00000
      6      -9.9734      2.00000
      7      -9.2697      2.00000
      8      -7.8786      2.00000
      9      -3.7482      2.00000
     10      -3.1801      2.00000
     11       2.7505      0.00000
     12       3.9092      0.00000
     13       4.3250      0.00000
     14       5.7262      0.00000

 k-point    16 :       0.4286    0.5000    0.2500
  band No.  band energies     occupation 
      1     -20.9585      2.00000
      2     -19.2557      2.00000
      3     -16.1317      2.00000
      4     -14.4815      2.00000
      5     -11.3738      2.00000
      6      -9.9397      2.00000
      7      -8.6373      2.00000
      8      -8.0049      2.00000
      9      -4.1612      2.00000
     10      -3.8966      2.00000
     11       3.4345      0.00000
     12       5.0672      0.00000
     13       5.4095      0.00000
     14       6.3690      0.00000

 k-point    17 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -23.0724      2.00000
      2     -23.0724      2.00000
      3     -12.6922      2.00000
      4     -12.6922      2.00000
      5      -9.1067      2.00000
      6      -9.1067      2.00000
      7      -7.3453      2.00000
      8      -7.3453      2.00000
      9      -4.0880      2.00000
     10      -4.0880      2.00000
     11       3.4451      0.00000
     12       3.4451      0.00000
     13       3.9886      0.00000
     14       3.9886      0.00000

 k-point    18 :       0.1429    0.0000    0.5000
  band No.  band energies     occupation 
      1     -22.6924      2.00000
      2     -22.6924      2.00000
      3     -12.5571      2.00000
      4     -12.5571      2.00000
      5      -9.3809      2.00000
      6      -9.3809      2.00000
      7      -8.4506      2.00000
      8      -8.4506      2.00000
      9      -3.9456      2.00000
     10      -3.9456      2.00000
     11       3.8496      0.00000
     12       3.8496      0.00000
     13       4.4442      0.00000
     14       4.4442      0.00000

 k-point    19 :       0.2857    0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.5903      2.00000
      2     -21.5903      2.00000
      3     -13.5060      2.00000
      4     -13.5060      2.00000
      5     -10.5682      2.00000
      6     -10.5682      2.00000
      7      -8.2338      2.00000
      8      -8.2338      2.00000
      9      -3.8954      2.00000
     10      -3.8954      2.00000
     11       3.8831      0.00000
     12       3.8831      0.00000
     13       5.4146      0.00000
     14       5.4146      0.00000

 k-point    20 :       0.4286    0.0000    0.5000
  band No.  band energies     occupation 
      1     -20.0440      2.00000
      2     -20.0440      2.00000
      3     -15.9718      2.00000
      4     -15.9718      2.00000
      5      -9.9457      2.00000
      6      -9.9457      2.00000
      7      -7.9431      2.00000
      8      -7.9431      2.00000
      9      -4.1984      2.00000
     10      -4.1984      2.00000
     11       3.7282      0.00000
     12       3.7282      0.00000
     13       5.7093      0.00000
     14       5.7093      0.00000

 k-point    21 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -23.0724      2.00000
      2     -23.0724      2.00000
      3     -12.6922      2.00000
      4     -12.6922      2.00000
      5      -9.1067      2.00000
      6      -9.1067      2.00000
      7      -7.3453      2.00000
      8      -7.3453      2.00000
      9      -4.0880      2.00000
     10      -4.0880      2.00000
     11       3.4181      0.00000
     12       3.4181      0.00000
     13       4.0369      0.00000
     14       4.0369      0.00000

 k-point    22 :       0.1429    0.5000    0.5000
  band No.  band energies     occupation 
      1     -22.6924      2.00000
      2     -22.6924      2.00000
      3     -12.5571      2.00000
      4     -12.5571      2.00000
      5      -9.3809      2.00000
      6      -9.3809      2.00000
      7      -8.4506      2.00000
      8      -8.4506      2.00000
      9      -3.9456      2.00000
     10      -3.9456      2.00000
     11       3.8401      0.00000
     12       3.8401      0.00000
     13       4.4528      0.00000
     14       4.4528      0.00000

 k-point    23 :       0.2857    0.5000    0.5000
  band No.  band energies     occupation 
      1     -21.5903      2.00000
      2     -21.5903      2.00000
      3     -13.5060      2.00000
      4     -13.5060      2.00000
      5     -10.5682      2.00000
      6     -10.5682      2.00000
      7      -8.2339      2.00000
      8      -8.2339      2.00000
      9      -3.8954      2.00000
     10      -3.8954      2.00000
     11       3.8841      0.00000
     12       3.8841      0.00000
     13       5.3975      0.00000
     14       5.3975      0.00000

 k-point    24 :       0.4286    0.5000    0.5000
  band No.  band energies     occupation 
      1     -20.0440      2.00000
      2     -20.0440      2.00000
      3     -15.9718      2.00000
      4     -15.9718      2.00000
      5      -9.9457      2.00000
      6      -9.9457      2.00000
      7      -7.9431      2.00000
      8      -7.9431      2.00000
      9      -4.1984      2.00000
     10      -4.1984      2.00000
     11       3.7282      0.00000
     12       3.7282      0.00000
     13       5.7096      0.00000
     14       5.7096      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
 10.245  13.625  -0.006  -0.002   0.000   0.018   0.005  -0.000
 13.625  18.119  -0.008  -0.002   0.000   0.023   0.007  -0.000
 -0.006  -0.008  -4.383   0.003   0.000   8.584  -0.005  -0.000
 -0.002  -0.002   0.003  -4.390  -0.000  -0.005   8.600   0.000
  0.000   0.000   0.000  -0.000  -4.391  -0.000   0.000   8.601
  0.018   0.023   8.584  -0.005  -0.000 -18.953   0.010   0.000
  0.005   0.007  -0.005   8.600   0.000   0.010 -18.986  -0.000
 -0.000  -0.000  -0.000   0.000   8.601   0.000  -0.000 -18.987
 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    0.0256: real time    0.0257
    FORLOC:  cpu time    0.0037: real time    0.0040
    FORNL :  cpu time    0.0117: real time    0.0135
    STRESS:  cpu time    0.1167: real time    0.1176
    FORCOR:  cpu time    0.0343: real time    0.0346
    FORHAR:  cpu time    0.0098: real time    0.0104
    MIXING:  cpu time    0.0023: real time    0.0023
    OFIELD:  cpu time    0.0001: real time    0.0008

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

         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)   -0.42014

 E6    (eV) :    -0.3045
 E8    (eV) :    -0.1157
 % E8        : 27.53
    FORVDW:  cpu time    0.0535: real time    0.2021

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    13.29951    13.29951    13.29951
  Ewald    2982.18702 -3596.49132  2950.67003    -0.00000     0.00000     0.00000
  Hartree  3016.13493 -2943.95698  3008.13779    -0.00000     0.00000     0.00000
  E(xc)     -79.46340   -80.34701   -79.46360    -0.00000     0.00000     0.00000
  Local   -6225.34815  6277.96105 -6191.69819     0.00000    -0.00000     0.00000
  n-local   -35.76361   -43.42673   -36.18738    -0.00000     0.00000     0.22710
  augment     1.21713     2.43142     1.36899     0.00000    -0.00000    -0.00000
  Kinetic   327.26583   369.56516   333.40952     0.00000    -0.00000    -1.56410
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.42453    -0.07199    -0.42812     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.89527    -1.03690    -0.89145     0.00000     0.00000     0.00000
  in kB     -10.71183   -12.40646   -10.66619     0.00000     0.00000     0.00000
  external pressure =      -11.26 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :      133.91
      direct lattice vectors                 reciprocal lattice vectors
     2.379539967  0.000000000  0.000000000     0.420249298  0.000000000  0.000000000
     0.000000000 14.000000000  0.000000000     0.000000000  0.071428571  0.000000000
     0.000000000  0.000000000  4.019559860     0.000000000  0.000000000  0.248783458

  length of vectors
     2.379539967 14.000000000  4.019559860     0.420249298  0.071428571  0.248783458


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.304E-08 -.190E+03 -.748E+01   -.666E-07 0.196E+03 0.933E+01   -.202E-17 -.566E+01 -.177E+01   0.179E-15 -.190E-05 0.306E-06
   0.529E-07 0.190E+03 -.748E+01   0.666E-07 -.196E+03 0.933E+01   -.246E-18 0.566E+01 -.177E+01   -.269E-14 0.190E-05 0.306E-06
   0.637E-10 -.149E+03 -.102E+02   -.141E-08 0.154E+03 0.114E+02   -.357E-19 -.526E+01 -.129E+01   -.275E-15 -.492E-06 0.100E-06
   0.222E-07 0.149E+03 -.102E+02   0.141E-08 -.154E+03 0.114E+02   -.862E-20 0.526E+01 -.129E+01   -.452E-15 0.492E-06 0.100E-06
   0.165E-08 -.199E+03 0.131E+02   -.701E-07 0.223E+03 -.208E+02   0.115E-17 -.239E+02 0.769E+01   0.752E-15 -.406E-05 0.346E-06
   0.167E-06 0.199E+03 0.131E+02   0.701E-07 -.223E+03 -.208E+02   -.483E-18 0.239E+02 0.769E+01   -.363E-14 0.406E-05 0.346E-06
 -----------------------------------------------------------------------------------------------
   0.246E-06 0.502E-05 -.927E+01   0.107E-13 0.000E+00 0.711E-14   -.164E-17 0.000E+00 0.927E+01   -.611E-14 0.963E-12 0.151E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.38443      2.34553         0.000000      0.156653      0.072939
      1.18977     13.61557      0.33575        -0.000000     -0.156653      0.072939
      0.00000      1.47913      2.60717        -0.000000     -0.325695     -0.073452
      1.18977     12.52087      0.59739        -0.000000      0.325695     -0.073452
      0.00000      0.28453      0.86320        -0.000000     -0.231327      0.000513
      1.18977     13.71547      2.87298         0.000000      0.231327      0.000513
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000005     -0.000177


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -41.34206383 eV

  energy  without entropy=      -41.34206383  energy(sigma->0) =      -41.34206383
  enthalpy is  TOTEN    =       -41.34198026 eV   P V=        0.00008358



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


    POTLOK:  cpu time    0.0356: real time    0.0360


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


     LOOP+:  cpu time    6.2452: real time    6.4537
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    44415. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       4139. kBytes
   fftplans  :       2825. kBytes
   grid      :       5062. kBytes
   one-center:          3. kBytes
   wavefun   :       2386. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        7.022
                            User time (sec):        6.744
                          System time (sec):        0.278
                         Elapsed time (sec):        7.360
  
                   Maximum memory used (kb):       79808.
                   Average memory used (kb):           0.
  
                          Minor page faults:        21609
                          Major page faults:            0
                 Voluntary context switches:         2695
