 vasp.6.2.1 16May21 (build Oct 21 2023 21:03:18) complex                        
  
 executed on             LinuxIFC date 2024.05.24  09:00:13
 running on    2 total cores
 distrk:  each k-point on    2 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    2 groups


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


 INCAR:
   ENCUT = 500.000000
   POTIM = 0.100000
   PSTRESS = 0.001000
   SIGMA = 0.100000
   EDIFF = 1.00e-06
   EDIFFG = -1.00e-03
   ALGO = normal
   GGA = PE
   PREC = accurate
   IALGO = 48
   IBRION = 2
   ISIF = 4
   ISMEAR = 0
   ISTART = 0
   ISYM = 2
   NPAR = 11
   NSIM = 4
   NSW = 300
   IVDW = 12
   LCHARG = .FALSE.
   LPLANE = .TRUE.
   LVDW = .TRUE.
   LWAVE = .FALSE.
   LREAL = .FALSE.

 POTCAR:    PAW_PBE Mo 08Apr2002                  
 POTCAR:    PAW_PBE S 06Sep2000                   
 -----------------------------------------------------------------------------
|                                                                             |
|           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   !!!           |
|                                                                             |
|     The value NPAR = 11 specified in the INCAR file was overwritten,        |
|     because it was not compatible with the 2 processes available:           |
|     NPAR = 2                                                                |
|     was used instead, please check that this makes sense for your           |
|     machine.                                                                |
|                                                                             |
 -----------------------------------------------------------------------------

 POTCAR:    PAW_PBE Mo 08Apr2002                  
   SHA256 =  e91eef5e768b52c866a1a7e0829a38a041f11142f3595800aaf3206086d6c164 Mo/POTCAR             
   COPYR  = (c) Copyright 08Apr2002 Georg Kresse                                                    
   COPYR  = This file is part of the software VASP. Any use, copying, and all other rights are regul
   COPYR  = If you do not have a valid VASP license, you may not use, copy or distribute this file. 
   VRHFIN =Mo: 4p5s4d                                                                               
   LEXCH  = PE                                                                                      
   EATOM  =   217.5176 eV,   15.9871 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Mo 08Apr2002                                                                    
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    2.200    partial core radius                                                         
   POMASS =   95.940; ZVAL   =    6.000    mass and valenz                                          
   RCORE  =    2.750    outmost cutoff radius                                                       
   RWIGS  =    2.750; RWIGS  =    1.455    wigner-seitz radius (au A)                               
   ENMAX  =  224.584; ENMIN  =  168.438 eV                                                          
   RCLOC  =    2.111    cutoff for local pot                                                        
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  345.278                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    2.821    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    2.815    radius for radial grids                                                     
   RDEPT  =    2.211    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
   12 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50    -19819.0341   2.0000                                                             
     2  0  0.50     -2799.0127   2.0000                                                             
     2  1  1.50     -2502.0276   6.0000                                                             
     3  0  0.50      -476.4448   2.0000                                                             
     3  1  1.50      -379.1496   6.0000                                                             
     3  2  2.50      -220.9367  10.0000                                                             
     4  0  0.50       -64.3378   2.0000                                                             
     4  1  1.50       -38.4773   6.0000                                                             
     4  2  2.50        -3.7535   5.0000                                                             
     5  0  0.50        -4.0862   1.0000                                                             
     5  1  0.50        -2.7701   0.0000                                                             
     4  3  2.50        -1.3606   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     2     -3.7534765     23  2.500                                                                 
     2     -5.1140591     23  2.500                                                                 
     0     -4.0861560     23  2.600                                                                 
     0     13.6058260     23  2.600                                                                 
     1      5.4423304     23  2.750                                                                 
     1     27.2116520     23  2.750                                                                 
  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=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           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  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE S 06Sep2000                   
   SHA256 =  0fc7481fb0695f01bdc6462160264c5c84044ae9ec85a907d398b887a2bc3132 S/POTCAR              
   COPYR  = (c) Copyright 06Sep2000 Georg Kresse                                                    
   COPYR  = This file is part of the software VASP. Any use, copying, and all other rights are regul
   COPYR  = If you do not have a valid VASP license, you may not use, copy or distribute this file. 
   VRHFIN =S : s2p4                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =   276.8230 eV,   20.3459 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE S 06Sep2000                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.500    partial core radius                                                         
   POMASS =   32.066; ZVAL   =    6.000    mass and valenz                                          
   RCORE  =    1.900    outmost cutoff radius                                                       
   RWIGS  =    2.200; RWIGS  =    1.164    wigner-seitz radius (au A)                               
   ENMAX  =  258.689; ENMIN  =  194.016 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  335.092                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.942    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.954    radius for radial grids                                                     
   RDEPT  =    1.744    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    6 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -2405.8406   2.0000                                                             
     2  0  0.50      -211.7007   2.0000                                                             
     2  1  1.50      -156.4958   6.0000                                                             
     3  0  0.50       -17.2562   2.0000                                                             
     3  1  0.50        -7.0085   4.0000                                                             
     3  2  1.50        -6.8029   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -17.2561641     23  1.900                                                                 
     0    -15.8743224     23  1.900                                                                 
     1     -7.0085400     23  1.900                                                                 
     1     -2.7779785     23  1.900                                                                 
     2     -6.8029130     23  1.900                                                                 
  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 Mo 08Apr2002                  :
 energy of atom  1       EATOM= -217.5176
 kinetic energy error for atom=    0.0017 (will be added to EATOM!!)
  PAW_PBE S 06Sep2000                   :
 energy of atom  2       EATOM= -276.8230
 kinetic energy error for atom=    0.0020 (will be added to EATOM!!)
 
 
 POSCAR: Mo  S
  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  0.667  0.333  0.500-   2 2.40   2 2.40   2 2.40   3 2.40   3 2.40   3 2.40
   2  0.333  0.667  0.399-   1 2.40   1 2.40   1 2.40
   3  0.333  0.667  0.601-   1 2.40   1 2.40   1 2.40
 
  LATTYP: Found a hexagonal cell.
 ALAT       =     3.1542559698
 C/A-ratio  =     4.9317150496
  
  Lattice vectors:
  
 A1 = (   3.1542559698,  -0.0000000004,   0.0000000000)
 A2 = (  -1.5771277806,   2.7316657326,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  15.5558916365)


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 
 hexagonal supercell.


 Subroutine GETGRP returns: Found 12 space group operations
 (whereof 12 operations were pure point group operations)
 out of a pool of 24 trial point group operations.


The static configuration has the point symmetry D_3h.


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 
 hexagonal supercell.


 Subroutine GETGRP returns: Found 12 space group operations
 (whereof 12 operations were pure point group operations)
 out of a pool of 24 trial point group operations.


The dynamic configuration has the point symmetry D_3h.


 Subroutine INISYM returns: Found 12 space group operations
 (whereof 12 operations are pure point group operations),
 and found     1 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :     134.0354

  direct lattice vectors                    reciprocal lattice vectors
     3.154255970 -0.000000000  0.000000000     0.317031975  0.183038477  0.000000000
    -1.577127781  2.731665733  0.000000000     0.000000000  0.366077001  0.000000000
     0.000000000  0.000000000 15.555891637     0.000000000  0.000000000  0.064284325

  length of vectors
     3.154255970  3.154255809 15.555891637     0.366076983  0.366077001  0.064284325

  position of ions in fractional coordinates (direct lattice)
     0.666666672  0.333333328  0.499999997
     0.333333328  0.666666672  0.399137910
     0.333333328  0.666666672  0.600862090

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    4    4    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.079257994  0.045759619  0.000000000     0.250000000 -0.000000000  0.000000000
     0.000000000  0.091519250  0.000000000    -0.000000000  0.250000000  0.000000000
     0.000000000  0.000000000  0.064284325     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.091519246  0.091519250  0.064284325

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.500000000  0.500000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      6 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.125000  0.125000  0.000000      6.000000
  0.375000  0.125000  0.000000     12.000000
 -0.375000  0.125000  0.000000     12.000000
 -0.125000  0.125000  0.000000      6.000000
  0.375000  0.375000  0.000000      6.000000
 -0.375000  0.375000  0.000000      6.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.039629  0.068639  0.000000      6.000000
  0.118887  0.114399  0.000000     12.000000
 -0.118887 -0.022880  0.000000     12.000000
 -0.039629  0.022880  0.000000      6.000000
  0.118887  0.205918  0.000000      6.000000
 -0.118887  0.068639  0.000000      6.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      6   k-points in BZ     NKDIM =      6   number of bands    NBANDS=     14
   number of dos      NEDOS =    301   number of ions     NIONS =      3
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV =  69120
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  33305
   dimension x,y,z NGX =    24 NGY =   24 NGZ =  120
   dimension x,y,z NGXF=    48 NGYF=   48 NGZF=  240
   support grid    NGXF=    48 NGYF=   48 NGZF=  240
   ions per type =               1   2
   NGX,Y,Z   is equivalent  to a cutoff of  12.65, 12.65, 12.82 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  25.30, 25.30, 25.65 a.u.

 SYSTEM =  unknown system                          
 POSCAR =  Mo  S                                   

 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
 Electronic Relaxation 1
   ENCUT  =  500.0 eV  36.75 Ry    6.06 a.u.   5.75  5.75 28.36*2*pi/ulx,y,z
   ENINI  =  500.0     initial cutoff
   ENAUG  =  345.3 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-05   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
 Ionic relaxation
   EDIFFG = -.1E-02   stopping-criterion for IOM
   NSW    =    300    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    300    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      4    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.1000    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 = 0.63E+47 mass=  -0.227E-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 =  95.94 32.07
  Ionic Valenz
   ZVAL   =   6.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00
   NELECT =      18.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     0;   SIGMA  =   0.10  broadening in eV -4-tet -1-fermi 0-gaus

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

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.18E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      44.68       301.51
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.838351  1.584254  9.562614  0.702832
  Thomas-Fermi vector in A             =   1.952391
 
 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     =    PE    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



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


 conjugate gradient relaxation of ions
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            5
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.10


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


  energy-cutoff  :      500.00
  volume of cell :      134.04
      direct lattice vectors                 reciprocal lattice vectors
     3.154255970 -0.000000000  0.000000000     0.317031975  0.183038477  0.000000000
    -1.577127781  2.731665733  0.000000000     0.000000000  0.366077001  0.000000000
     0.000000000  0.000000000 15.555891637     0.000000000  0.000000000  0.064284325

  length of vectors
     3.154255970  3.154255809 15.555891637     0.366076983  0.366077001  0.064284325


 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.03962900  0.06863943  0.00000000       0.125
   0.11888699  0.11439905  0.00000000       0.250
  -0.11888699 -0.02287980  0.00000000       0.250
  -0.03962900  0.02287982  0.00000000       0.125
   0.11888699  0.20591830  0.00000000       0.125
  -0.11888699  0.06863945  0.00000000       0.125
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.12500000  0.12500000  0.00000000       0.125
   0.37500000  0.12500000  0.00000000       0.250
  -0.37500000  0.12500000  0.00000000       0.250
  -0.12500000  0.12500000  0.00000000       0.125
   0.37500000  0.37500000  0.00000000       0.125
  -0.37500000  0.37500000  0.00000000       0.125
 
 position of ions in fractional coordinates (direct lattice) 
   0.66666667  0.33333333  0.50000000
   0.33333333  0.66666667  0.39913791
   0.33333333  0.66666667  0.60086209
 
 position of ions in cartesian coordinates  (Angst):
   1.57712808  0.91055523  7.77794576
   0.00000011  1.82111050  6.20894608
   0.00000011  1.82111050  9.34694556
 


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


 k-point   1 :   0.1250 0.1250 0.0000  plane waves:    3390
 k-point   2 :   0.3750 0.1250 0.0000  plane waves:    3407
 k-point   3 :  -0.3750 0.1250 0.0000  plane waves:    3406
 k-point   4 :  -0.1250 0.1250 0.0000  plane waves:    3394
 k-point   5 :   0.3750 0.3750 0.0000  plane waves:    3394
 k-point   6 :  -0.3750 0.3750 0.0000  plane waves:    3414

 maximum and minimum number of plane-waves per node :      3414     3390

 maximum number of plane-waves:      3414
 maximum index in each direction: 
   IXMAX=    6   IYMAX=    5   IZMAX=   28
   IXMIN=   -6   IYMIN=   -6   IZMIN=  -28


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


 total amount of memory used by VASP MPI-rank0    66396. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       6063. kBytes
   fftplans  :       9621. kBytes
   grid      :      18349. kBytes
   one-center:         46. kBytes
   wavefun   :       2317. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 11   NGY = 11   NGZ = 57
  (NGX  = 48   NGY  = 48   NGZ  =240)
  gives a total of   6897 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      18.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges        16069 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.346
 Maximum number of real-space cells 5x 5x 1
 Maximum number of reciprocal cells 2x 2x 7

    FEWALD:  cpu time    0.0010: real time    0.0010


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


    POTLOK:  cpu time    0.0658: real time    0.0658
    SETDIJ:  cpu time    0.0035: real time    0.0035
     EDDAV:  cpu time    0.1528: real time    0.1530
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2222: real time    0.2224

 eigenvalue-minimisations  :   168
 total energy-change (2. order) : 0.1217780E+03  (-0.6767790E+03)
 number of electron      18.0000000 magnetization 
 augmentation part       18.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.12050503
  Ewald energy   TEWEN  =      1333.92838072
  -Hartree energ DENC   =     -2060.65503499
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -36.16621777
  PAW double counting   =       700.55132206     -623.00449337
  entropy T*S    EENTRO =        -0.00562555
  eigenvalues    EBANDS =        13.85116840
  atomic energy  EATOM  =       771.15796241
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       121.77796696 eV

  energy without entropy =      121.78359251  energy(sigma->0) =      121.78077973


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




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


     EDDAV:  cpu time    0.2300: real time    0.2301
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2301: real time    0.2302

 eigenvalue-minimisations  :   262
 total energy-change (2. order) :-0.1336030E+03  (-0.1264506E+03)
 number of electron      18.0000000 magnetization 
 augmentation part       18.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.12050503
  Ewald energy   TEWEN  =      1333.92838072
  -Hartree energ DENC   =     -2060.65503499
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -36.16621777
  PAW double counting   =       700.55132206     -623.00449337
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -119.75746208
  atomic energy  EATOM  =       771.15796241
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -11.82503798 eV

  energy without entropy =      -11.82503798  energy(sigma->0) =      -11.82503798


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




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


     EDDAV:  cpu time    0.2555: real time    0.2557
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2557: real time    0.2558

 eigenvalue-minimisations  :   234
 total energy-change (2. order) :-0.1125608E+02  (-0.1111685E+02)
 number of electron      18.0000000 magnetization 
 augmentation part       18.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.12050503
  Ewald energy   TEWEN  =      1333.92838072
  -Hartree energ DENC   =     -2060.65503499
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -36.16621777
  PAW double counting   =       700.55132206     -623.00449337
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.01354290
  atomic energy  EATOM  =       771.15796241
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.08111880 eV

  energy without entropy =      -23.08111880  energy(sigma->0) =      -23.08111880


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




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


     EDDAV:  cpu time    0.2351: real time    0.2353
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2353: real time    0.2354

 eigenvalue-minimisations  :   210
 total energy-change (2. order) :-0.2380276E+00  (-0.2375578E+00)
 number of electron      18.0000000 magnetization 
 augmentation part       18.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.12050503
  Ewald energy   TEWEN  =      1333.92838072
  -Hartree energ DENC   =     -2060.65503499
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -36.16621777
  PAW double counting   =       700.55132206     -623.00449337
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.25157051
  atomic energy  EATOM  =       771.15796241
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.31914641 eV

  energy without entropy =      -23.31914641  energy(sigma->0) =      -23.31914641


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




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


     EDDAV:  cpu time    0.2921: real time    0.2924
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0276: real time    0.0276
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.3223: real time    0.3226

 eigenvalue-minimisations  :   234
 total energy-change (2. order) :-0.7717575E-02  (-0.7716093E-02)
 number of electron      17.9999999 magnetization 
 augmentation part       -0.9327657 magnetization 

 Broyden mixing:
  rms(total) = 0.25351E+01    rms(broyden)= 0.25351E+01
  rms(prec ) = 0.25803E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.12050503
  Ewald energy   TEWEN  =      1333.92838072
  -Hartree energ DENC   =     -2060.65503499
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -36.16621777
  PAW double counting   =       700.55132206     -623.00449337
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.25928809
  atomic energy  EATOM  =       771.15796241
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -23.32686398 eV

  energy without entropy =      -23.32686398  energy(sigma->0) =      -23.32686398


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




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


    POTLOK:  cpu time    0.0889: real time    0.0890
    SETDIJ:  cpu time    0.0053: real time    0.0053
     EDDAV:  cpu time    0.2558: real time    0.2562
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0279: real time    0.0279
    MIXING:  cpu time    0.0031: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    0.3811: real time    0.3816

 eigenvalue-minimisations  :   192
 total energy-change (2. order) : 0.1141600E+01  (-0.4949455E+00)
 number of electron      17.9999999 magnetization 
 augmentation part       -0.3771537 magnetization 

 Broyden mixing:
  rms(total) = 0.89665E+00    rms(broyden)= 0.89665E+00
  rms(prec ) = 0.94497E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1852
  1.1852

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.12050503
  Ewald energy   TEWEN  =      1333.92838072
  -Hartree energ DENC   =     -2059.71510600
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -35.29454081
  PAW double counting   =      1013.05898039     -936.42920276
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.01224323
  atomic energy  EATOM  =       771.15796241
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.18526424 eV

  energy without entropy =      -22.18526424  energy(sigma->0) =      -22.18526424


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




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


    POTLOK:  cpu time    0.0830: real time    0.0830
    SETDIJ:  cpu time    0.0053: real time    0.0053
     EDDAV:  cpu time    0.2379: real time    0.2381
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0287: real time    0.0288
    MIXING:  cpu time    0.0026: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    0.3577: real time    0.3579

 eigenvalue-minimisations  :   186
 total energy-change (2. order) : 0.1735712E+00  (-0.2940077E+00)
 number of electron      17.9999999 magnetization 
 augmentation part       -0.7120796 magnetization 

 Broyden mixing:
  rms(total) = 0.74305E+00    rms(broyden)= 0.74305E+00
  rms(prec ) = 0.77527E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2754
  1.9396  0.6111

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.12050503
  Ewald energy   TEWEN  =      1333.92838072
  -Hartree energ DENC   =     -2066.98601953
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -35.51805940
  PAW double counting   =      1279.83325682    -1203.57304623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.97467283
  atomic energy  EATOM  =       771.15796241
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.01169302 eV

  energy without entropy =      -22.01169302  energy(sigma->0) =      -22.01169302


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




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


    POTLOK:  cpu time    0.0886: real time    0.0887
    SETDIJ:  cpu time    0.0057: real time    0.0057
     EDDAV:  cpu time    0.2591: real time    0.2591
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0283: real time    0.0283
    MIXING:  cpu time    0.0027: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    0.3845: real time    0.3846

 eigenvalue-minimisations  :   216
 total energy-change (2. order) : 0.2385123E+00  (-0.3836619E-01)
 number of electron      17.9999999 magnetization 
 augmentation part       -0.5684551 magnetization 

 Broyden mixing:
  rms(total) = 0.14610E+00    rms(broyden)= 0.14610E+00
  rms(prec ) = 0.14919E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3164
  2.3895  0.9574  0.6022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.12050503
  Ewald energy   TEWEN  =      1333.92838072
  -Hartree energ DENC   =     -2067.20279085
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -35.17486150
  PAW double counting   =      1524.83889315    -1448.98383203
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.45743763
  atomic energy  EATOM  =       771.15796241
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.77318069 eV

  energy without entropy =      -21.77318069  energy(sigma->0) =      -21.77318069


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




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


    POTLOK:  cpu time    0.0895: real time    0.0895
    SETDIJ:  cpu time    0.0057: real time    0.0057
     EDDAV:  cpu time    0.2568: real time    0.2569
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0300: real time    0.0301
    MIXING:  cpu time    0.0028: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.3850: real time    0.3851

 eigenvalue-minimisations  :   204
 total energy-change (2. order) :-0.3444443E-03  (-0.6663080E-02)
 number of electron      17.9999999 magnetization 
 augmentation part       -0.5299664 magnetization 

 Broyden mixing:
  rms(total) = 0.61725E-01    rms(broyden)= 0.61724E-01
  rms(prec ) = 0.67854E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3499
  2.5546  1.3899  0.7906  0.6644

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.12050503
  Ewald energy   TEWEN  =      1333.92838072
  -Hartree energ DENC   =     -2068.23269210
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -35.07125846
  PAW double counting   =      1617.57964948    -1541.85079954
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -121.40527269
  atomic energy  EATOM  =       771.15796241
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.77352514 eV

  energy without entropy =      -21.77352514  energy(sigma->0) =      -21.77352514


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




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


    POTLOK:  cpu time    0.1101: real time    0.1102
    SETDIJ:  cpu time    0.0068: real time    0.0068
     EDDAV:  cpu time    0.2671: real time    0.2674
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0438: real time    0.0438
    MIXING:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    0.4313: real time    0.4317

 eigenvalue-minimisations  :   210
 total energy-change (2. order) : 0.3846059E-02  (-0.1095446E-02)
 number of electron      17.9999999 magnetization 
 augmentation part       -0.5531849 magnetization 

 Broyden mixing:
  rms(total) = 0.11321E-01    rms(broyden)= 0.11321E-01
  rms(prec ) = 0.14232E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3663
  2.5988  1.6242  0.6685  0.8084  1.1317

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.12050503
  Ewald energy   TEWEN  =      1333.92838072
  -Hartree energ DENC   =     -2069.22357596
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -35.07158147
  PAW double counting   =      1643.82258610    -1568.11327873
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -120.39067718
  atomic energy  EATOM  =       771.15796241
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.76967908 eV

  energy without entropy =      -21.76967908  energy(sigma->0) =      -21.76967908


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




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


    POTLOK:  cpu time    0.0981: real time    0.0981
    SETDIJ:  cpu time    0.0075: real time    0.0075
     EDDAV:  cpu time    0.2545: real time    0.2549
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0418: real time    0.0419
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.4056: real time    0.4061

 eigenvalue-minimisations  :   216
 total energy-change (2. order) : 0.3105944E-03  (-0.9988239E-04)
 number of electron      17.9999999 magnetization 
 augmentation part       -0.5494583 magnetization 

 Broyden mixing:
  rms(total) = 0.69609E-02    rms(broyden)= 0.69609E-02
  rms(prec ) = 0.99334E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3389
  2.1266  2.1266  1.3870  0.6686  0.9256  0.7992

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.12050503
  Ewald energy   TEWEN  =      1333.92838072
  -Hartree energ DENC   =     -2069.67855986
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -35.05886986
  PAW double counting   =      1644.29468250    -1568.57757202
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -119.95589741
  atomic energy  EATOM  =       771.15796241
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.76936848 eV

  energy without entropy =      -21.76936848  energy(sigma->0) =      -21.76936848


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




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


    POTLOK:  cpu time    0.1014: real time    0.1014
    SETDIJ:  cpu time    0.0067: real time    0.0067
     EDDAV:  cpu time    0.2377: real time    0.2379
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0438: real time    0.0438
    MIXING:  cpu time    0.0040: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    0.3937: real time    0.3939

 eigenvalue-minimisations  :   192
 total energy-change (2. order) : 0.2212759E-03  (-0.2266332E-04)
 number of electron      17.9999999 magnetization 
 augmentation part       -0.5507483 magnetization 

 Broyden mixing:
  rms(total) = 0.56533E-02    rms(broyden)= 0.56533E-02
  rms(prec ) = 0.74963E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5219
  3.0089  1.9635  1.9635  0.6687  1.2758  0.8747  0.8984

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.12050503
  Ewald energy   TEWEN  =      1333.92838072
  -Hartree energ DENC   =     -2070.25740872
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -35.05651158
  PAW double counting   =      1634.72295721    -1558.99178671
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -119.39324557
  atomic energy  EATOM  =       771.15796241
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.76914721 eV

  energy without entropy =      -21.76914721  energy(sigma->0) =      -21.76914721


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




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


    POTLOK:  cpu time    0.0956: real time    0.0956
    SETDIJ:  cpu time    0.0073: real time    0.0073
     EDDAV:  cpu time    0.2304: real time    0.2304
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0376: real time    0.0376
    MIXING:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    0.3743: real time    0.3744

 eigenvalue-minimisations  :   192
 total energy-change (2. order) : 0.2715906E-03  (-0.3981065E-04)
 number of electron      17.9999999 magnetization 
 augmentation part       -0.5486498 magnetization 

 Broyden mixing:
  rms(total) = 0.71918E-02    rms(broyden)= 0.71918E-02
  rms(prec ) = 0.77422E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5500
  2.7283  2.7283  1.7641  1.7641  0.6718  0.7910  0.9760  0.9760

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.12050503
  Ewald energy   TEWEN  =      1333.92838072
  -Hartree energ DENC   =     -2071.24184606
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -35.03834299
  PAW double counting   =      1638.94998748    -1563.22243096
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -118.42309125
  atomic energy  EATOM  =       771.15796241
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.76887561 eV

  energy without entropy =      -21.76887561  energy(sigma->0) =      -21.76887561


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




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


    POTLOK:  cpu time    0.0976: real time    0.0977
    SETDIJ:  cpu time    0.0077: real time    0.0077
     EDDAV:  cpu time    0.2381: real time    0.2381
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0435: real time    0.0435
    MIXING:  cpu time    0.0044: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    0.3914: real time    0.3914

 eigenvalue-minimisations  :   186
 total energy-change (2. order) :-0.9927989E-04  (-0.9656328E-05)
 number of electron      17.9999999 magnetization 
 augmentation part       -0.5510371 magnetization 

 Broyden mixing:
  rms(total) = 0.50755E-02    rms(broyden)= 0.50755E-02
  rms(prec ) = 0.54135E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7327
  4.3946  2.4247  1.9057  1.7519  1.7519  0.6720  0.7871  0.9534  0.9534

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.12050503
  Ewald energy   TEWEN  =      1333.92838072
  -Hartree energ DENC   =     -2071.48091303
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -35.04230873
  PAW double counting   =      1634.61595033    -1558.88408668
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -118.18446496
  atomic energy  EATOM  =       771.15796241
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.76897489 eV

  energy without entropy =      -21.76897489  energy(sigma->0) =      -21.76897489


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




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


    POTLOK:  cpu time    0.1120: real time    0.1120
    SETDIJ:  cpu time    0.0052: real time    0.0052
     EDDAV:  cpu time    0.2305: real time    0.2306
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0290: real time    0.0291
    MIXING:  cpu time    0.0033: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    0.3802: real time    0.3802

 eigenvalue-minimisations  :   180
 total energy-change (2. order) :-0.7490979E-04  (-0.3381037E-05)
 number of electron      17.9999999 magnetization 
 augmentation part       -0.5503184 magnetization 

 Broyden mixing:
  rms(total) = 0.95432E-03    rms(broyden)= 0.95432E-03
  rms(prec ) = 0.12681E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8125
  5.1823  2.8325  2.2880  1.6624  1.6624  0.6719  1.1442  0.7906  0.9456  0.9456

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.12050503
  Ewald energy   TEWEN  =      1333.92838072
  -Hartree energ DENC   =     -2071.78527022
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -35.03887981
  PAW double counting   =      1636.42970732    -1560.70018314
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -117.88127212
  atomic energy  EATOM  =       771.15796241
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.76904980 eV

  energy without entropy =      -21.76904980  energy(sigma->0) =      -21.76904980


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




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


    POTLOK:  cpu time    0.0984: real time    0.0984
    SETDIJ:  cpu time    0.0053: real time    0.0053
     EDDAV:  cpu time    0.2421: real time    0.2424
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0294: real time    0.0295
    MIXING:  cpu time    0.0029: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.3783: real time    0.3787

 eigenvalue-minimisations  :   198
 total energy-change (2. order) :-0.8192143E-04  (-0.6590521E-06)
 number of electron      17.9999999 magnetization 
 augmentation part       -0.5501135 magnetization 

 Broyden mixing:
  rms(total) = 0.51000E-03    rms(broyden)= 0.51000E-03
  rms(prec ) = 0.67265E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0175
  6.2394  3.1967  2.7748  2.1547  1.7431  1.7431  0.6719  0.7911  0.9728  0.9728
  0.9320

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.12050503
  Ewald energy   TEWEN  =      1333.92838072
  -Hartree energ DENC   =     -2071.90380834
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -35.03874391
  PAW double counting   =      1636.02769099    -1560.29854372
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -117.76257491
  atomic energy  EATOM  =       771.15796241
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.76913173 eV

  energy without entropy =      -21.76913173  energy(sigma->0) =      -21.76913173


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




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


    POTLOK:  cpu time    0.0893: real time    0.0893
    SETDIJ:  cpu time    0.0053: real time    0.0053
     EDDAV:  cpu time    0.2269: real time    0.2269
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0399: real time    0.0400
    MIXING:  cpu time    0.0041: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    0.3656: real time    0.3658

 eigenvalue-minimisations  :   184
 total energy-change (2. order) :-0.9449934E-04  (-0.4205561E-06)
 number of electron      17.9999999 magnetization 
 augmentation part       -0.5499088 magnetization 

 Broyden mixing:
  rms(total) = 0.49212E-03    rms(broyden)= 0.49212E-03
  rms(prec ) = 0.53242E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0359
  7.2179  3.6991  2.6490  2.1886  1.6354  1.6354  0.6719  0.7873  1.0458  1.0458
  0.9271  0.9271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.12050503
  Ewald energy   TEWEN  =      1333.92838072
  -Hartree energ DENC   =     -2071.95261224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -35.03853397
  PAW double counting   =      1636.21428176    -1560.48556450
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -117.71364544
  atomic energy  EATOM  =       771.15796241
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.76922623 eV

  energy without entropy =      -21.76922623  energy(sigma->0) =      -21.76922623


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




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


    POTLOK:  cpu time    0.1500: real time    0.1501
    SETDIJ:  cpu time    0.0053: real time    0.0053
     EDDAV:  cpu time    0.2047: real time    0.2048
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0278: real time    0.0278
    MIXING:  cpu time    0.0030: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.3909: real time    0.3911

 eigenvalue-minimisations  :   162
 total energy-change (2. order) :-0.9329091E-05  (-0.2746413E-07)
 number of electron      17.9999999 magnetization 
 augmentation part       -0.5499777 magnetization 

 Broyden mixing:
  rms(total) = 0.22930E-03    rms(broyden)= 0.22930E-03
  rms(prec ) = 0.25582E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2496
  8.4532  4.6633  2.4824  2.3957  2.3957  1.7273  1.7273  0.6719  0.7897  0.9840
  0.9840  0.9325  1.0376

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.12050503
  Ewald energy   TEWEN  =      1333.92838072
  -Hartree energ DENC   =     -2071.95474763
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -35.03872592
  PAW double counting   =      1636.30878101    -1560.57991733
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -117.71147386
  atomic energy  EATOM  =       771.15796241
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.76923555 eV

  energy without entropy =      -21.76923555  energy(sigma->0) =      -21.76923555


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




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


    POTLOK:  cpu time    0.0866: real time    0.0867
    SETDIJ:  cpu time    0.0053: real time    0.0053
     EDDAV:  cpu time    0.1996: real time    0.1998
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0292: real time    0.0293
    MIXING:  cpu time    0.0032: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    0.3241: real time    0.3244

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.1492923E-04  (-0.1495357E-06)
 number of electron      17.9999999 magnetization 
 augmentation part       -0.5500835 magnetization 

 Broyden mixing:
  rms(total) = 0.15951E-03    rms(broyden)= 0.15951E-03
  rms(prec ) = 0.16497E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2251
  8.6275  4.8711  3.0244  2.5337  1.9759  1.6164  1.6164  1.5356  0.6719  0.7901
  1.0654  0.9652  0.9652  0.8923

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.12050503
  Ewald energy   TEWEN  =      1333.92838072
  -Hartree energ DENC   =     -2071.94740379
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -35.03898021
  PAW double counting   =      1636.52357061    -1560.79443316
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -117.71885210
  atomic energy  EATOM  =       771.15796241
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.76925048 eV

  energy without entropy =      -21.76925048  energy(sigma->0) =      -21.76925048


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




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


    POTLOK:  cpu time    0.0887: real time    0.0888
    SETDIJ:  cpu time    0.0055: real time    0.0055
     EDDAV:  cpu time    0.2133: real time    0.2135
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0305: real time    0.0306
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    0.3416: real time    0.3419

 eigenvalue-minimisations  :   162
 total energy-change (2. order) :-0.1046130E-05  (-0.1307684E-07)
 number of electron      17.9999999 magnetization 
 augmentation part       -0.5500536 magnetization 

 Broyden mixing:
  rms(total) = 0.64191E-04    rms(broyden)= 0.64191E-04
  rms(prec ) = 0.64914E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1854
  8.7436  4.8615  2.9870  2.7277  1.7440  1.7440  1.8546  1.8546  0.6719  0.7901
  0.9877  0.9770  0.9770  0.9304  0.9304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.12050503
  Ewald energy   TEWEN  =      1333.92838072
  -Hartree energ DENC   =     -2071.95022515
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -35.03888751
  PAW double counting   =      1636.39640164    -1560.66720353
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -117.71618514
  atomic energy  EATOM  =       771.15796241
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.76925153 eV

  energy without entropy =      -21.76925153  energy(sigma->0) =      -21.76925153


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




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


    POTLOK:  cpu time    0.0899: real time    0.0900
    SETDIJ:  cpu time    0.0054: real time    0.0054
     EDDAV:  cpu time    0.1796: real time    0.1797
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2750: real time    0.2753

 eigenvalue-minimisations  :   120
 total energy-change (2. order) :-0.2765432E-06  (-0.3631563E-08)
 number of electron      17.9999999 magnetization 
 augmentation part       -0.5500536 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.12050503
  Ewald energy   TEWEN  =      1333.92838072
  -Hartree energ DENC   =     -2071.95094943
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -35.03888252
  PAW double counting   =      1636.32427442    -1560.59509282
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -117.71544963
  atomic energy  EATOM  =       771.15796241
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.76925181 eV

  energy without entropy =      -21.76925181  energy(sigma->0) =      -21.76925181


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




 average (electrostatic) potential at core
  the test charge radii are     1.2296  0.9698
  (the norm of the test charge is              1.0000)
       1 -44.8880       2 -92.7896       3 -92.7896
 
 
 
 E-fermi :  -1.1454     XC(G=0):  -4.9195     alpha+bet : -4.7147

 Fermi energy:        -1.1454110353

 k-point     1 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -15.0133      2.00000
      2     -14.1298      2.00000
      3      -6.5499      2.00000
      4      -5.1333      2.00000
      5      -4.6747      2.00000
      6      -4.1485      2.00000
      7      -3.4697      2.00000
      8      -2.4270      2.00000
      9      -2.0728      2.00000
     10       0.5821      0.00000
     11       1.0224      0.00000
     12       1.0470      0.00000
     13       2.3219      0.00000
     14       4.7761      0.00000

 k-point     2 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -13.7708      2.00000
      2     -13.5453      2.00000
      3      -7.0425      2.00000
      4      -6.4289      2.00000
      5      -5.4737      2.00000
      6      -4.7071      2.00000
      7      -3.4023      2.00000
      8      -3.3269      2.00000
      9      -1.9617      2.00000
     10       0.7899      0.00000
     11       1.3259      0.00000
     12       2.1169      0.00000
     13       2.8483      0.00000
     14       5.2613      0.00000

 k-point     3 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -14.3407      2.00000
      2     -13.8093      2.00000
      3      -6.6154      2.00000
      4      -5.6322      2.00000
      5      -5.3087      2.00000
      6      -4.6994      2.00000
      7      -3.4149      2.00000
      8      -2.8112      2.00000
      9      -2.3074      2.00000
     10       0.5038      0.00000
     11       1.0427      0.00000
     12       1.5114      0.00000
     13       2.8219      0.00000
     14       5.8132      0.00000

 k-point     4 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -15.4274      2.00000
      2     -14.3295      2.00000
      3      -6.9121      2.00000
      4      -4.5494      2.00000
      5      -4.1017      2.00000
      6      -3.8220      2.00000
      7      -3.2858      2.00000
      8      -2.5635      2.00000
      9      -1.7251      2.00000
     10       1.0200      0.00000
     11       1.1321      0.00000
     12       1.3263      0.00000
     13       1.7219      0.00000
     14       4.1736      0.00000

 k-point     5 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -13.5332      2.00000
      2     -13.4050      2.00000
      3      -6.8708      2.00000
      4      -6.5063      2.00000
      5      -5.4357      2.00000
      6      -4.7403      2.00000
      7      -4.5510      2.00000
      8      -3.5828      2.00000
      9      -1.6232      2.00000
     10       0.4441      0.00000
     11       1.6084      0.00000
     12       1.9146      0.00000
     13       3.3549      0.00000
     14       5.4980      0.00000

 k-point     6 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -14.1078      2.00000
      2     -13.7105      2.00000
      3      -6.9865      2.00000
      4      -6.0038      2.00000
      5      -5.4669      2.00000
      6      -4.4614      2.00000
      7      -3.2870      2.00000
      8      -2.6009      2.00000
      9      -2.4559      2.00000
     10       0.7517      0.00000
     11       0.9813      0.00000
     12       2.1743      0.00000
     13       2.7256      0.00000
     14       5.7280      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
 -9.450  -0.000  -0.000   0.000  -0.000  -9.640  -0.000  -0.000
 -0.000  -9.453   0.000   0.000   0.000  -0.000  -9.643   0.000
 -0.000   0.000  -9.433  -0.000  -0.000  -0.000   0.000  -9.623
  0.000   0.000  -0.000  -9.453  -0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -9.450  -0.000   0.000  -0.000
 -9.640  -0.000  -0.000   0.000  -0.000  -9.821  -0.000  -0.000
 -0.000  -9.643   0.000   0.000   0.000  -0.000  -9.824   0.000
 -0.000   0.000  -9.623  -0.000  -0.000  -0.000   0.000  -9.804
  0.000   0.000  -0.000  -9.643  -0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -9.640  -0.000   0.000  -0.000
 -0.000   0.000  -0.003   0.000  -0.000  -0.000   0.000  -0.003
 -0.000   0.000  -0.006   0.000  -0.000  -0.000   0.000  -0.007
 -0.000  -0.000   0.000  -0.000   0.008  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.008  -0.000   0.000  -0.000  -0.000   0.008  -0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.009  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.009  -0.000   0.000  -0.000  -0.000   0.010  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  2.947   0.000  -0.000   0.000   0.000  -3.604   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.418  -0.000
  0.000   4.761  -0.000   0.000   0.000  -0.000  -6.091   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000   1.998   0.000  -0.000   0.000   0.000  -2.382   0.000   0.000  -0.133   0.023   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000   4.761   0.000   0.000  -0.000   0.000  -6.091   0.000   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000   2.947  -0.000   0.000   0.000  -0.000  -3.604   0.000  -0.000  -0.418  -0.000  -0.000   0.060
 -3.604  -0.000   0.000   0.000  -0.000   5.163   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.482   0.000
  0.000  -6.091  -0.000  -0.000   0.000   0.000   8.235   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -2.382  -0.000   0.000  -0.000   0.000   3.731   0.000  -0.000   0.254  -0.030  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -6.091  -0.000   0.000   0.000   0.000   8.235  -0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000  -3.604   0.000   0.000  -0.000   0.000   5.163  -0.000   0.000   0.482   0.000   0.000  -0.065
  0.000  -0.000  -0.133   0.000   0.000  -0.000   0.000   0.254   0.000  -0.000   1.754  -0.121  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.023   0.000  -0.000   0.000   0.000  -0.030   0.000   0.000  -0.121   0.011  -0.000   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000  -0.418  -0.000   0.000  -0.000   0.000   0.482  -0.000  -0.000   0.360   0.000   0.000  -0.045
  0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.433   0.000   0.000
 -0.418  -0.000   0.000   0.000  -0.000   0.482   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.360  -0.000
 -0.000   0.000  -0.000   0.000   0.060   0.000   0.000   0.000   0.000  -0.065   0.000  -0.000  -0.045   0.000  -0.000   0.006
 -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.053   0.000   0.000
  0.060   0.000  -0.000   0.000   0.000  -0.065  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.045   0.000


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


    CHARGE:  cpu time    0.0310: real time    0.0310
    FORLOC:  cpu time    0.0064: real time    0.0064
    FORNL :  cpu time    0.0363: real time    0.0363
    STRESS:  cpu time    0.2412: real time    0.2413
    FORCOR:  cpu time    0.0883: real time    0.0884
    FORHAR:  cpu time    0.0202: real time    0.0202
    MIXING:  cpu time    0.0033: real time    0.0033
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         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)   -0.96056

 E6    (eV) :    -0.5462
 E8    (eV) :    -0.4144
 % E8        : 43.14
    FORVDW:  cpu time    0.0062: real time    0.0062

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    22.12051    22.12051    22.12051
  Ewald    1905.54920  1905.54921 -2477.16977    -0.00000     0.00000     0.00000
  Hartree  2035.16351  2035.16351 -1998.37684     0.00000    -0.00000    -0.00000
  E(xc)     -70.56702   -70.56702   -71.17480    -0.00000     0.00000    -0.00000
  Local   -4231.25240 -4231.25242  4179.24060    -0.00002    -0.00000    -0.00000
  n-local   126.75245   127.24701   132.50744    -0.20985     0.00000     0.00000
  augment   -25.57191   -25.57189   -26.70703     0.00001    -0.00000     0.00000
  Kinetic   234.92168   242.09484   239.84784    -1.95890    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.99981    -0.99981    -0.34346    -0.00000    -0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04992    -0.04992    -0.05552    -0.00000     0.00000    -0.00000
  in kB      -0.59677    -0.59677    -0.66368    -0.00000     0.00000    -0.00000
  external pressure =       -0.62 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      134.04
      direct lattice vectors                 reciprocal lattice vectors
     3.154255970 -0.000000000  0.000000000     0.317031975  0.183038477  0.000000000
    -1.577127781  2.731665733  0.000000000     0.000000000  0.366077001  0.000000000
     0.000000000  0.000000000 15.555891637     0.000000000  0.000000000  0.064284325

  length of vectors
     3.154255970  3.154255809 15.555891637     0.366076983  0.366077001  0.064284325


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.546E-05 -.177E-05 0.134E-04   0.586E-05 0.458E-05 -.990E-06   -.427E-17 0.320E-17 -.786E-24   0.120E-09 -.774E-10 -.223E-07
   0.159E-04 -.683E-05 0.497E+03   -.293E-05 -.229E-05 -.502E+03   -.156E-17 -.126E-17 0.451E+01   -.398E-09 0.231E-09 0.198E-03
   0.158E-04 -.703E-05 -.497E+03   -.293E-05 -.229E-05 0.502E+03   0.188E-17 -.125E-17 -.451E+01   -.398E-09 0.231E-09 -.198E-03
 -----------------------------------------------------------------------------------------------
   0.262E-04 -.156E-04 0.132E-04   -.461E-14 -.109E-14 0.000E+00   -.395E-17 0.684E-18 0.888E-15   -.676E-09 0.384E-09 -.611E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.57713      0.91056      7.77795         0.000000     -0.000000      0.000000
      0.00000      1.82111      6.20895        -0.000000      0.000000      0.003922
      0.00000      1.82111      9.34695         0.000000      0.000000     -0.003922
 -----------------------------------------------------------------------------------
    total drift:                                0.000026     -0.000016      0.000013


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -22.72981465 eV

  energy  without entropy=      -22.72981465  energy(sigma->0) =      -22.72981465
  enthalpy is  TOTEN    =       -22.72973100 eV   P V=        0.00008366



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


    POTLOK:  cpu time    0.1047: real time    0.1048


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




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


    WAVPRE:  cpu time    0.0263: real time    0.0264
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0046: real time    0.0046
    ORTHCH:  cpu time    0.0052: real time    0.0052
     LOOP+:  cpu time    7.8149: real time    7.8201


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


    POTLOK:  cpu time    0.1077: real time    0.1077
    SETDIJ:  cpu time    0.0053: real time    0.0053
     EDDAV:  cpu time    0.2398: real time    0.2400
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0288: real time    0.0288
    MIXING:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    0.3844: real time    0.3846

 eigenvalue-minimisations  :   198
 total energy-change (2. order) :-0.7185545E-06  (-0.3319964E-06)
 number of electron      17.9999999 magnetization 
 augmentation part       -0.5500585 magnetization 

 Broyden mixing:
  rms(total) = 0.18591E-03    rms(broyden)= 0.18591E-03
  rms(prec ) = 0.19439E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.12050503
  Ewald energy   TEWEN  =      1333.91374554
  -Hartree energ DENC   =     -2071.93836190
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -35.03871295
  PAW double counting   =      1636.34499781    -1560.61586250
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -117.71352569
  atomic energy  EATOM  =       771.15796241
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.76925225 eV

  energy without entropy =      -21.76925225  energy(sigma->0) =      -21.76925225


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




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


    POTLOK:  cpu time    0.0870: real time    0.0870
    SETDIJ:  cpu time    0.0054: real time    0.0054
     EDDAV:  cpu time    0.1913: real time    0.1913
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2837: real time    0.2837

 eigenvalue-minimisations  :   138
 total energy-change (2. order) :-0.3053469E-07  (-0.1594446E-07)
 number of electron      17.9999999 magnetization 
 augmentation part       -0.5500585 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.12050503
  Ewald energy   TEWEN  =      1333.91374554
  -Hartree energ DENC   =     -2071.93687688
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -35.03868024
  PAW double counting   =      1636.38899143    -1560.65990876
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -117.71499082
  atomic energy  EATOM  =       771.15796241
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.76925228 eV

  energy without entropy =      -21.76925228  energy(sigma->0) =      -21.76925228


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




 average (electrostatic) potential at core
  the test charge radii are     1.2296  0.9698
  (the norm of the test charge is              1.0000)
       1 -44.8879       2 -92.7895       3 -92.7895
 
 
 
 E-fermi :  -1.1443     XC(G=0):  -4.9161     alpha+bet : -4.7147

 Fermi energy:        -1.1442650132

 k-point     1 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -15.0133      2.00000
      2     -14.1296      2.00000
      3      -6.5500      2.00000
      4      -5.1334      2.00000
      5      -4.6746      2.00000
      6      -4.1485      2.00000
      7      -3.4699      2.00000
      8      -2.4268      2.00000
      9      -2.0726      2.00000
     10       0.5823      0.00000
     11       1.0226      0.00000
     12       1.0471      0.00000
     13       2.3221      0.00000
     14       4.7791      0.00000

 k-point     2 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -13.7709      2.00000
      2     -13.5452      2.00000
      3      -7.0424      2.00000
      4      -6.4288      2.00000
      5      -5.4737      2.00000
      6      -4.7071      2.00000
      7      -3.4023      2.00000
      8      -3.3267      2.00000
      9      -1.9617      2.00000
     10       0.7900      0.00000
     11       1.3260      0.00000
     12       2.1172      0.00000
     13       2.8486      0.00000
     14       5.2615      0.00000

 k-point     3 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -14.3408      2.00000
      2     -13.8092      2.00000
      3      -6.6155      2.00000
      4      -5.6321      2.00000
      5      -5.3087      2.00000
      6      -4.6994      2.00000
      7      -3.4149      2.00000
      8      -2.8110      2.00000
      9      -2.3074      2.00000
     10       0.5041      0.00000
     11       1.0428      0.00000
     12       1.5116      0.00000
     13       2.8222      0.00000
     14       5.8149      0.00000

 k-point     4 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -15.4274      2.00000
      2     -14.3293      2.00000
      3      -6.9121      2.00000
      4      -4.5496      2.00000
      5      -4.1017      2.00000
      6      -3.8222      2.00000
      7      -3.2860      2.00000
      8      -2.5634      2.00000
      9      -1.7249      2.00000
     10       1.0203      0.00000
     11       1.1322      0.00000
     12       1.3265      0.00000
     13       1.7220      0.00000
     14       4.1767      0.00000

 k-point     5 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -13.5333      2.00000
      2     -13.4049      2.00000
      3      -6.8708      2.00000
      4      -6.5063      2.00000
      5      -5.4358      2.00000
      6      -4.7403      2.00000
      7      -4.5509      2.00000
      8      -3.5826      2.00000
      9      -1.6232      2.00000
     10       0.4440      0.00000
     11       1.6088      0.00000
     12       1.9148      0.00000
     13       3.3550      0.00000
     14       5.4982      0.00000

 k-point     6 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -14.1079      2.00000
      2     -13.7104      2.00000
      3      -6.9865      2.00000
      4      -6.0037      2.00000
      5      -5.4669      2.00000
      6      -4.4615      2.00000
      7      -3.2867      2.00000
      8      -2.6010      2.00000
      9      -2.4558      2.00000
     10       0.7517      0.00000
     11       0.9815      0.00000
     12       2.1745      0.00000
     13       2.7259      0.00000
     14       5.7282      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
 -9.450  -0.000  -0.000   0.000   0.000  -9.640  -0.000  -0.000
 -0.000  -9.453   0.000   0.000   0.000  -0.000  -9.643   0.000
 -0.000   0.000  -9.433  -0.000  -0.000  -0.000   0.000  -9.623
  0.000   0.000  -0.000  -9.453  -0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000  -9.450   0.000   0.000  -0.000
 -9.640  -0.000  -0.000   0.000   0.000  -9.821  -0.000  -0.000
 -0.000  -9.643   0.000   0.000   0.000  -0.000  -9.824   0.000
 -0.000   0.000  -9.623  -0.000  -0.000  -0.000   0.000  -9.804
  0.000   0.000  -0.000  -9.643  -0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000  -9.640   0.000   0.000  -0.000
 -0.000   0.000  -0.003   0.000  -0.000  -0.000   0.000  -0.003
 -0.000   0.000  -0.006   0.000  -0.000  -0.000   0.000  -0.007
 -0.000  -0.000   0.000  -0.000   0.008  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.008  -0.000   0.000  -0.000  -0.000   0.008  -0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.010  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.010  -0.000   0.000  -0.000  -0.000   0.010  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  2.948   0.000  -0.000   0.000   0.000  -3.605   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000  -0.418  -0.000
  0.000   4.761  -0.000   0.000   0.000   0.000  -6.091   0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
 -0.000  -0.000   1.998  -0.000  -0.000   0.000  -0.000  -2.382  -0.000   0.000  -0.133   0.023   0.000   0.000   0.000  -0.000
  0.000   0.000   0.000   4.761  -0.000  -0.000  -0.000   0.000  -6.091   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   2.948  -0.000   0.000   0.000   0.000  -3.605   0.000  -0.000  -0.418  -0.000  -0.000   0.060
 -3.605   0.000   0.000   0.000  -0.000   5.164   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.482   0.000
 -0.000  -6.091  -0.000  -0.000   0.000   0.000   8.235  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000  -2.382   0.000   0.000  -0.000  -0.000   3.731   0.000  -0.000   0.254  -0.030  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -6.091  -0.000   0.000   0.000   0.000   8.235  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -3.605   0.000   0.000  -0.000  -0.000   5.164  -0.000   0.000   0.482  -0.000   0.000  -0.065
  0.000   0.000  -0.133   0.000   0.000  -0.000  -0.000   0.254   0.000  -0.000   1.755  -0.121  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.023  -0.000  -0.000   0.000  -0.000  -0.030   0.000   0.000  -0.121   0.011   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.418  -0.000   0.000  -0.000   0.000   0.482  -0.000   0.000   0.360  -0.000   0.000  -0.045
  0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.433   0.000  -0.000
 -0.418  -0.000   0.000   0.000  -0.000   0.482  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.360  -0.000
 -0.000   0.000  -0.000  -0.000   0.060   0.000   0.000   0.000  -0.000  -0.065   0.000   0.000  -0.045  -0.000  -0.000   0.006
  0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.053   0.000  -0.000
  0.060   0.000  -0.000   0.000   0.000  -0.065   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.045   0.000


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


    CHARGE:  cpu time    0.0329: real time    0.0331
    FORLOC:  cpu time    0.0090: real time    0.0091
    FORNL :  cpu time    0.0507: real time    0.0508
    STRESS:  cpu time    0.2350: real time    0.2351
    FORCOR:  cpu time    0.0879: real time    0.0880
    FORHAR:  cpu time    0.0203: real time    0.0204
    MIXING:  cpu time    0.0024: real time    0.0024
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.96056

 E6    (eV) :    -0.5462
 E8    (eV) :    -0.4144
 % E8        : 43.14
    FORVDW:  cpu time    0.0047: real time    0.0047

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    22.12051    22.12051    22.12051
  Ewald    1905.53631  1905.53632 -2477.15864    -0.00000     0.00000     0.00000
  Hartree  2035.14427  2035.14427 -1998.35661     0.00000    -0.00000    -0.00000
  E(xc)     -70.56730   -70.56730   -71.17522    -0.00000     0.00000    -0.00000
  Local   -4231.21909 -4231.21911  4179.20749    -0.00002    -0.00000    -0.00000
  n-local   126.75275   127.24694   132.50829    -0.20978     0.00000     0.00000
  augment   -25.57175   -25.57174   -26.70695     0.00001    -0.00000     0.00000
  Kinetic   234.92181   242.09473   239.85115    -1.95892    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.99981    -0.99981    -0.34345    -0.00000     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04874    -0.04874    -0.05343    -0.00000     0.00000     0.00000
  in kB      -0.58266    -0.58266    -0.63873    -0.00000     0.00000     0.00000
  external pressure =       -0.60 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      134.04
      direct lattice vectors                 reciprocal lattice vectors
     3.154274898 -0.000000000 -0.000000000     0.317030073  0.183037379  0.000000000
    -1.577137245  2.731682125 -0.000000000     0.000000000  0.366074805  0.000000000
    -0.000000000  0.000000000 15.555704939     0.000000000  0.000000000  0.064285097

  length of vectors
     3.154274898  3.154274738 15.555704939     0.366074786  0.366074805  0.064285097


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.545E-05 -.177E-05 0.134E-04   0.585E-05 0.458E-05 -.991E-06   -.259E-16 0.260E-17 0.121E-22   0.725E-09 -.405E-09 -.172E-07
   0.159E-04 -.683E-05 0.497E+03   -.293E-05 -.229E-05 -.502E+03   0.201E-17 0.113E-17 0.451E+01   -.187E-09 0.766E-10 0.417E-03
   0.158E-04 -.703E-05 -.497E+03   -.293E-05 -.229E-05 0.502E+03   0.115E-17 0.183E-17 -.451E+01   -.187E-09 0.767E-10 -.417E-03
 -----------------------------------------------------------------------------------------------
   0.262E-04 -.156E-04 0.132E-04   -.376E-14 -.537E-14 0.000E+00   -.227E-16 0.556E-17 -.888E-15   0.352E-09 -.252E-09 -.469E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.57714      0.91056      7.77785        -0.000000     -0.000000     -0.000000
      0.00000      1.82112      6.20891         0.000000      0.000000      0.002618
      0.00000      1.82112      9.34680         0.000000      0.000000     -0.002618
 -----------------------------------------------------------------------------------
    total drift:                                0.000026     -0.000016      0.000013


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -22.72981513 eV

  energy  without entropy=      -22.72981513  energy(sigma->0) =      -22.72981513
  enthalpy is  TOTEN    =       -22.72973147 eV   P V=        0.00008366

 d Force = 0.2474545E-06[ 0.198E-06, 0.297E-06]  d Energy = 0.4767315E-06-0.229E-06
 d Force =-0.3796508E-01[-0.380E-01,-0.380E-01]  d Ewald  = 0.1463519E-01-0.526E-01


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


    POTLOK:  cpu time    0.0905: real time    0.0906


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


 Steepest descent step on ions:
 trial-energy change:   -0.000000  1 .order   -0.000000   -0.000000   -0.000000
  (g-gl).g = 0.364E-06      g.g   = 0.364E-06  gl.gl    = 0.000E+00
 g(Force)  = 0.297E-06   g(Stress)= 0.672E-07 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   3.32165  (harmonic =   3.32165) maximal distance =0.00012569
 next E    =   -22.729732   (d E  =  -0.00000)


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


    WAVPRE:  cpu time    0.0256: real time    0.0257
    FEWALD:  cpu time    0.0001: real time    0.0001
    GENKIN:  cpu time    0.0048: real time    0.0048
    ORTHCH:  cpu time    0.0055: real time    0.0055
     LOOP+:  cpu time    1.2527: real time    1.2536


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


    POTLOK:  cpu time    0.0888: real time    0.0889
    SETDIJ:  cpu time    0.0053: real time    0.0053
     EDDAV:  cpu time    0.2412: real time    0.2414
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0290: real time    0.0291
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    0.3669: real time    0.3672

 eigenvalue-minimisations  :   180
 total energy-change (2. order) :-0.4522078E-06  (-0.1827109E-05)
 number of electron      17.9999999 magnetization 
 augmentation part       -0.5500722 magnetization 

 Broyden mixing:
  rms(total) = 0.47083E-03    rms(broyden)= 0.47082E-03
  rms(prec ) = 0.49131E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.12050503
  Ewald energy   TEWEN  =      1333.87976589
  -Hartree energ DENC   =     -2071.90818795
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -35.03830593
  PAW double counting   =      1636.39993867    -1560.67089114
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -117.71003968
  atomic energy  EATOM  =       771.15796241
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.76925270 eV

  energy without entropy =      -21.76925270  energy(sigma->0) =      -21.76925270


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




--------------------------------------- Iteration      3(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0952: real time    0.0953
    SETDIJ:  cpu time    0.0069: real time    0.0069
     EDDAV:  cpu time    0.1786: real time    0.1788
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2808: real time    0.2811

 eigenvalue-minimisations  :   120
 total energy-change (2. order) :-0.2641286E-07  (-0.8341337E-07)
 number of electron      17.9999999 magnetization 
 augmentation part       -0.5500722 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.12050503
  Ewald energy   TEWEN  =      1333.87976589
  -Hartree energ DENC   =     -2071.90440123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -35.03821272
  PAW double counting   =      1636.50974610    -1560.78082996
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -117.71378826
  atomic energy  EATOM  =       771.15796241
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.76925273 eV

  energy without entropy =      -21.76925273  energy(sigma->0) =      -21.76925273


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




 average (electrostatic) potential at core
  the test charge radii are     1.2296  0.9698
  (the norm of the test charge is              1.0000)
       1 -44.8877       2 -92.7892       3 -92.7892
 
 
 
 E-fermi :  -1.1440     XC(G=0):  -4.9154     alpha+bet : -4.7147

 Fermi energy:        -1.1439766185

 k-point     1 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -15.0133      2.00000
      2     -14.1293      2.00000
      3      -6.5502      2.00000
      4      -5.1336      2.00000
      5      -4.6745      2.00000
      6      -4.1487      2.00000
      7      -3.4703      2.00000
      8      -2.4264      2.00000
      9      -2.0722      2.00000
     10       0.5830      0.00000
     11       1.0231      0.00000
     12       1.0474      0.00000
     13       2.3226      0.00000
     14       4.7798      0.00000

 k-point     2 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -13.7710      2.00000
      2     -13.5451      2.00000
      3      -7.0424      2.00000
      4      -6.4287      2.00000
      5      -5.4737      2.00000
      6      -4.7071      2.00000
      7      -3.4022      2.00000
      8      -3.3262      2.00000
      9      -1.9617      2.00000
     10       0.7901      0.00000
     11       1.3261      0.00000
     12       2.1178      0.00000
     13       2.8492      0.00000
     14       5.2618      0.00000

 k-point     3 :      -0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -14.3408      2.00000
      2     -13.8090      2.00000
      3      -6.6157      2.00000
      4      -5.6321      2.00000
      5      -5.3087      2.00000
      6      -4.6994      2.00000
      7      -3.4150      2.00000
      8      -2.8106      2.00000
      9      -2.3074      2.00000
     10       0.5047      0.00000
     11       1.0430      0.00000
     12       1.5119      0.00000
     13       2.8228      0.00000
     14       5.8153      0.00000

 k-point     4 :      -0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -15.4274      2.00000
      2     -14.3289      2.00000
      3      -6.9122      2.00000
      4      -4.5500      2.00000
      5      -4.1015      2.00000
      6      -3.8227      2.00000
      7      -3.2863      2.00000
      8      -2.5631      2.00000
      9      -1.7242      2.00000
     10       1.0209      0.00000
     11       1.1325      0.00000
     12       1.3270      0.00000
     13       1.7223      0.00000
     14       4.1775      0.00000

 k-point     5 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -13.5335      2.00000
      2     -13.4049      2.00000
      3      -6.8708      2.00000
      4      -6.5061      2.00000
      5      -5.4358      2.00000
      6      -4.7402      2.00000
      7      -4.5505      2.00000
      8      -3.5820      2.00000
      9      -1.6231      2.00000
     10       0.4438      0.00000
     11       1.6096      0.00000
     12       1.9152      0.00000
     13       3.3554      0.00000
     14       5.4985      0.00000

 k-point     6 :      -0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -14.1080      2.00000
      2     -13.7102      2.00000
      3      -6.9866      2.00000
      4      -6.0034      2.00000
      5      -5.4669      2.00000
      6      -4.4618      2.00000
      7      -3.2861      2.00000
      8      -2.6013      2.00000
      9      -2.4555      2.00000
     10       0.7519      0.00000
     11       0.9819      0.00000
     12       2.1749      0.00000
     13       2.7266      0.00000
     14       5.7283      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
 -9.450  -0.000  -0.000   0.000   0.000  -9.640  -0.000  -0.000
 -0.000  -9.453  -0.000   0.000   0.000  -0.000  -9.643  -0.000
 -0.000  -0.000  -9.433   0.000  -0.000  -0.000  -0.000  -9.623
  0.000   0.000   0.000  -9.453  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -9.450   0.000   0.000  -0.000
 -9.640  -0.000  -0.000   0.000   0.000  -9.821  -0.000  -0.000
 -0.000  -9.643  -0.000   0.000   0.000  -0.000  -9.824  -0.000
 -0.000  -0.000  -9.623   0.000  -0.000  -0.000  -0.000  -9.804
  0.000   0.000   0.000  -9.643  -0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000  -9.640   0.000   0.000  -0.000
 -0.000   0.000  -0.003   0.000  -0.000  -0.000   0.000  -0.003
 -0.000   0.000  -0.006   0.000  -0.000  -0.000   0.000  -0.007
 -0.000  -0.000   0.000  -0.000   0.008  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.008  -0.000   0.000  -0.000  -0.000   0.008  -0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.010  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.010  -0.000   0.000  -0.000  -0.000   0.010  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  2.949   0.000  -0.000   0.000   0.000  -3.606   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.419  -0.000
  0.000   4.762   0.000   0.000   0.000   0.000  -6.093   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000   1.999  -0.000  -0.000   0.000   0.000  -2.383  -0.000   0.000  -0.133   0.023   0.000   0.000   0.000  -0.000
  0.000   0.000   0.000   4.762  -0.000   0.000  -0.000  -0.000  -6.093   0.000   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000   2.949  -0.000   0.000   0.000   0.000  -3.606   0.000  -0.000  -0.419   0.000  -0.000   0.060
 -3.606   0.000   0.000  -0.000  -0.000   5.165  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.482   0.000
  0.000  -6.093   0.000  -0.000   0.000  -0.000   8.237  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000  -2.383   0.000   0.000  -0.000   0.000   3.731   0.000  -0.000   0.254  -0.030  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -6.093   0.000   0.000   0.000   0.000   8.237   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000  -3.606   0.000   0.000  -0.000   0.000   5.165  -0.000   0.000   0.482   0.000   0.000  -0.065
  0.000   0.000  -0.133   0.000   0.000  -0.000   0.000   0.254   0.000  -0.000   1.755  -0.121  -0.000   0.000   0.000   0.000
 -0.000  -0.000   0.023   0.000  -0.000   0.000  -0.000  -0.030   0.000   0.000  -0.121   0.011  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000  -0.419  -0.000   0.000  -0.000  -0.000   0.482  -0.000  -0.000   0.361   0.000   0.000  -0.045
  0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.433   0.000  -0.000
 -0.419   0.000   0.000   0.000  -0.000   0.482   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.361  -0.000
 -0.000   0.000  -0.000   0.000   0.060   0.000   0.000   0.000  -0.000  -0.065   0.000   0.000  -0.045  -0.000  -0.000   0.006
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.053   0.000   0.000
  0.060   0.000  -0.000   0.000   0.000  -0.065   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.045   0.000


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


    CHARGE:  cpu time    0.0482: real time    0.0482
    FORLOC:  cpu time    0.0095: real time    0.0095
    FORNL :  cpu time    0.0432: real time    0.0433
    STRESS:  cpu time    0.2586: real time    0.2586
    FORCOR:  cpu time    0.0991: real time    0.0991
    FORHAR:  cpu time    0.0203: real time    0.0203
    MIXING:  cpu time    0.0024: real time    0.0024
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.96056

 E6    (eV) :    -0.5462
 E8    (eV) :    -0.4144
 % E8        : 43.14
    FORVDW:  cpu time    0.0046: real time    0.0046

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    22.12051    22.12051    22.12051
  Ewald    1905.50640  1905.50641 -2477.13279    -0.00000     0.00000     0.00000
  Hartree  2035.10205  2035.10205 -1998.31224     0.00000    -0.00000    -0.00000
  E(xc)     -70.56801   -70.56801   -71.17619    -0.00000     0.00000    -0.00000
  Local   -4231.14488 -4231.14489  4179.13376    -0.00002    -0.00000    -0.00000
  n-local   126.75368   127.24707   132.50995    -0.20962     0.00000     0.00000
  augment   -25.57138   -25.57136   -26.70679     0.00001     0.00000    -0.00000
  Kinetic   234.92191   242.09424   239.85919    -1.95898    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.99982    -0.99982    -0.34341    -0.00000    -0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04667    -0.04667    -0.04801    -0.00000    -0.00000     0.00000
  in kB      -0.55784    -0.55784    -0.57391    -0.00000    -0.00000     0.00000
  external pressure =       -0.56 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :      134.04
      direct lattice vectors                 reciprocal lattice vectors
     3.154318844 -0.000000001 -0.000000000     0.317025656  0.183034828  0.000000000
    -1.577159218  2.731720184 -0.000000000     0.000000000  0.366069704  0.000000000
    -0.000000000  0.000000000 15.555271496     0.000000000  0.000000000  0.064286888

  length of vectors
     3.154318844  3.154318684 15.555271496     0.366069686  0.366069704  0.064286888


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.545E-05 -.177E-05 0.134E-04   0.585E-05 0.458E-05 -.992E-06   -.221E-16 -.175E-17 0.579E-23   0.187E-08 -.104E-08 -.137E-07
   0.159E-04 -.683E-05 0.497E+03   -.292E-05 -.229E-05 -.502E+03   -.206E-17 0.275E-18 0.451E+01   -.504E-09 0.209E-09 0.565E-03
   0.158E-04 -.704E-05 -.497E+03   -.292E-05 -.229E-05 0.502E+03   0.113E-17 -.157E-17 -.451E+01   -.504E-09 0.209E-09 -.565E-03
 -----------------------------------------------------------------------------------------------
   0.262E-04 -.156E-04 0.132E-04   -.140E-14 -.186E-14 0.000E+00   -.230E-16 -.305E-17 0.000E+00   0.862E-09 -.619E-09 -.371E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.57716      0.91057      7.77764         0.000000     -0.000000     -0.000000
      0.00000      1.82115      6.20882        -0.000000      0.000000      0.000244
      0.00000      1.82115      9.34645        -0.000000      0.000000     -0.000244
 -----------------------------------------------------------------------------------
    total drift:                                0.000026     -0.000016      0.000013


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -22.72981562 eV

  energy  without entropy=      -22.72981562  energy(sigma->0) =      -22.72981562
  enthalpy is  TOTEN    =       -22.72973196 eV   P V=        0.00008366

 d Force = 0.2513956E-06[ 0.429E-07, 0.460E-06]  d Energy = 0.4843859E-06-0.233E-06
 d Force =-0.8813900E-01[-0.881E-01,-0.881E-01]  d Ewald  = 0.3397965E-01-0.122E+00


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


    POTLOK:  cpu time    0.0900: real time    0.0900


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




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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time    1.2312: real time    1.2321
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    66396. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       6063. kBytes
   fftplans  :       9621. kBytes
   grid      :      18349. kBytes
   one-center:         46. kBytes
   wavefun   :       2317. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       10.662
                            User time (sec):       10.192
                          System time (sec):        0.470
                         Elapsed time (sec):       11.017
  
                   Maximum memory used (kb):      170700.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       110985
                          Major page faults:            0
                 Voluntary context switches:          540
