 vasp.6.2.1 16May21 (build Oct 21 2023 21:03:18) complex                        
  
 executed on             LinuxIFC date 2024.05.24  09:21:40
 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 = 600.000000
   SIGMA = 0.100000
   EDIFF = 1.00e-06
   EDIFFG = 1.00e-05
   GGA = PE
   PREC = accurate
   IBRION = 2
   ISIF = 2
   ISMEAR = 0
   ISTART = 0
   ISYM = 2
   NPAR = 4
   NSW = 0
   IVDW = 12
   LCHARG = .FALSE.
   LPLANE = .FALSE.
   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 = 4 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=    0.0005 (will be added to EATOM!!)
  PAW_PBE S 06Sep2000                   :
 energy of atom  2       EATOM= -276.8230
 kinetic energy error for atom=    0.0009 (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 2.29   3 2.29   2 2.40   3 2.40   2 2.57   3 2.57
   2  0.333  0.667  0.399-   1 2.29   1 2.40   1 2.57
   3  0.333  0.667  0.601-   1 2.29   1 2.40   1 2.57
 
  Warning from LATTYP: Monoclinic adjustment (A1->A3, A2->A1, A3->A2)!
  LATTYP: Found a simple monoclinic cell.
 ALAT       =     2.8331274191
 B/A-ratio  =     5.4893865309
 C/A-ratio  =     1.1451016549
 COS(beta)  =    -0.3475082951
  
  Lattice vectors:
  
 A1 = (  -1.5773184250,   2.3534395168,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000,  15.5521314949)
 A3 = (   3.1546372595,   0.7571129423,   0.0000000000)


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

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


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


The static configuration has the point symmetry C_1h.


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

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


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


The dynamic configuration has the point symmetry C_1h.


Analysis of constrained symmetry for selective dynamics:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


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


The constrained configuration has the point symmetry C_1h.


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


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

                                     Primitive cell                                     

  volume of cell :     134.0354

  direct lattice vectors                    reciprocal lattice vectors
     3.154637260  0.757112942  0.000000000     0.273069732  0.183016354  0.000000000
    -1.577318425  2.353439517  0.000000000    -0.087847861  0.366032755  0.000000000
     0.000000000  0.000000000 15.552131495     0.000000000  0.000000000  0.064299868

  length of vectors
     3.244218896  2.833127419 15.552131495     0.328727948  0.376426918  0.064299868

  position of ions in fractional coordinates (direct lattice)
     0.666666672  0.333333328  0.499999997
     0.333333328  0.666666672  0.399132317
     0.333333328  0.666666672  0.600867683

  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)
     0.068267433  0.045754088  0.000000000     0.250000000  0.000000000  0.000000000
    -0.021961965  0.091508189  0.000000000     0.000000000  0.250000000  0.000000000
     0.000000000  0.000000000  0.064299868     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.082181987  0.094106729  0.064299868

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      8 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.125000  0.125000  0.000000      2.000000
  0.375000  0.125000  0.000000      2.000000
 -0.375000  0.125000  0.000000      2.000000
 -0.125000  0.125000  0.000000      2.000000
  0.125000  0.375000  0.000000      2.000000
  0.375000  0.375000  0.000000      2.000000
 -0.375000  0.375000  0.000000      2.000000
 -0.125000  0.375000  0.000000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.023153  0.068631  0.000000      2.000000
  0.091420  0.114385  0.000000      2.000000
 -0.113382 -0.022877  0.000000      2.000000
 -0.045115  0.022877  0.000000      2.000000
  0.001191  0.160139  0.000000      2.000000
  0.069458  0.205893  0.000000      2.000000
 -0.135344  0.068631  0.000000      2.000000
 -0.067077  0.114385  0.000000      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      8   k-points in BZ     NKDIM =      8   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 =  84672
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  40754
   dimension x,y,z NGX =    28 NGY =   24 NGZ =  126
   dimension x,y,z NGXF=    56 NGYF=   48 NGZF=  252
   support grid    NGXF=    56 NGYF=   48 NGZF=  252
   ions per type =               1   2
   NGX,Y,Z   is equivalent  to a cutoff of  14.35, 14.08, 13.47 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  28.70, 28.17, 26.94 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  =  600.0 eV  44.10 Ry    6.64 a.u.   6.48  5.66 31.06*2*pi/ulx,y,z
   ENINI  =  600.0     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 = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.241E-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 = 0.0000     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



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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            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  :      600.00
  volume of cell :      134.04
      direct lattice vectors                 reciprocal lattice vectors
     3.154637260  0.757112942  0.000000000     0.273069732  0.183016354  0.000000000
    -1.577318425  2.353439517  0.000000000    -0.087847861  0.366032755  0.000000000
     0.000000000  0.000000000 15.552131495     0.000000000  0.000000000  0.064299868

  length of vectors
     3.244218896  2.833127419 15.552131495     0.328727948  0.376426918  0.064299868


 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.02315273  0.06863114  0.00000000       0.125
   0.09142017  0.11438523  0.00000000       0.125
  -0.11338213 -0.02287704  0.00000000       0.125
  -0.04511470  0.02287705  0.00000000       0.125
   0.00119077  0.16013933  0.00000000       0.125
   0.06945820  0.20589342  0.00000000       0.125
  -0.13534410  0.06863115  0.00000000       0.125
  -0.06707666  0.11438524  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       0.125
  -0.37500000  0.12500000  0.00000000       0.125
  -0.12500000  0.12500000  0.00000000       0.125
   0.12500000  0.37500000  0.00000000       0.125
   0.37500000  0.37500000  0.00000000       0.125
  -0.37500000  0.37500000  0.00000000       0.125
  -0.12500000  0.37500000  0.00000000       0.125
 
 position of ions in fractional coordinates (direct lattice) 
   0.66666667  0.33333333  0.50000000
   0.33333333  0.66666667  0.39913232
   0.33333333  0.66666667  0.60086768
 
 position of ions in cartesian coordinates  (Angst):
   1.57731872  1.28922179  7.77606569
   0.00000011  1.82133067  6.20735828
   0.00000011  1.82133067  9.34477321
 


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


 k-point   1 :   0.1250 0.1250 0.0000  plane waves:    4492
 k-point   2 :   0.3750 0.1250 0.0000  plane waves:    4481
 k-point   3 :  -0.3750 0.1250 0.0000  plane waves:    4469
 k-point   4 :  -0.1250 0.1250 0.0000  plane waves:    4471
 k-point   5 :   0.1250 0.3750 0.0000  plane waves:    4472
 k-point   6 :   0.3750 0.3750 0.0000  plane waves:    4447
 k-point   7 :  -0.3750 0.3750 0.0000  plane waves:    4443
 k-point   8 :  -0.1250 0.3750 0.0000  plane waves:    4483

 maximum and minimum number of plane-waves per node :      4492     4443

 maximum number of plane-waves:      4492
 maximum index in each direction: 
   IXMAX=    6   IYMAX=    5   IZMAX=   31
   IXMIN=   -6   IYMIN=   -6   IZMIN=  -31


 serial   3D FFT for wavefunctions

 total amount of memory used by VASP MPI-rank0    78917. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      10565. kBytes
   fftplans  :      11780. kBytes
   grid      :      22471. kBytes
   one-center:         46. kBytes
   wavefun   :       4055. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 13   NGY = 11   NGZ = 63
  (NGX  = 56   NGY  = 48   NGZ  =252)
  gives a total of   9009 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        19667 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.346
 Maximum number of real-space cells 4x 5x 1
 Maximum number of reciprocal cells 2x 2x 7

    FEWALD:  cpu time    0.0014: real time    0.0015


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


    POTLOK:  cpu time    0.2209: real time    0.2212
    SETDIJ:  cpu time    0.0065: real time    0.0065
     EDDAV:  cpu time    0.7499: real time    0.7563
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.9779: real time    0.9845

 eigenvalue-minimisations  :   224
 total energy-change (2. order) : 0.1346343E+03  (-0.7180339E+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  =      1336.27691377
  -Hartree energ DENC   =     -2062.04668856
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -36.11791602
  PAW double counting   =       700.55132206     -623.00449337
  entropy T*S    EENTRO =        -0.02054380
  eigenvalues    EBANDS =        25.71389116
  atomic energy  EATOM  =       771.16134613
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       134.63433640 eV

  energy without entropy =      134.65488021  energy(sigma->0) =      134.64460831


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




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


     EDDAV:  cpu time    0.7431: real time    0.7445
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7433: real time    0.7447

 eigenvalue-minimisations  :   360
 total energy-change (2. order) :-0.1439073E+03  (-0.1360650E+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  =      1336.27691377
  -Hartree energ DENC   =     -2062.04668856
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -36.11791602
  PAW double counting   =       700.55132206     -623.00449337
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -118.21394766
  atomic energy  EATOM  =       771.16134613
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -9.27295861 eV

  energy without entropy =       -9.27295861  energy(sigma->0) =       -9.27295861


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




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


     EDDAV:  cpu time    0.6569: real time    0.6582
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.6571: real time    0.6584

 eigenvalue-minimisations  :   290
 total energy-change (2. order) :-0.1283643E+02  (-0.1263120E+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  =      1336.27691377
  -Hartree energ DENC   =     -2062.04668856
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -36.11791602
  PAW double counting   =       700.55132206     -623.00449337
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.05038096
  atomic energy  EATOM  =       771.16134613
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.10939191 eV

  energy without entropy =      -22.10939191  energy(sigma->0) =      -22.10939191


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




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


     EDDAV:  cpu time    0.7811: real time    0.7840
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7813: real time    0.7841

 eigenvalue-minimisations  :   284
 total energy-change (2. order) :-0.2929435E+00  (-0.2912279E+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  =      1336.27691377
  -Hartree energ DENC   =     -2062.04668856
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -36.11791602
  PAW double counting   =       700.55132206     -623.00449337
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.34332448
  atomic energy  EATOM  =       771.16134613
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.40233544 eV

  energy without entropy =      -22.40233544  energy(sigma->0) =      -22.40233544


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




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


     EDDAV:  cpu time    0.7564: real time    0.7573
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0675: real time    0.0675
    MIXING:  cpu time    0.0041: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    0.8282: real time    0.8292

 eigenvalue-minimisations  :   314
 total energy-change (2. order) :-0.8937598E-02  (-0.8930663E-02)
 number of electron      17.9999999 magnetization 
 augmentation part       -0.9100328 magnetization 

 Broyden mixing:
  rms(total) = 0.25690E+01    rms(broyden)= 0.25690E+01
  rms(prec ) = 0.26110E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.12050503
  Ewald energy   TEWEN  =      1336.27691377
  -Hartree energ DENC   =     -2062.04668856
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -36.11791602
  PAW double counting   =       700.55132206     -623.00449337
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.35226208
  atomic energy  EATOM  =       771.16134613
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.41127303 eV

  energy without entropy =      -22.41127303  energy(sigma->0) =      -22.41127303


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




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


    POTLOK:  cpu time    0.1965: real time    0.1971
    SETDIJ:  cpu time    0.0085: real time    0.0086
     EDDAV:  cpu time    0.6356: real time    0.6385
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0866: real time    0.0869
    MIXING:  cpu time    0.0038: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    0.9313: real time    0.9352

 eigenvalue-minimisations  :   280
 total energy-change (2. order) : 0.1051606E+01  (-0.5266850E+00)
 number of electron      17.9999999 magnetization 
 augmentation part       -0.3538040 magnetization 

 Broyden mixing:
  rms(total) = 0.94090E+00    rms(broyden)= 0.94090E+00
  rms(prec ) = 0.99109E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2397
  1.2397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.12050503
  Ewald energy   TEWEN  =      1336.27691377
  -Hartree energ DENC   =     -2062.05058139
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -35.26315230
  PAW double counting   =      1027.15823618     -950.54012047
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -130.22281376
  atomic energy  EATOM  =       771.16134613
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.35966681 eV

  energy without entropy =      -21.35966681  energy(sigma->0) =      -21.35966681


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




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


    POTLOK:  cpu time    0.2141: real time    0.2142
    SETDIJ:  cpu time    0.0126: real time    0.0128
     EDDAV:  cpu time    0.7530: real time    0.7538
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0973: real time    0.0975
    MIXING:  cpu time    0.0069: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    1.0843: real time    1.0882

 eigenvalue-minimisations  :   278
 total energy-change (2. order) : 0.9717279E-01  (-0.4206317E+00)
 number of electron      17.9999999 magnetization 
 augmentation part       -0.7374163 magnetization 

 Broyden mixing:
  rms(total) = 0.79280E+00    rms(broyden)= 0.79280E+00
  rms(prec ) = 0.83781E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2624
  1.9384  0.5865

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.12050503
  Ewald energy   TEWEN  =      1336.27691377
  -Hartree energ DENC   =     -2069.88796448
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -35.50552004
  PAW double counting   =      1315.72629787    -1239.50129016
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -121.65278213
  atomic energy  EATOM  =       771.16134613
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.26249402 eV

  energy without entropy =      -21.26249402  energy(sigma->0) =      -21.26249402


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




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


    POTLOK:  cpu time    0.3421: real time    0.3478
    SETDIJ:  cpu time    0.0218: real time    0.0222
     EDDAV:  cpu time    0.9577: real time    0.9611
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0828: real time    0.0828
    MIXING:  cpu time    0.0066: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    1.4112: real time    1.4195

 eigenvalue-minimisations  :   284
 total energy-change (2. order) : 0.3402266E+00  (-0.6308336E-01)
 number of electron      17.9999999 magnetization 
 augmentation part       -0.5646698 magnetization 

 Broyden mixing:
  rms(total) = 0.16402E+00    rms(broyden)= 0.16402E+00
  rms(prec ) = 0.16795E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2931
  2.3723  0.9269  0.5802

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        22.12050503
  Ewald energy   TEWEN  =      1336.27691377
  -Hartree energ DENC   =     -2069.71461553
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -35.13601163
  PAW double counting   =      1553.00377777    -1477.17382465
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -121.46035835
  atomic energy  EATOM  =       771.16134613
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.92226745 eV

  energy without entropy =      -20.92226745  energy(sigma->0) =      -20.92226745


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




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


    POTLOK:  cpu time    0.2258: real time    0.2259
    SETDIJ:  cpu time    0.0079: real time    0.0079
