 vasp.6.2.1 16May21 (build Oct 21 2023 21:03:18) complex                        
  
 executed on             LinuxIFC date 2024.05.23  15:23:16
 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 = 3
   ISMEAR = 0
   ISTART = 0
   ISYM = 2
   NPAR = 4
   NSIM = 4
   NSW = 300
   LCHARG = .FALSE.
   LPLANE = .TRUE.
   LWAVE = .FALSE.
   LREAL = .FALSE.

 POTCAR:    PAW_PBE B 06Sep2000                   
 POTCAR:    PAW_PBE N 08Apr2002                   
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     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 B 06Sep2000                   
   SHA256 =  a32ced30f5ae56fd4d10b4325ff17eb3e4e38ee0f4288bc219fb012fddfa6e97 B/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 =B: s2p1                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =    71.1703 eV,    5.2309 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE B 06Sep2000                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   10.811; ZVAL   =    3.000    mass and valenz                                          
   RCORE  =    1.700    outmost cutoff radius                                                       
   RWIGS  =    1.710; RWIGS  =    0.905    wigner-seitz radius (au A)                               
   ENMAX  =  318.614; ENMIN  =  238.960 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  535.514                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.732    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.757    radius for radial grids                                                     
   RDEPT  =    1.436    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -180.5896   2.0000                                                             
     2  0  0.50        -9.4431   2.0000                                                             
     2  1  0.50        -3.6068   1.0000                                                             
     3  2  1.50        -4.0817   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0     -9.4430752     23  1.500                                                                 
     0      0.8675899     23  1.500                                                                 
     1     -3.6067955     23  1.700                                                                 
     1      6.1086146     23  1.700                                                                 
     2     -4.0817478      7  1.700                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE N 08Apr2002                   
   SHA256 =  e053789ff3a61a86a1b75d8a110fcc91f86041011e7b0817c7c99e4e8a6349d7 N/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 =N: s2p3                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   264.5486 eV,   19.4438 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE N 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   14.001; ZVAL   =    5.000    mass and valenz                                          
   RCORE  =    1.500    outmost cutoff radius                                                       
   RWIGS  =    1.400; RWIGS  =    0.741    wigner-seitz radius (au A)                               
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  627.112                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.529    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.514    radius for radial grids                                                     
   RDEPT  =    1.338    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -384.7179   2.0000                                                             
     2  0  0.50       -18.5828   2.0000                                                             
     2  1  0.50        -7.0898   3.0000                                                             
     3  2  1.50        -6.8029   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -18.5828119     23  1.200                                                                 
     0    -13.5018863     23  1.200                                                                 
     1     -7.0897853     23  1.500                                                                 
     1      9.5240782     23  1.500                                                                 
     2     -6.8029130      7  1.500                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
  PAW_PBE B 06Sep2000                   :
 energy of atom  1       EATOM=  -71.1703
 kinetic energy error for atom=    0.0012 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  2       EATOM= -264.5486
 kinetic energy error for atom=    0.0138 (will be added to EATOM!!)
 
 
 POSCAR:  B  N
  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  0.125  0.125  0.125-   5 1.57   6 1.57   7 1.57   8 1.57
   2  0.125  0.625  0.625-   5 1.57   6 1.57   7 1.57   8 1.57
   3  0.625  0.125  0.625-   5 1.57   6 1.57   7 1.57   8 1.57
   4  0.625  0.625  0.125-   5 1.57   6 1.57   7 1.57   8 1.57
   5  0.375  0.375  0.875-   1 1.57   2 1.57   3 1.57   4 1.57
   6  0.375  0.875  0.375-   1 1.57   2 1.57   3 1.57   4 1.57
   7  0.875  0.375  0.375-   1 1.57   2 1.57   3 1.57   4 1.57
   8  0.875  0.875  0.875-   1 1.57   2 1.57   3 1.57   4 1.57
 
  LATTYP: Found a simple cubic cell.
 ALAT       =     3.6260020000
  
  Lattice vectors:
  
 A1 = (   3.6260020000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   3.6260020000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   3.6260020000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a face centered cubic cell.
 ALAT       =     3.6260020000
  
  Lattice vectors:
  
 A1 = (   1.8130010000,  -1.8130010000,   0.0000000000)
 A2 = (   1.8130010000,   0.0000000000,   1.8130010000)
 A3 = (   0.0000000000,  -1.8130010000,   1.8130010000)
 
   4 primitive cells build up your supercell.
 

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


 Subroutine GETGRP returns: Found 24 space group operations
 (whereof  6 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry C_3v.
 The point group associated with its full space group is T_d .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a face centered cubic cell.
 ALAT       =     3.6260020000
  
  Lattice vectors:
  
 A1 = (   1.8130010000,  -1.8130010000,   0.0000000000)
 A2 = (   1.8130010000,   0.0000000000,   1.8130010000)
 A3 = (   0.0000000000,  -1.8130010000,   1.8130010000)
 
   4 primitive cells build up your supercell.
 

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


 Subroutine GETGRP returns: Found 24 space group operations
 (whereof  6 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_3v.
 The point group associated with its full space group is T_d .


 Subroutine INISYM returns: Found 24 space group operations
 (whereof  6 operations are pure point group operations),
 and found     4 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :      11.9186

  direct lattice vectors                    reciprocal lattice vectors
     1.813001000 -1.813001000  0.000000000     0.275785838 -0.275785838 -0.275785838
     1.813001000  0.000000000  1.813001000     0.275785838  0.275785838  0.275785838
     0.000000000 -1.813001000  1.813001000    -0.275785838 -0.275785838  0.275785838

  length of vectors
     2.563970603  2.563970603  2.563970603     0.477675083  0.477675083  0.477675083

  position of ions in fractional coordinates (direct lattice)
     0.875000000  0.375000000  0.875000000
     0.125000000  0.625000000  0.125000000

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           5

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.068946459  0.000000000  0.000000000     0.250000000  0.000000000  0.000000000
     0.000000000  0.068946459  0.000000000     0.000000000  0.250000000  0.000000000
     0.000000000  0.000000000  0.068946459     0.000000000  0.000000000  0.250000000

  Length of vectors
     0.068946459  0.068946459  0.068946459

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      4 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.125000  0.125000  0.125000      8.000000
  0.375000  0.125000  0.125000     24.000000
  0.375000  0.375000  0.125000     24.000000
  0.375000  0.375000  0.375000      8.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.034473  0.034473  0.034473      8.000000
  0.103420  0.034473  0.034473     24.000000
  0.103420  0.103420  0.034473     24.000000
  0.103420  0.103420  0.103420      8.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      4   k-points in BZ     NKDIM =      4   number of bands    NBANDS=     22
   number of dos      NEDOS =    301   number of ions     NIONS =      8
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  21952
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   7379
   dimension x,y,z NGX =    28 NGY =   28 NGZ =   28
   dimension x,y,z NGXF=    56 NGYF=   56 NGZF=   56
   support grid    NGXF=    56 NGYF=   56 NGZF=   56
   ions per type =               4   4
   NGX,Y,Z   is equivalent  to a cutoff of  12.84, 12.84, 12.84 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  25.68, 25.68, 25.68 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   B  N                                   

 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.   6.61  6.61  6.61*2*pi/ulx,y,z
   ENINI  =  500.0     initial cutoff
   ENAUG  =  627.1 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   =      3    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=  -0.300E-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 =  10.81 14.00
  Ionic Valenz
   ZVAL   =   3.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00
   NELECT =      32.0000    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 =  0.11E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =       5.96        40.22
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.433387  2.708709 27.954506  2.054598
  Thomas-Fermi vector in A             =   2.552911
 
 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            6
 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 :       47.67
      direct lattice vectors                 reciprocal lattice vectors
     3.626002000  0.000000000  0.000000000     0.275785838  0.000000000  0.000000000
     0.000000000  3.626002000  0.000000000     0.000000000  0.275785838  0.000000000
     0.000000000  0.000000000  3.626002000     0.000000000  0.000000000  0.275785838

  length of vectors
     3.626002000  3.626002000  3.626002000     0.275785838  0.275785838  0.275785838


 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.03447323  0.03447323  0.03447323       0.125
   0.10341969  0.03447323  0.03447323       0.375
   0.10341969  0.10341969  0.03447323       0.375
   0.10341969  0.10341969  0.10341969       0.125
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.12500000  0.12500000  0.12500000       0.125
   0.37500000  0.12500000  0.12500000       0.375
   0.37500000  0.37500000  0.12500000       0.375
   0.37500000  0.37500000  0.37500000       0.125
 
 position of ions in fractional coordinates (direct lattice) 
   0.12500000  0.12500000  0.12500000
   0.12500000  0.62500000  0.62500000
   0.62500000  0.12500000  0.62500000
   0.62500000  0.62500000  0.12500000
   0.37500000  0.37500000  0.87500000
   0.37500000  0.87500000  0.37500000
   0.87500000  0.37500000  0.37500000
   0.87500000  0.87500000  0.87500000
 
 position of ions in cartesian coordinates  (Angst):
   0.45325025  0.45325025  0.45325025
   0.45325025  2.26625125  2.26625125
   2.26625125  0.45325025  2.26625125
   2.26625125  2.26625125  0.45325025
   1.35975075  1.35975075  3.17275175
   1.35975075  3.17275175  1.35975075
   3.17275175  1.35975075  1.35975075
   3.17275175  3.17275175  3.17275175
 


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


 k-point   1 :   0.1250 0.1250 0.1250  plane waves:    1225
 k-point   2 :   0.3750 0.1250 0.1250  plane waves:    1211
 k-point   3 :   0.3750 0.3750 0.1250  plane waves:    1205
 k-point   4 :   0.3750 0.3750 0.3750  plane waves:    1214

 maximum and minimum number of plane-waves per node :      1225     1205

 maximum number of plane-waves:      1225
 maximum index in each direction: 
   IXMAX=    6   IYMAX=    6   IZMAX=    6
   IXMIN=   -6   IYMIN=   -6   IZMIN=   -6


 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    40788. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        784. kBytes
   fftplans  :       3139. kBytes
   grid      :       5933. kBytes
   one-center:         24. kBytes
   wavefun   :        908. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 13   NGY = 13   NGZ = 13
  (NGX  = 56   NGY  = 56   NGZ  = 56)
  gives a total of   2197 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      32.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         3508 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.489
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.0019: real time    0.0019


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


    POTLOK:  cpu time    0.0668: real time    0.0669
    SETDIJ:  cpu time    0.0071: real time    0.0071
     EDDAV:  cpu time    0.2043: real time    0.2078
       DOS:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.2789: real time    0.2825

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.1293171E+03  (-0.1707514E+04)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.42613264
  Ewald energy   TEWEN  =     -1429.20308746
  -Hartree energ DENC   =      -152.04808555
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.78185609
  PAW double counting   =       993.73038847     -995.07304505
  entropy T*S    EENTRO =        -0.01943458
  eigenvalues    EBANDS =       137.90653187
  atomic energy  EATOM  =      1342.81586498
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       129.31712142 eV

  energy without entropy =      129.33655599  energy(sigma->0) =      129.32683870


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




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


     EDDAV:  cpu time    0.2548: real time    0.2555
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.2550: real time    0.2557

 eigenvalue-minimisations  :   248
 total energy-change (2. order) :-0.1962352E+03  (-0.1849679E+03)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.42613264
  Ewald energy   TEWEN  =     -1429.20308746
  -Hartree energ DENC   =      -152.04808555
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.78185609
  PAW double counting   =       993.73038847     -995.07304505
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -58.34808655
  atomic energy  EATOM  =      1342.81586498
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -66.91806242 eV

  energy without entropy =      -66.91806242  energy(sigma->0) =      -66.91806242


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




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


     EDDAV:  cpu time    0.1414: real time    0.1414
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1416: real time    0.1416

 eigenvalue-minimisations  :   218
 total energy-change (2. order) :-0.6629375E+01  (-0.6585242E+01)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.42613264
  Ewald energy   TEWEN  =     -1429.20308746
  -Hartree energ DENC   =      -152.04808555
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.78185609
  PAW double counting   =       993.73038847     -995.07304505
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -64.97746132
  atomic energy  EATOM  =      1342.81586498
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -73.54743720 eV

  energy without entropy =      -73.54743720  energy(sigma->0) =      -73.54743720


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




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


     EDDAV:  cpu time    0.2226: real time    0.2227
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.2229: real time    0.2229

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.6066661E-01  (-0.6054844E-01)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.42613264
  Ewald energy   TEWEN  =     -1429.20308746
  -Hartree energ DENC   =      -152.04808555
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.78185609
  PAW double counting   =       993.73038847     -995.07304505
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -65.03812793
  atomic energy  EATOM  =      1342.81586498
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -73.60810381 eV

  energy without entropy =      -73.60810381  energy(sigma->0) =      -73.60810381


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




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


     EDDAV:  cpu time    0.1985: real time    0.1985
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0306: real time    0.0306
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    0.2317: real time    0.2317

 eigenvalue-minimisations  :   218
 total energy-change (2. order) :-0.9035545E-03  (-0.9034279E-03)
 number of electron      31.9999994 magnetization 
 augmentation part        1.1455019 magnetization 

 Broyden mixing:
  rms(total) = 0.13313E+01    rms(broyden)= 0.13309E+01
  rms(prec ) = 0.30062E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.42613264
  Ewald energy   TEWEN  =     -1429.20308746
  -Hartree energ DENC   =      -152.04808555
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.78185609
  PAW double counting   =       993.73038847     -995.07304505
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -65.03903149
  atomic energy  EATOM  =      1342.81586498
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -73.60900736 eV

  energy without entropy =      -73.60900736  energy(sigma->0) =      -73.60900736


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




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


    POTLOK:  cpu time    0.0510: real time    0.0510
    SETDIJ:  cpu time    0.0048: real time    0.0048
     EDDAV:  cpu time    0.1729: real time    0.1729
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0351: real time    0.0352
    MIXING:  cpu time    0.0027: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    0.2669: real time    0.2671

 eigenvalue-minimisations  :   218
 total energy-change (2. order) : 0.3481311E+01  (-0.1049909E+01)
 number of electron      31.9999995 magnetization 
 augmentation part        0.9633899 magnetization 

 Broyden mixing:
  rms(total) = 0.63909E+00    rms(broyden)= 0.63903E+00
  rms(prec ) = 0.11049E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2279
  1.2279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.42613264
  Ewald energy   TEWEN  =     -1429.20308746
  -Hartree energ DENC   =      -183.09780342
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       114.24572219
  PAW double counting   =      1718.12162246    -1720.20873686
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -32.22741081
  atomic energy  EATOM  =      1342.81586498
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -70.12769628 eV

  energy without entropy =      -70.12769628  energy(sigma->0) =      -70.12769628


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




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


    POTLOK:  cpu time    0.0883: real time    0.0883
    SETDIJ:  cpu time    0.0082: real time    0.0082
     EDDAV:  cpu time    0.2666: real time    0.2666
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0327: real time    0.0327
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    0.3985: real time    0.3985

 eigenvalue-minimisations  :   206
 total energy-change (2. order) : 0.2653845E+00  (-0.4677376E-01)
 number of electron      31.9999995 magnetization 
 augmentation part        0.9453822 magnetization 

 Broyden mixing:
  rms(total) = 0.38547E+00    rms(broyden)= 0.38546E+00
  rms(prec ) = 0.59595E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9330
  1.1191  2.7469

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.42613264
  Ewald energy   TEWEN  =     -1429.20308746
  -Hartree energ DENC   =      -191.76052212
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       114.95148644
  PAW double counting   =      2414.18778932    -2416.64218064
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -23.63779498
  atomic energy  EATOM  =      1342.81586498
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -69.86231183 eV

  energy without entropy =      -69.86231183  energy(sigma->0) =      -69.86231183


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




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


    POTLOK:  cpu time    0.0783: real time    0.0784
    SETDIJ:  cpu time    0.0079: real time    0.0079
     EDDAV:  cpu time    0.2394: real time    0.2395
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0177: real time    0.0177
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    0.3448: real time    0.3450

 eigenvalue-minimisations  :   200
 total energy-change (2. order) : 0.5717056E-01  (-0.1513888E-01)
 number of electron      31.9999995 magnetization 
 augmentation part        0.9437032 magnetization 

 Broyden mixing:
  rms(total) = 0.30637E-01    rms(broyden)= 0.30628E-01
  rms(prec ) = 0.66053E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5555
  2.5155  1.0755  1.0755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.42613264
  Ewald energy   TEWEN  =     -1429.20308746
  -Hartree energ DENC   =      -198.27688356
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.52264009
  PAW double counting   =      3431.69108423    -3434.50500112
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -17.27589105
  atomic energy  EATOM  =      1342.81586498
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -69.80514126 eV

  energy without entropy =      -69.80514126  energy(sigma->0) =      -69.80514126


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




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


    POTLOK:  cpu time    0.0419: real time    0.0420
    SETDIJ:  cpu time    0.0048: real time    0.0048
     EDDAV:  cpu time    0.1908: real time    0.1908
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0231: real time    0.0231
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    0.2624: real time    0.2624

 eigenvalue-minimisations  :   212
 total energy-change (2. order) : 0.1515406E-02  (-0.4485639E-03)
 number of electron      31.9999995 magnetization 
 augmentation part        0.9422259 magnetization 

 Broyden mixing:
  rms(total) = 0.17343E-01    rms(broyden)= 0.17343E-01
  rms(prec ) = 0.26898E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6986
  1.0592  1.0592  2.5758  2.1001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.42613264
  Ewald energy   TEWEN  =     -1429.20308746
  -Hartree energ DENC   =      -198.33301242
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.52764020
  PAW double counting   =      3405.32622186    -3408.11438064
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -17.24900501
  atomic energy  EATOM  =      1342.81586498
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -69.80362586 eV

  energy without entropy =      -69.80362586  energy(sigma->0) =      -69.80362586


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




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


    POTLOK:  cpu time    0.0425: real time    0.0425
    SETDIJ:  cpu time    0.0048: real time    0.0048
     EDDAV:  cpu time    0.1489: real time    0.1489
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0197: real time    0.0197
    MIXING:  cpu time    0.0018: real time    0.0018
    --------------------------------------------
      LOOP:  cpu time    0.2179: real time    0.2179

 eigenvalue-minimisations  :   226
 total energy-change (2. order) :-0.4616595E-03  (-0.8361957E-04)
 number of electron      31.9999995 magnetization 
 augmentation part        0.9417436 magnetization 

 Broyden mixing:
  rms(total) = 0.40252E-02    rms(broyden)= 0.40246E-02
  rms(prec ) = 0.81830E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6727
  2.5415  2.3874  0.9970  1.2188  1.2188

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.42613264
  Ewald energy   TEWEN  =     -1429.20308746
  -Hartree energ DENC   =      -198.48017512
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.54442476
  PAW double counting   =      3443.03645784    -3445.81551790
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -17.12818725
  atomic energy  EATOM  =      1342.81586498
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -69.80408752 eV

  energy without entropy =      -69.80408752  energy(sigma->0) =      -69.80408752


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




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


    POTLOK:  cpu time    0.0655: real time    0.0656
    SETDIJ:  cpu time    0.0053: real time    0.0053
     EDDAV:  cpu time    0.2831: real time    0.2832
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0345: real time    0.0345
    MIXING:  cpu time    0.0023: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time    0.3910: real time    0.3977

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.1035715E-04  (-0.2844179E-04)
 number of electron      31.9999995 magnetization 
 augmentation part        0.9426277 magnetization 

 Broyden mixing:
  rms(total) = 0.25682E-02    rms(broyden)= 0.25677E-02
  rms(prec ) = 0.51593E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7433
  2.7848  2.4224  2.1110  0.9532  1.0941  1.0941

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.42613264
  Ewald energy   TEWEN  =     -1429.20308746
  -Hartree energ DENC   =      -198.33961372
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.53379692
  PAW double counting   =      3439.61222376    -3442.38625314
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -17.26316185
  atomic energy  EATOM  =      1342.81586498
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -69.80409787 eV

  energy without entropy =      -69.80409787  energy(sigma->0) =      -69.80409787


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




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


    POTLOK:  cpu time    0.0770: real time    0.0771
    SETDIJ:  cpu time    0.0089: real time    0.0089
     EDDAV:  cpu time    0.2715: real time    0.2725
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0247: real time    0.0247
    MIXING:  cpu time    0.0018: real time    0.0018
    --------------------------------------------
      LOOP:  cpu time    0.3841: real time    0.3852

 eigenvalue-minimisations  :   224
 total energy-change (2. order) : 0.8535135E-05  (-0.4977898E-05)
 number of electron      31.9999995 magnetization 
 augmentation part        0.9422356 magnetization 

 Broyden mixing:
  rms(total) = 0.38743E-03    rms(broyden)= 0.38710E-03
  rms(prec ) = 0.41055E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6949
  2.8583  2.5440  2.1429  0.9498  1.1647  1.1024  1.1024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.42613264
  Ewald energy   TEWEN  =     -1429.20308746
  -Hartree energ DENC   =      -198.40488637
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.53878135
  PAW double counting   =      3436.84990025    -3439.62484329
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -17.20195143
  atomic energy  EATOM  =      1342.81586498
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -69.80408934 eV

  energy without entropy =      -69.80408934  energy(sigma->0) =      -69.80408934


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




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


    POTLOK:  cpu time    0.0553: real time    0.0553
    SETDIJ:  cpu time    0.0055: real time    0.0055
     EDDAV:  cpu time    0.1255: real time    0.1257
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1864: real time    0.1867

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.3094431E-06  (-0.8233581E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.9422356 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.42613264
  Ewald energy   TEWEN  =     -1429.20308746
  -Hartree energ DENC   =      -198.40368574
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.53867204
  PAW double counting   =      3436.37467345    -3439.14951022
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -17.20314933
  atomic energy  EATOM  =      1342.81586498
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -69.80408965 eV

  energy without entropy =      -69.80408965  energy(sigma->0) =      -69.80408965


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




 average (electrostatic) potential at core
  the test charge radii are     0.7672  0.7089
  (the norm of the test charge is              1.0000)
       1 -24.5999       2 -24.5999       3 -24.5999       4 -24.5999       5 -60.5007
       6 -60.5007       7 -60.5007       8 -60.5007
 
 
 
 E-fermi :   7.4147     XC(G=0): -12.7770     alpha+bet :-16.6022

 Fermi energy:         7.4146879453

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -12.4599      2.00000
      2      -7.6540      2.00000
      3      -7.6540      2.00000
      4      -7.6540      2.00000
      5      -0.9421      2.00000
      6      -0.9421      2.00000
      7      -0.9421      2.00000
      8       1.6115      2.00000
      9       1.6115      2.00000
     10       1.6115      2.00000
     11       2.7642      2.00000
     12       2.7642      2.00000
     13       2.7642      2.00000
     14       5.4269      2.00000
     15       6.9148      2.00000
     16       6.9148      2.00000
     17      12.8653      0.00000
     18      12.8653      0.00000
     19      12.8653      0.00000
     20      16.4114      0.00000
     21      16.6330      0.00000
     22      16.6330      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.4824      2.00000
      2      -9.6721      2.00000
      3      -7.3899      2.00000
      4      -7.3899      2.00000
      5      -1.0694      2.00000
      6      -1.0694      2.00000
      7       0.7658      2.00000
      8       0.7658      2.00000
      9       0.9478      2.00000
     10       2.4588      2.00000
     11       2.4588      2.00000
     12       3.0992      2.00000
     13       3.4299      2.00000
     14       3.6917      2.00000
     15       5.3219      2.00000
     16       5.8587      2.00000
     17      14.0916      0.00000
     18      15.5764      0.00000
     19      15.5815      0.00000
     20      15.5815      0.00000
     21      18.3813      0.00000
     22      18.6210      0.00000

 k-point     3 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.5627      2.00000
      2      -8.9385      2.00000
      3      -8.9385      2.00000
      4      -7.9108      2.00000
      5      -1.8225      2.00000
      6      -0.8740      2.00000
      7      -0.8740      2.00000
      8       0.7744      2.00000
      9       1.3506      2.00000
     10       2.5748      2.00000
     11       2.5748      2.00000
     12       4.1541      2.00000
     13       4.2422      2.00000
     14       4.3698      2.00000
     15       4.3698      2.00000
     16       6.1106      2.00000
     17      15.7155      0.00000
     18      16.6350      0.00000
     19      16.6350      0.00000
     20      17.7574      0.00000
     21      17.8796      0.00000
     22      18.1763      0.00000

 k-point     4 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.7601      2.00000
      2      -8.5667      2.00000
      3      -8.5667      2.00000
      4      -8.5667      2.00000
      5      -2.7627      2.00000
      6      -2.7627      2.00000
      7      -2.7627      2.00000
      8      -1.5739      2.00000
      9       4.2807      2.00000
     10       4.2807      2.00000
     11       4.2807      2.00000
     12       4.7968      2.00000
     13       4.7968      2.00000
     14       4.7968      2.00000
     15       5.5830      2.00000
     16       5.5830      2.00000
     17      16.7276      0.00000
     18      16.7276      0.00000
     19      16.7276      0.00000
     20      17.1886      0.00000
     21      17.9405      0.00000
     22      17.9405      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
  6.097   9.258  -0.000  -0.000   0.000  -0.000  -0.000   0.000
  9.258  14.050  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -2.015   0.000   0.000  -3.384   0.000   0.000
 -0.000  -0.000   0.000  -2.015  -0.000   0.000  -3.384  -0.000
  0.000   0.000   0.000  -0.000  -2.015   0.000  -0.000  -3.384
 -0.000  -0.000  -3.384   0.000   0.000  -5.479   0.000   0.000
 -0.000  -0.000   0.000  -3.384  -0.000   0.000  -5.479  -0.000
  0.000   0.000   0.000  -0.000  -3.384   0.000  -0.000  -5.479
 total augmentation occupancy for first ion, spin component:           1
  3.771  -1.092   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -1.092   0.347   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   3.552  -0.000  -0.000  -1.030  -0.000  -0.000
 -0.000   0.000   0.000   3.552  -0.000   0.000  -1.030  -0.000
  0.000  -0.000   0.000   0.000   3.552  -0.000  -0.000  -1.030
 -0.000  -0.000  -1.030   0.000  -0.000   0.312  -0.000   0.000
  0.000  -0.000  -0.000  -1.030  -0.000  -0.000   0.312  -0.000
 -0.000  -0.000   0.000  -0.000  -1.030  -0.000  -0.000   0.312


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


    CHARGE:  cpu time    0.0182: real time    0.0182
    FORLOC:  cpu time    0.0051: real time    0.0051
    FORNL :  cpu time    0.0336: real time    0.0336
    STRESS:  cpu time    0.1257: real time    0.1281
    FORCOR:  cpu time    0.0765: real time    0.0765
    FORHAR:  cpu time    0.0230: real time    0.0230
    MIXING:  cpu time    0.0017: real time    0.0017
    OFIELD:  cpu time    0.0001: real time    0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   119.42613   119.42613   119.42613
  Ewald    -476.40178  -476.40178  -476.40178     0.00000    -0.00000    -0.00000
  Hartree    66.13558    66.13558    66.13558    -0.00000    -0.00000    -0.00000
  E(xc)    -128.43553  -128.43553  -128.43553    -0.00000     0.00000    -0.00000
  Local     -63.64725   -63.64725   -63.64725    -0.00000    -0.00000    -0.00000
  n-local   -59.58944   -60.91687   -61.22396     0.64111     0.72672     0.58961
  augment     4.42905     4.42905     4.42905    -0.00000     0.00000    -0.00000
  Kinetic   526.96772   543.15735   546.90918    -5.33558    -5.87945    -4.96320
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05914    -0.05914    -0.05914     0.00000    -0.00000     0.00000
  in kB      -1.98737    -1.98737    -1.98737     0.00000    -0.00000     0.00000
  external pressure =       -1.99 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :       47.67
      direct lattice vectors                 reciprocal lattice vectors
     3.626002000  0.000000000  0.000000000     0.275785838  0.000000000  0.000000000
     0.000000000  3.626002000  0.000000000     0.000000000  0.275785838  0.000000000
     0.000000000  0.000000000  3.626002000     0.000000000  0.000000000  0.275785838

  length of vectors
     3.626002000  3.626002000  3.626002000     0.275785838  0.275785838  0.275785838


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.603E-14 0.353E-13 0.213E-13   0.000E+00 -.711E-14 -.711E-14   0.567E-16 0.439E-16 0.344E-16   0.206E-15 0.360E-14 -.384E-14
   0.612E-14 0.371E-13 0.848E-14   0.000E+00 -.711E-14 -.711E-14   -.570E-16 0.432E-16 -.238E-16   0.309E-15 0.326E-15 0.101E-14
   -.191E-13 -.103E-12 0.178E-12   0.000E+00 -.711E-14 -.711E-14   0.218E-16 0.150E-16 -.760E-17   -.913E-15 0.314E-14 0.851E-15
   -.144E-13 0.118E-13 -.563E-13   0.000E+00 -.711E-14 -.711E-14   -.642E-16 0.297E-16 0.316E-16   -.743E-15 0.802E-15 -.374E-14
   0.820E-13 0.360E-12 0.324E-12   -.556E-14 0.482E-14 0.900E-14   -.392E-16 -.117E-16 -.109E-16   0.225E-13 -.175E-14 0.786E-14
   0.817E-13 0.159E-12 0.315E-12   -.559E-14 0.787E-14 0.560E-14   -.362E-16 0.283E-17 -.237E-17   0.242E-13 0.558E-14 0.150E-15
   0.155E-12 -.106E-11 0.560E-12   0.578E-14 0.637E-14 0.549E-14   -.429E-16 -.180E-16 0.196E-17   0.159E-13 -.187E-14 -.969E-15
   0.152E-12 -.234E-11 -.729E-12   0.575E-14 0.942E-14 0.925E-14   -.528E-17 0.294E-17 -.223E-16   0.140E-13 0.536E-14 0.826E-14
 -----------------------------------------------------------------------------------------------
   0.449E-12 -.290E-11 0.621E-12   0.399E-15 0.514E-16 0.918E-15   -.166E-15 0.108E-15 0.101E-17   0.755E-13 0.152E-13 0.960E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.45325      0.45325      0.45325         0.000000     -0.000000     -0.000000
      0.45325      2.26625      2.26625         0.000000     -0.000000     -0.000000
      2.26625      0.45325      2.26625         0.000000     -0.000000     -0.000000
      2.26625      2.26625      0.45325         0.000000     -0.000000     -0.000000
      1.35975      1.35975      3.17275         0.000000     -0.000000      0.000000
      1.35975      3.17275      1.35975        -0.000000      0.000000      0.000000
      3.17275      1.35975      1.35975         0.000000     -0.000000     -0.000000
      3.17275      3.17275      3.17275        -0.000000      0.000000     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -69.80408965 eV

  energy  without entropy=      -69.80408965  energy(sigma->0) =      -69.80408965
  enthalpy is  TOTEN    =       -69.80405989 eV   P V=        0.00002976



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


    POTLOK:  cpu time    0.0817: real time    0.0817


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




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


    WAVPRE:  cpu time    0.0194: real time    0.0194
    FEWALD:  cpu time    0.0003: real time    0.0003
    GENKIN:  cpu time    0.0019: real time    0.0019
    ORTHCH:  cpu time    0.0075: real time    0.0076
     LOOP+:  cpu time    3.9886: real time    4.0040


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


    POTLOK:  cpu time    0.0757: real time    0.0757
    SETDIJ:  cpu time    0.0084: real time    0.0084
     EDDAV:  cpu time    0.2702: real time    0.2704
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0305: real time    0.0305
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    0.3865: real time    0.3867

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.1330204E-04  (-0.8360368E-05)
 number of electron      31.9999995 magnetization 
 augmentation part        0.9422099 magnetization 

 Broyden mixing:
  rms(total) = 0.11571E-02    rms(broyden)= 0.11561E-02
  rms(prec ) = 0.24855E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.45170231
  Ewald energy   TEWEN  =     -1429.30507977
  -Hartree energ DENC   =      -198.41858054
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.54673030
  PAW double counting   =      3436.43116793    -3439.20597833
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -17.11992951
  atomic energy  EATOM  =      1342.81586498
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -69.80410264 eV

  energy without entropy =      -69.80410264  energy(sigma->0) =      -69.80410264


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




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


    POTLOK:  cpu time    0.0725: real time    0.0726
    SETDIJ:  cpu time    0.0067: real time    0.0067
     EDDAV:  cpu time    0.1323: real time    0.1323
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0158: real time    0.0158
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time    0.2291: real time    0.2292

 eigenvalue-minimisations  :   206
 total energy-change (2. order) : 0.2350075E-05  (-0.7063142E-06)
 number of electron      31.9999995 magnetization 
 augmentation part        0.9423487 magnetization 

 Broyden mixing:
  rms(total) = 0.38561E-03    rms(broyden)= 0.38558E-03
  rms(prec ) = 0.68412E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3616
  1.3616

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.45170231
  Ewald energy   TEWEN  =     -1429.30507977
  -Hartree energ DENC   =      -198.39222930
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.54472900
  PAW double counting   =      3436.89113648    -3439.66600234
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -17.14422164
  atomic energy  EATOM  =      1342.81586498
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -69.80410029 eV

  energy without entropy =      -69.80410029  energy(sigma->0) =      -69.80410029


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




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


    POTLOK:  cpu time    0.0379: real time    0.0379
    SETDIJ:  cpu time    0.0047: real time    0.0047
     EDDAV:  cpu time    0.1535: real time    0.1536
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.1963: real time    0.1964

 eigenvalue-minimisations  :   124
 total energy-change (2. order) : 0.5352103E-07  (-0.6680187E-07)
 number of electron      31.9999995 magnetization 
 augmentation part        0.9423487 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.45170231
  Ewald energy   TEWEN  =     -1429.30507977
  -Hartree energ DENC   =      -198.38429005
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.54415209
  PAW double counting   =      3437.29391855    -3440.06902104
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -17.15134731
  atomic energy  EATOM  =      1342.81586498
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -69.80410024 eV

  energy without entropy =      -69.80410024  energy(sigma->0) =      -69.80410024


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




 average (electrostatic) potential at core
  the test charge radii are     0.7672  0.7089
  (the norm of the test charge is              1.0000)
       1 -24.5966       2 -24.5966       3 -24.5966       4 -24.5966       5 -60.4981
       6 -60.4981       7 -60.4981       8 -60.4981
 
 
 
 E-fermi :   7.4173     XC(G=0): -12.7780     alpha+bet :-16.6058

 Fermi energy:         7.4172573341

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -12.4596      2.00000
      2      -7.6526      2.00000
      3      -7.6526      2.00000
      4      -7.6526      2.00000
      5      -0.9406      2.00000
      6      -0.9406      2.00000
      7      -0.9406      2.00000
      8       1.6129      2.00000
      9       1.6129      2.00000
     10       1.6129      2.00000
     11       2.7659      2.00000
     12       2.7659      2.00000
     13       2.7659      2.00000
     14       5.4293      2.00000
     15       6.9174      2.00000
     16       6.9174      2.00000
     17      12.8684      0.00000
     18      12.8684      0.00000
     19      12.8684      0.00000
     20      16.4157      0.00000
     21      16.6368      0.00000
     22      16.6368      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.4818      2.00000
      2      -9.6712      2.00000
      3      -7.3883      2.00000
      4      -7.3883      2.00000
      5      -1.0681      2.00000
      6      -1.0681      2.00000
      7       0.7672      2.00000
      8       0.7672      2.00000
      9       0.9496      2.00000
     10       2.4604      2.00000
     11       2.4604      2.00000
     12       3.1013      2.00000
     13       3.4319      2.00000
     14       3.6936      2.00000
     15       5.3242      2.00000
     16       5.8612      2.00000
     17      14.0951      0.00000
     18      15.5802      0.00000
     19      15.5850      0.00000
     20      15.5850      0.00000
     21      18.3861      0.00000
     22      18.6248      0.00000

 k-point     3 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.5620      2.00000
      2      -8.9374      2.00000
      3      -8.9374      2.00000
      4      -7.9093      2.00000
      5      -1.8215      2.00000
      6      -0.8726      2.00000
      7      -0.8726      2.00000
      8       0.7760      2.00000
      9       1.3523      2.00000
     10       2.5767      2.00000
     11       2.5767      2.00000
     12       4.1561      2.00000
     13       4.2442      2.00000
     14       4.3718      2.00000
     15       4.3718      2.00000
     16       6.1130      2.00000
     17      15.7191      0.00000
     18      16.6388      0.00000
     19      16.6388      0.00000
     20      17.7624      0.00000
     21      17.8837      0.00000
     22      18.1805      0.00000

 k-point     4 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.7592      2.00000
      2      -8.5654      2.00000
      3      -8.5654      2.00000
      4      -8.5654      2.00000
      5      -2.7618      2.00000
      6      -2.7618      2.00000
      7      -2.7618      2.00000
      8      -1.5727      2.00000
      9       4.2829      2.00000
     10       4.2829      2.00000
     11       4.2829      2.00000
     12       4.7989      2.00000
     13       4.7989      2.00000
     14       4.7989      2.00000
     15       5.5854      2.00000
     16       5.5854      2.00000
     17      16.7315      0.00000
     18      16.7315      0.00000
     19      16.7315      0.00000
     20      17.1940      0.00000
     21      17.9444      0.00000
     22      17.9444      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
  6.096   9.257  -0.000  -0.000   0.000  -0.000  -0.000   0.000
  9.257  14.050  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -2.015   0.000   0.000  -3.384   0.000   0.000
 -0.000  -0.000   0.000  -2.015  -0.000   0.000  -3.384  -0.000
  0.000   0.000   0.000  -0.000  -2.015   0.000  -0.000  -3.384
 -0.000  -0.000  -3.384   0.000   0.000  -5.478   0.000   0.000
 -0.000  -0.000   0.000  -3.384  -0.000   0.000  -5.478  -0.000
  0.000   0.000   0.000  -0.000  -3.384   0.000  -0.000  -5.478
 total augmentation occupancy for first ion, spin component:           1
  3.772  -1.093  -0.000   0.000  -0.000   0.000   0.000  -0.000
 -1.093   0.347  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000   3.553  -0.000   0.000  -1.031   0.000   0.000
  0.000   0.000   0.000   3.553   0.000   0.000  -1.031  -0.000
  0.000   0.000  -0.000  -0.000   3.553  -0.000  -0.000  -1.031
 -0.000  -0.000  -1.031  -0.000   0.000   0.312  -0.000  -0.000
 -0.000   0.000   0.000  -1.031  -0.000  -0.000   0.312   0.000
  0.000   0.000  -0.000   0.000  -1.031  -0.000   0.000   0.312


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


    CHARGE:  cpu time    0.0234: real time    0.0234
    FORLOC:  cpu time    0.0045: real time    0.0045
    FORNL :  cpu time    0.0302: real time    0.0302
    STRESS:  cpu time    0.1019: real time    0.1019
    FORCOR:  cpu time    0.0444: real time    0.0444
    FORHAR:  cpu time    0.0115: real time    0.0115
    MIXING:  cpu time    0.0013: real time    0.0013
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   119.45170   119.45170   119.45170
  Ewald    -476.43578  -476.43578  -476.43578     0.00000    -0.00000    -0.00000
  Hartree    66.12777    66.12777    66.12777    -0.00000    -0.00000    -0.00000
  E(xc)    -128.44129  -128.44129  -128.44129    -0.00000     0.00000     0.00000
  Local     -63.62884   -63.62884   -63.62884    -0.00000     0.00000    -0.00000
  n-local   -59.59715   -60.92468   -61.23253     0.64096     0.72653     0.58945
  augment     4.42897     4.42897     4.42897    -0.00000     0.00000    -0.00000
  Kinetic   526.99874   543.19069   546.94504    -5.33587    -5.87968    -4.96342
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.03742    -0.03742    -0.03742     0.00000     0.00000     0.00000
  in kB      -1.25797    -1.25797    -1.25797     0.00000     0.00000     0.00000
  external pressure =       -1.26 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :       47.66
      direct lattice vectors                 reciprocal lattice vectors
     3.625743256  0.000000000  0.000000000     0.275805519  0.000000000  0.000000000
     0.000000000  3.625743256  0.000000000    -0.000000000  0.275805519  0.000000000
     0.000000000 -0.000000000  3.625743256    -0.000000000 -0.000000000  0.275805519

  length of vectors
     3.625743256  3.625743256  3.625743256     0.275805519  0.275805519  0.275805519


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.206E-13 0.498E-13 -.380E-15   0.000E+00 0.000E+00 0.142E-13   -.400E-16 -.124E-16 0.476E-17   -.103E-14 -.188E-14 0.318E-14
   0.212E-13 0.432E-13 -.657E-14   0.000E+00 0.000E+00 0.142E-13   -.222E-16 0.400E-17 -.632E-16   -.161E-14 0.123E-14 -.363E-14
   -.120E-13 -.914E-13 0.160E-12   0.000E+00 0.000E+00 0.142E-13   0.230E-16 0.162E-16 -.500E-16   -.433E-14 -.195E-14 -.389E-14
   -.172E-13 0.117E-13 -.748E-13   0.000E+00 0.000E+00 0.142E-13   -.634E-16 0.343E-17 -.211E-16   -.387E-14 0.637E-15 0.274E-14
   0.874E-13 0.352E-12 0.293E-12   -.301E-14 -.294E-14 -.141E-13   -.179E-16 0.252E-17 -.345E-16   0.704E-14 -.524E-14 0.272E-13
   0.908E-13 0.152E-12 0.273E-12   -.316E-14 0.298E-14 -.159E-13   0.169E-16 0.166E-17 -.347E-16   0.527E-14 0.534E-14 0.205E-13
   0.166E-12 -.106E-11 0.525E-12   0.362E-14 -.309E-14 -.160E-13   -.497E-16 0.237E-16 -.284E-16   0.170E-13 -.501E-14 0.193E-13
   0.145E-12 -.233E-11 -.759E-12   0.346E-14 0.283E-14 -.107E-13   0.476E-16 0.158E-16 -.284E-16   0.174E-13 0.222E-14 0.255E-13
 -----------------------------------------------------------------------------------------------
   0.502E-12 -.286E-11 0.411E-12   0.910E-15 -.220E-15 0.833E-16   -.106E-15 0.549E-16 -.256E-15   0.358E-13 -.466E-14 0.910E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.45322      0.45322      0.45322        -0.000000      0.000000     -0.000000
      0.45322      2.26609      2.26609        -0.000000      0.000000     -0.000000
      2.26609      0.45322      2.26609        -0.000000      0.000000     -0.000000
      2.26609      2.26609      0.45322        -0.000000      0.000000     -0.000000
      1.35965      1.35965      3.17253         0.000000     -0.000000      0.000000
      1.35965      3.17253      1.35965         0.000000     -0.000000      0.000000
      3.17253      1.35965      1.35965        -0.000000      0.000000      0.000000
      3.17253      3.17253      3.17253        -0.000000      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -69.80410024 eV

  energy  without entropy=      -69.80410024  energy(sigma->0) =      -69.80410024
  enthalpy is  TOTEN    =       -69.80407049 eV   P V=        0.00002975

 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy = 0.1059537E-04-0.106E-04
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  = 0.1019923E+00-0.102E+00


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


    POTLOK:  cpu time    0.0433: real time    0.0433


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


 Steepest descent step on ions:
 trial-energy change:   -0.000011  1 .order   -0.000010   -0.000013   -0.000008
  (g-gl).g = 0.127E-04      g.g   = 0.127E-04  gl.gl    = 0.000E+00
 g(Force)  = 0.165E-58   g(Stress)= 0.127E-04 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   2.72501  (harmonic =   2.72501) maximal distance =0.00000000
 next E    =   -69.804077   (d E  =  -0.00002)


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


    WAVPRE:  cpu time    0.0141: real time    0.0141
    FEWALD:  cpu time    0.0002: real time    0.0002
    GENKIN:  cpu time    0.0014: real time    0.0014
    ORTHCH:  cpu time    0.0052: real time    0.0052
     LOOP+:  cpu time    1.1049: real time    1.1053


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


    POTLOK:  cpu time    0.0355: real time    0.0355
    SETDIJ:  cpu time    0.0044: real time    0.0044
     EDDAV:  cpu time    0.1272: real time    0.1272
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0155: real time    0.0155
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.1841: real time    0.1841

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.1437598E-04  (-0.2450189E-04)
 number of electron      31.9999995 magnetization 
 augmentation part        0.9423043 magnetization 

 Broyden mixing:
  rms(total) = 0.20551E-02    rms(broyden)= 0.20536E-02
  rms(prec ) = 0.44437E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.49582736
  Ewald energy   TEWEN  =     -1429.48105160
  -Hartree energ DENC   =      -198.40807836
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.55790274
  PAW double counting   =      3437.49549955    -3440.27081114
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -17.00926821
  atomic energy  EATOM  =      1342.81586498
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -69.80411467 eV

  energy without entropy =      -69.80411467  energy(sigma->0) =      -69.80411467


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




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


    POTLOK:  cpu time    0.0395: real time    0.0395
    SETDIJ:  cpu time    0.0046: real time    0.0046
     EDDAV:  cpu time    0.1218: real time    0.1218
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0165: real time    0.0165
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    0.1841: real time    0.1841

 eigenvalue-minimisations  :   206
 total energy-change (2. order) : 0.7787575E-05  (-0.2242690E-05)
 number of electron      31.9999995 magnetization 
 augmentation part        0.9425547 magnetization 

 Broyden mixing:
  rms(total) = 0.66471E-03    rms(broyden)= 0.66465E-03
  rms(prec ) = 0.12116E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3524
  1.3524

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.49582736
  Ewald energy   TEWEN  =     -1429.48105160
  -Hartree energ DENC   =      -198.36105178
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.55433703
  PAW double counting   =      3438.29876922    -3441.07415788
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -17.05264421
  atomic energy  EATOM  =      1342.81586498
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -69.80410688 eV

  energy without entropy =      -69.80410688  energy(sigma->0) =      -69.80410688


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




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


    POTLOK:  cpu time    0.0405: real time    0.0405
    SETDIJ:  cpu time    0.0047: real time    0.0047
     EDDAV:  cpu time    0.1103: real time    0.1103
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1557: real time    0.1557

 eigenvalue-minimisations  :   154
 total energy-change (2. order) : 0.3172786E-06  (-0.2085670E-06)
 number of electron      31.9999995 magnetization 
 augmentation part        0.9425547 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.49582736
  Ewald energy   TEWEN  =     -1429.48105160
  -Hartree energ DENC   =      -198.34710695
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       115.55332903
  PAW double counting   =      3438.99821180    -3441.77400719
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -17.06517399
  atomic energy  EATOM  =      1342.81586498
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -69.80410656 eV

  energy without entropy =      -69.80410656  energy(sigma->0) =      -69.80410656


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




 average (electrostatic) potential at core
  the test charge radii are     0.7672  0.7089
  (the norm of the test charge is              1.0000)
       1 -24.5913       2 -24.5913       3 -24.5913       4 -24.5913       5 -60.4937
       6 -60.4937       7 -60.4937       8 -60.4937
 
 
 
 E-fermi :   7.4221     XC(G=0): -12.7798     alpha+bet :-16.6119

 Fermi energy:         7.4220547097

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -12.4591      2.00000
      2      -7.6502      2.00000
      3      -7.6502      2.00000
      4      -7.6502      2.00000
      5      -0.9381      2.00000
      6      -0.9381      2.00000
      7      -0.9381      2.00000
      8       1.6154      2.00000
      9       1.6154      2.00000
     10       1.6154      2.00000
     11       2.7688      2.00000
     12       2.7688      2.00000
     13       2.7688      2.00000
     14       5.4334      2.00000
     15       6.9218      2.00000
     16       6.9218      2.00000
     17      12.8738      0.00000
     18      12.8738      0.00000
     19      12.8738      0.00000
     20      16.4231      0.00000
     21      16.6434      0.00000
     22      16.6434      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.4810      2.00000
      2      -9.6698      2.00000
      3      -7.3857      2.00000
      4      -7.3857      2.00000
      5      -1.0661      2.00000
      6      -1.0661      2.00000
      7       0.7697      2.00000
      8       0.7697      2.00000
      9       0.9527      2.00000
     10       2.4631      2.00000
     11       2.4631      2.00000
     12       3.1048      2.00000
     13       3.4352      2.00000
     14       3.6967      2.00000
     15       5.3279      2.00000
     16       5.8654      2.00000
     17      14.1010      0.00000
     18      15.5868      0.00000
     19      15.5910      0.00000
     20      15.5910      0.00000
     21      18.3945      0.00000
     22      18.6320      0.00000

 k-point     3 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.5608      2.00000
      2      -8.9356      2.00000
      3      -8.9356      2.00000
      4      -7.9069      2.00000
      5      -1.8198      2.00000
      6      -0.8704      2.00000
      7      -0.8704      2.00000
      8       0.7788      2.00000
      9       1.3550      2.00000
     10       2.5797      2.00000
     11       2.5797      2.00000
     12       4.1596      2.00000
     13       4.2476      2.00000
     14       4.3753      2.00000
     15       4.3753      2.00000
     16       6.1171      2.00000
     17      15.7252      0.00000
     18      16.6452      0.00000
     19      16.6452      0.00000
     20      17.7708      0.00000
     21      17.8906      0.00000
     22      18.1877      0.00000

 k-point     4 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.7577      2.00000
      2      -8.5633      2.00000
      3      -8.5633      2.00000
      4      -8.5633      2.00000
      5      -2.7604      2.00000
      6      -2.7604      2.00000
      7      -2.7604      2.00000
      8      -1.5708      2.00000
      9       4.2865      2.00000
     10       4.2865      2.00000
     11       4.2865      2.00000
     12       4.8025      2.00000
     13       4.8025      2.00000
     14       4.8025      2.00000
     15       5.5893      2.00000
     16       5.5893      2.00000
     17      16.7382      0.00000
     18      16.7382      0.00000
     19      16.7382      0.00000
     20      17.2031      0.00000
     21      17.9512      0.00000
     22      17.9512      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
  6.096   9.257  -0.000  -0.000   0.000  -0.000  -0.000   0.000
  9.257  14.049  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -2.015   0.000   0.000  -3.383   0.000   0.000
 -0.000  -0.000   0.000  -2.015  -0.000   0.000  -3.383  -0.000
  0.000   0.000   0.000  -0.000  -2.015   0.000  -0.000  -3.383
 -0.000  -0.000  -3.383   0.000   0.000  -5.478   0.000   0.000
 -0.000  -0.000   0.000  -3.383  -0.000   0.000  -5.478  -0.000
  0.000   0.000   0.000  -0.000  -3.383   0.000  -0.000  -5.478
 total augmentation occupancy for first ion, spin component:           1
  3.774  -1.094  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -1.094   0.347   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   3.555   0.000   0.000  -1.031  -0.000  -0.000
  0.000   0.000   0.000   3.555  -0.000  -0.000  -1.031   0.000
  0.000   0.000   0.000  -0.000   3.555  -0.000   0.000  -1.031
  0.000  -0.000  -1.031  -0.000   0.000   0.312  -0.000  -0.000
 -0.000   0.000   0.000  -1.031  -0.000  -0.000   0.312  -0.000
  0.000   0.000   0.000  -0.000  -1.031  -0.000  -0.000   0.312


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


    CHARGE:  cpu time    0.0166: real time    0.0166
    FORLOC:  cpu time    0.0049: real time    0.0049
    FORNL :  cpu time    0.0327: real time    0.0327
    STRESS:  cpu time    0.1095: real time    0.1095
    FORCOR:  cpu time    0.0463: real time    0.0463
    FORHAR:  cpu time    0.0125: real time    0.0125
    MIXING:  cpu time    0.0012: real time    0.0012
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   119.49583   119.49583   119.49583
  Ewald    -476.49444  -476.49444  -476.49444    -0.00000    -0.00000    -0.00000
  Hartree    66.11512    66.11512    66.11512    -0.00000    -0.00000    -0.00000
  E(xc)    -128.45075  -128.45075  -128.45075    -0.00000     0.00000     0.00000
  Local     -63.59646   -63.59646   -63.59646    -0.00000    -0.00000    -0.00000
  n-local   -59.61121   -60.93894   -61.24804     0.64067     0.72620     0.58915
  augment     4.42895     4.42895     4.42895     0.00000    -0.00000     0.00000
  Kinetic   527.05418   543.25001   547.00863    -5.33617    -5.87991    -4.96357
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.00312     0.00312     0.00312    -0.00000     0.00000    -0.00000
  in kB       0.10504     0.10504     0.10504    -0.00000     0.00000    -0.00000
  external pressure =        0.10 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :       47.65
      direct lattice vectors                 reciprocal lattice vectors
     3.625296920  0.000000000  0.000000000     0.275839475  0.000000000  0.000000000
     0.000000000  3.625296920  0.000000000    -0.000000000  0.275839475  0.000000000
     0.000000000 -0.000000000  3.625296920    -0.000000000 -0.000000000  0.275839475

  length of vectors
     3.625296920  3.625296920  3.625296920     0.275839475  0.275839475  0.275839475


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.893E-14 0.436E-13 0.275E-14   -.711E-14 -.711E-14 0.000E+00   -.209E-16 0.214E-16 -.605E-16   0.370E-14 0.253E-15 0.674E-14
   0.219E-13 0.400E-13 0.609E-14   -.711E-14 -.711E-14 0.000E+00   0.285E-16 0.390E-16 0.386E-16   0.384E-14 -.356E-14 -.185E-14
   -.118E-13 -.913E-13 0.157E-12   -.711E-14 -.711E-14 0.000E+00   0.418E-16 -.631E-17 0.227E-16   -.629E-14 0.443E-15 -.248E-14
   -.116E-14 0.815E-14 -.803E-13   -.711E-14 -.711E-14 0.000E+00   0.680E-17 0.976E-17 0.373E-16   -.566E-14 -.331E-14 0.629E-14
   0.700E-13 0.355E-12 0.326E-12   0.665E-14 0.448E-14 0.142E-14   0.382E-16 -.377E-16 0.132E-16   -.131E-13 0.910E-15 -.527E-14
   0.727E-13 0.161E-12 0.318E-12   0.634E-14 0.894E-14 -.156E-14   0.121E-16 -.371E-16 -.129E-17   -.121E-13 0.805E-14 -.196E-13
   0.165E-12 -.106E-11 0.564E-12   0.817E-14 0.544E-14 -.161E-14   0.372E-17 -.372E-16 0.232E-18   0.215E-13 -.128E-15 -.200E-13
   0.145E-12 -.233E-11 -.726E-12   0.787E-14 0.990E-14 0.258E-14   0.260E-16 -.377E-16 0.195E-16   0.221E-13 0.559E-14 -.275E-14
 -----------------------------------------------------------------------------------------------
   0.470E-12 -.287E-11 0.568E-12   0.605E-15 0.339E-15 0.826E-15   0.136E-15 -.858E-16 0.698E-16   0.140E-13 0.825E-14 -.389E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.45316      0.45316      0.45316         0.000000     -0.000000      0.000000
      0.45316      2.26581      2.26581         0.000000     -0.000000      0.000000
      2.26581      0.45316      2.26581         0.000000     -0.000000      0.000000
      2.26581      2.26581      0.45316         0.000000     -0.000000      0.000000
      1.35949      1.35949      3.17213        -0.000000     -0.000000     -0.000000
      1.35949      3.17213      1.35949        -0.000000      0.000000     -0.000000
      3.17213      1.35949      1.35949        -0.000000      0.000000     -0.000000
      3.17213      3.17213      3.17213         0.000000      0.000000     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -69.80410656 eV

  energy  without entropy=      -69.80410656  energy(sigma->0) =      -69.80410656
  enthalpy is  TOTEN    =       -69.80407682 eV   P V=        0.00002974

 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy = 0.6335633E-05-0.634E-05
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  = 0.1759718E+00-0.176E+00


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


    POTLOK:  cpu time    0.0489: real time    0.0489


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




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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time    0.8048: real time    0.8048
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    40788. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        784. kBytes
   fftplans  :       3139. kBytes
   grid      :       5933. kBytes
   one-center:         24. kBytes
   wavefun   :        908. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        6.426
                            User time (sec):        5.992
                          System time (sec):        0.434
                         Elapsed time (sec):        6.875
  
                   Maximum memory used (kb):      123104.
                   Average memory used (kb):          N/A
  
                          Minor page faults:        33326
                          Major page faults:           34
                 Voluntary context switches:          613
