 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Jun 16 2026 17:25:11) complex           
 executed on         ArrheniusCPU date 2026.10.09  10:44:18
 running on    8 total cores
 distrk:  each k-point on    8 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   1 cores,    8 groups


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


 INCAR:
 POTCAR:    PAW_PBE Fe 06Sep2000                  

 ----------------------------------------------------------------------------- 
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|      For optimal performance we recommend to set                            |
|        NCORE= 4 - approx SQRT( number of cores)                             |
|      NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE).     |
|      This setting can  greatly improve the performance of VASP for DFT.     |
|      The default,   NCORE=1            might be grossly inefficient         |
|      on modern multi-core architectures or massively parallel machines.     |
|      Do your own testing !!!!                                               |
|      Unfortunately you need to use the default for GW and RPA calculations. |
|      (for HF NCORE is supported but not extensively tested yet)             |
|                                                                             |
 ----------------------------------------------------------------------------- 

 POTCAR:    PAW_PBE Fe 06Sep2000                  
   VRHFIN =Fe:  d7 s1                                                           
   LEXCH  = PE                                                                  
   EATOM  =   594.3153 eV,   43.6809 Ry                                         
                                                                                
   TITEL  = PAW_PBE Fe 06Sep2000                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   55.847; ZVAL   =    8.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.460; RWIGS  =    1.302    wigner-seitz radius (au A)           
   ENMAX  =  267.882; ENMIN  =  200.911 eV                                      
   RCLOC  =    1.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  511.368                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.356    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.442    radius for radial grids                                 
   RDEPT  =    1.890    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -6993.8440   2.0000                                         
     2  0  0.50      -814.6047   2.0000                                         
     2  1  1.50      -693.3689   6.0000                                         
     3  0  0.50       -89.4732   2.0000                                         
     3  1  1.50       -55.6373   6.0000                                         
     3  2  2.50        -3.8151   7.0000                                         
     4  0  0.50        -4.2551   1.0000                                         
     4  1  1.50        -3.4015   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2     -3.8151135     23  2.300                                             
     2     -5.1756961     23  2.300                                             
     0     -4.2550963     23  2.300                                             
     0      7.2035603     23  2.300                                             
     1     -2.7211652     23  2.300                                             
     1     18.4316424     23  2.300                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in

   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18

  PAW_PBE Fe 06Sep2000                  :
 energy of atom  1       EATOM= -594.3153
 kinetic energy error for atom=    0.0088 (will be added to EATOM!!)


 POSCAR: Fe2                                     
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000



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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.000-   2 2.49   2 2.49   2 2.49   2 2.49   2 2.87   2 2.87   2 2.87   2 2.87

   2  0.500  0.000  0.000-   1 2.49   1 2.49   1 2.49   1 2.49   1 2.87   1 2.87   1 2.87   1 2.87


  LATTYP: Found a base centered orthorhombic cell.
 ALAT       =     2.8700000000
 B/A-ratio  =     1.4142135624
 C/A-ratio  =     1.4142135624
  
  Lattice vectors:
  
 A1 = (  -1.4350000000,  -1.4350000000,   1.4350000000)
 A2 = (  -1.4350000000,   1.4350000000,  -1.4350000000)
 A3 = (  -0.0000000000,  -2.8700000000,  -2.8700000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a body centered cubic cell.
 ALAT       =     2.8700000000
  
  Lattice vectors:
  
 A1 = (  -1.4350000000,   1.4350000000,   1.4350000000)
 A2 = (   1.4350000000,  -1.4350000000,   1.4350000000)
 A3 = (   1.4350000000,   1.4350000000,  -1.4350000000)
 
   2 primitive cells build up your supercell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered orthorhombic supercell.


 Subroutine GETGRP returns: Found  8 space group operations
 (whereof  8 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry D_2h.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a body centered cubic cell.
 ALAT       =     2.8700000000
  
  Lattice vectors:
  
 A1 = (  -1.4350000000,   1.4350000000,   1.4350000000)
 A2 = (   1.4350000000,  -1.4350000000,   1.4350000000)
 A3 = (   1.4350000000,   1.4350000000,  -1.4350000000)
 
   2 primitive cells build up your supercell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 base centered orthorhombic supercell.


 Subroutine GETGRP returns: Found  8 space group operations
 (whereof  8 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry D_2h.


 Subroutine INISYM returns: Found  8 space group operations
 (whereof  8 operations are pure point group operations),
 and found     2 'primitive' translations



 KPOINTS: Automatic kpoint scheme                 

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2    -1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    3     1.000000   180.000000    -0.000000    -0.707107    -0.707107     0.000000     0.000000     0.000000
    4    -1.000000   180.000000    -0.000000    -0.707107    -0.707107     0.000000     0.000000     0.000000
    5     1.000000   180.000000    -0.000000     0.707107    -0.707107     0.000000     0.000000     0.000000
    6    -1.000000   180.000000    -0.000000     0.707107    -0.707107     0.000000     0.000000     0.000000
    7     1.000000   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    8    -1.000000   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     21 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.250000  0.000000  0.000000      2.000000
  0.500000  0.000000  0.000000      1.000000
  0.000000  0.250000  0.000000      8.000000
  0.250000  0.250000  0.000000      4.000000
 -0.250000  0.250000  0.000000      4.000000
  0.000000  0.500000  0.000000      2.000000
  0.250000  0.500000  0.000000      4.000000
  0.500000  0.500000  0.000000      2.000000
  0.000000  0.250000  0.250000      2.000000
  0.250000  0.250000  0.250000      4.000000
  0.500000  0.250000  0.250000      2.000000
  0.000000  0.500000  0.250000      8.000000
  0.250000  0.500000  0.250000      4.000000
 -0.250000  0.500000  0.250000      4.000000
  0.000000 -0.250000  0.250000      2.000000
  0.250000 -0.250000  0.250000      4.000000
  0.500000 -0.250000  0.250000      2.000000
  0.000000  0.500000  0.500000      1.000000
  0.250000  0.500000  0.500000      2.000000
  0.500000  0.500000  0.500000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.043554  0.043554      2.000000
  0.000000  0.087108  0.087108      1.000000
  0.087108  0.000000  0.087108      8.000000
  0.087108  0.043554  0.130662      4.000000
  0.087108 -0.043554  0.043554      4.000000
  0.174216  0.000000  0.174216      2.000000
  0.174216  0.043554  0.217770      4.000000
  0.174216  0.087108  0.261324      2.000000
  0.174216  0.087108  0.087108      2.000000
  0.174216  0.130662  0.130662      4.000000
  0.174216  0.174216  0.174216      2.000000
  0.261324  0.087108  0.174216      8.000000
  0.261324  0.130662  0.217770      4.000000
  0.261324  0.043554  0.130662      4.000000
  0.000000  0.087108 -0.087108      2.000000
  0.000000  0.130662 -0.043554      4.000000
  0.000000  0.174216  0.000000      2.000000
  0.348432  0.174216  0.174216      1.000000
  0.348432  0.217770  0.217770      2.000000
  0.348432  0.261324  0.261324      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     21   k-points in BZ     NKDIM =     21   number of bands    NBANDS=     16
   number of dos      NEDOS =    301   number of ions     NIONS =      2
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV =   8192
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  12542
   dimension x,y,z NGX =    32 NGY =   16 NGZ =   16
   dimension x,y,z NGXF=    64 NGYF=   32 NGZF=   32
   support grid    NGXF=    64 NGYF=   32 NGZF=   32
   ions per type =               2
   NGX,Y,Z   is equivalent  to a cutoff of  10.70, 10.70, 10.70 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  21.40, 21.40, 21.40 a.u.

 SYSTEM =  dft-agent Fe scf                        
 POSCAR =  Fe2                                     

 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  =      T    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  400.0 eV  29.40 Ry    5.42 a.u.   8.11  4.05  4.05*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  511.4 eV  augmentation charge cutoff
   NELM   =    160;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-04   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
 Ionic relaxation
   EDIFFG = 0.1E-03   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.565E-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 =  55.85
  Ionic Valenz
   ZVAL   =   8.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =      16.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

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

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

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.16E-06  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      11.82        79.76
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.437362  2.716221 28.109779  2.066010
  Thomas-Fermi vector in A             =   2.556448

 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    PE    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time

 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field



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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            8
 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  :      400.00
  volume of cell :       23.64
      direct lattice vectors                 reciprocal lattice vectors
    -2.870000000  2.870000000  2.870000000     0.000000000  0.174216028  0.174216028
     1.435000000 -1.435000000  1.435000000     0.348432056  0.000000000  0.348432056
     1.435000000  1.435000000 -1.435000000     0.348432056  0.348432056  0.000000000

  length of vectors
     4.970985818  2.485492909  2.485492909     0.246378669  0.492757339  0.492757339



 k-points in units of 2pi/SCALE and weight: Automatic kpoint scheme                 
   0.00000000  0.00000000  0.00000000       0.016
   0.00000000  0.04355401  0.04355401       0.031
   0.00000000  0.08710801  0.08710801       0.016
   0.08710801  0.00000000  0.08710801       0.125
   0.08710801  0.04355401  0.13066202       0.062
   0.08710801 -0.04355401  0.04355401       0.062
   0.17421603  0.00000000  0.17421603       0.031
   0.17421603  0.04355401  0.21777003       0.062
   0.17421603  0.08710801  0.26132404       0.031
   0.17421603  0.08710801  0.08710801       0.031
   0.17421603  0.13066202  0.13066202       0.062
   0.17421603  0.17421603  0.17421603       0.031
   0.26132404  0.08710801  0.17421603       0.125
   0.26132404  0.13066202  0.21777003       0.062
   0.26132404  0.04355401  0.13066202       0.062
   0.00000000  0.08710801 -0.08710801       0.031
   0.00000000  0.13066202 -0.04355401       0.062
   0.00000000  0.17421603  0.00000000       0.031
   0.34843206  0.17421603  0.17421603       0.016
   0.34843206  0.21777003  0.21777003       0.031
   0.34843206  0.26132404  0.26132404       0.016

 k-points in reciprocal lattice and weights: Automatic kpoint scheme                 
   0.00000000  0.00000000  0.00000000       0.016
   0.25000000  0.00000000  0.00000000       0.031
   0.50000000  0.00000000  0.00000000       0.016
   0.00000000  0.25000000  0.00000000       0.125
   0.25000000  0.25000000  0.00000000       0.062
  -0.25000000  0.25000000  0.00000000       0.062
   0.00000000  0.50000000  0.00000000       0.031
   0.25000000  0.50000000  0.00000000       0.062
   0.50000000  0.50000000  0.00000000       0.031
   0.00000000  0.25000000  0.25000000       0.031
   0.25000000  0.25000000  0.25000000       0.062
   0.50000000  0.25000000  0.25000000       0.031
   0.00000000  0.50000000  0.25000000       0.125
   0.25000000  0.50000000  0.25000000       0.062
  -0.25000000  0.50000000  0.25000000       0.062
   0.00000000 -0.25000000  0.25000000       0.031
   0.25000000 -0.25000000  0.25000000       0.062
   0.50000000 -0.25000000  0.25000000       0.031
   0.00000000  0.50000000  0.50000000       0.016
   0.25000000  0.50000000  0.50000000       0.031
   0.50000000  0.50000000  0.50000000       0.016

 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.00000000
   0.50000000  0.00000000  0.00000000

 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
  -1.43500000  1.43500000  1.43500000



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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:     415
 k-point  2 :   0.2500 0.0000 0.0000  plane waves:     423
 k-point  3 :   0.5000 0.0000 0.0000  plane waves:     418
 k-point  4 :   0.0000 0.2500 0.0000  plane waves:     430
 k-point  5 :   0.2500 0.2500 0.0000  plane waves:     420
 k-point  6 :  -0.2500 0.2500 0.0000  plane waves:     427
 k-point  7 :   0.0000 0.5000 0.0000  plane waves:     428
 k-point  8 :   0.2500 0.5000 0.0000  plane waves:     424
 k-point  9 :   0.5000 0.5000 0.0000  plane waves:     442
 k-point 10 :   0.0000 0.2500 0.2500  plane waves:     442
 k-point 11 :   0.2500 0.2500 0.2500  plane waves:     434
 k-point 12 :   0.5000 0.2500 0.2500  plane waves:     425
 k-point 13 :   0.0000 0.5000 0.2500  plane waves:     437
 k-point 14 :   0.2500 0.5000 0.2500  plane waves:     435
 k-point 15 :  -0.2500 0.5000 0.2500  plane waves:     428
 k-point 16 :   0.0000-0.2500 0.2500  plane waves:     425
 k-point 17 :   0.2500-0.2500 0.2500  plane waves:     432
 k-point 18 :   0.5000-0.2500 0.2500  plane waves:     418
 k-point 19 :   0.0000 0.5000 0.5000  plane waves:     450
 k-point 20 :   0.2500 0.5000 0.5000  plane waves:     438
 k-point 21 :   0.5000 0.5000 0.5000  plane waves:     432

 maximum and minimum number of plane-waves per node :       450      415

 maximum number of plane-waves:       450
 maximum index in each direction: 
   IXMAX=    8   IYMAX=    4   IZMAX=    4
   IXMIN=   -8   IYMIN=   -4   IZMIN=   -4


 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    32831. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       1393. kBytes
   fftplans  :        329. kBytes
   grid      :        745. kBytes
   one-center:         31. kBytes
   wavefun   :        333. kBytes

     INWAV:  cpu time    0.0000: real time    0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 15   NGY =  9   NGZ =  9
  (NGX  = 64   NGY  = 32   NGZ  = 32)
  gives a total of   1215 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      16.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         1391 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.618
 Maximum number of real-space cells 2x 4x 4
 Maximum number of reciprocal cells 4x 2x 2

    FEWALD:  cpu time    0.0003: real time    0.0003


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


    POTLOK:  cpu time    0.0045: real time    0.0049
    SETDIJ:  cpu time    0.0616: real time    0.0618
     EDDAV:  cpu time    0.0397: real time    0.0400
       DOS:  cpu time    0.0010: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.1068: real time    0.1078

 eigenvalue-minimisations  :   696
 total energy-change (2. order) : 0.6452480E+02  (-0.6220153E+03)
 number of electron      16.0000000 magnetization 
 augmentation part       16.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.94426327
  Ewald energy   TEWEN  =     -1168.59512009
  -Hartree energ DENC   =      -229.16404728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.59398471
  PAW double counting   =      1109.69170683    -1125.09647265
  entropy T*S    EENTRO =        -0.00852043
  eigenvalues    EBANDS =       164.54595552
  atomic energy  EATOM  =      1188.61305229
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        64.52480215 eV

  energy without entropy =       64.53332259  energy(sigma->0) =       64.52906237


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




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


     EDDAV:  cpu time    0.0346: real time    0.0349
       DOS:  cpu time    0.0001: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0348: real time    0.0351

 eigenvalue-minimisations  :   672
 total energy-change (2. order) :-0.8116446E+02  (-0.7238196E+02)
 number of electron      16.0000000 magnetization 
 augmentation part       16.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.94426327
  Ewald energy   TEWEN  =     -1168.59512009
  -Hartree energ DENC   =      -229.16404728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.59398471
  PAW double counting   =      1109.69170683    -1125.09647265
  entropy T*S    EENTRO =        -0.03042472
  eigenvalues    EBANDS =        83.40340209
  atomic energy  EATOM  =      1188.61305229
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.63965556 eV

  energy without entropy =      -16.60923085  energy(sigma->0) =      -16.62444320


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




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


     EDDAV:  cpu time    0.0415: real time    0.0419
       DOS:  cpu time    0.0001: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0416: real time    0.0421

 eigenvalue-minimisations  :   816
 total energy-change (2. order) :-0.1801144E+01  (-0.1705964E+01)
 number of electron      16.0000000 magnetization 
 augmentation part       16.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.94426327
  Ewald energy   TEWEN  =     -1168.59512009
  -Hartree energ DENC   =      -229.16404728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.59398471
  PAW double counting   =      1109.69170683    -1125.09647265
  entropy T*S    EENTRO =        -0.02626491
  eigenvalues    EBANDS =        81.59809800
  atomic energy  EATOM  =      1188.61305229
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.44079984 eV

  energy without entropy =      -18.41453493  energy(sigma->0) =      -18.42766738


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




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


     EDDAV:  cpu time    0.0392: real time    0.0397
       DOS:  cpu time    0.0001: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0394: real time    0.0399

 eigenvalue-minimisations  :   784
 total energy-change (2. order) :-0.1185340E-01  (-0.1185119E-01)
 number of electron      16.0000000 magnetization 
 augmentation part       16.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.94426327
  Ewald energy   TEWEN  =     -1168.59512009
  -Hartree energ DENC   =      -229.16404728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.59398471
  PAW double counting   =      1109.69170683    -1125.09647265
  entropy T*S    EENTRO =        -0.02621542
  eigenvalues    EBANDS =        81.58619511
  atomic energy  EATOM  =      1188.61305229
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.45265324 eV

  energy without entropy =      -18.42643782  energy(sigma->0) =      -18.43954553


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




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


     EDDAV:  cpu time    0.0406: real time    0.0409
       DOS:  cpu time    0.0001: real time    0.0002
    CHARGE:  cpu time    0.0051: real time    0.0051
    MIXING:  cpu time    0.0017: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time    0.0475: real time    0.0480

 eigenvalue-minimisations  :   816
 total energy-change (2. order) :-0.1652474E-03  (-0.1652462E-03)
 number of electron      15.9999982 magnetization 
 augmentation part        7.0762099 magnetization 

 Broyden mixing:
  rms(total) = 0.15210E+01    rms(broyden)= 0.15206E+01
  rms(prec ) = 0.29186E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.94426327
  Ewald energy   TEWEN  =     -1168.59512009
  -Hartree energ DENC   =      -229.16404728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         7.59398471
  PAW double counting   =      1109.69170683    -1125.09647265
  entropy T*S    EENTRO =        -0.02621515
  eigenvalues    EBANDS =        81.58602960
  atomic energy  EATOM  =      1188.61305229
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -18.45281849 eV

  energy without entropy =      -18.42660333  energy(sigma->0) =      -18.43971091


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




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


    POTLOK:  cpu time    0.0018: real time    0.0019
    SETDIJ:  cpu time    0.0597: real time    0.0600
     EDDAV:  cpu time    0.0340: real time    0.0343
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0028: real time    0.0028
    MIXING:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0986: real time    0.0993

 eigenvalue-minimisations  :   680
 total energy-change (2. order) : 0.2715791E+01  (-0.1377152E+01)
 number of electron      15.9999978 magnetization 
 augmentation part        8.7335761 magnetization 

 Broyden mixing:
  rms(total) = 0.48665E+00    rms(broyden)= 0.48641E+00
  rms(prec ) = 0.84168E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8217
  0.8217

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.94426327
  Ewald energy   TEWEN  =     -1168.59512009
  -Hartree energ DENC   =      -192.14792306
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.79660798
  PAW double counting   =      1185.13720499    -1195.20377874
  entropy T*S    EENTRO =        -0.03722231
  eigenvalues    EBANDS =        43.75588803
  atomic energy  EATOM  =      1188.61305229
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.73702765 eV

  energy without entropy =      -15.69980534  energy(sigma->0) =      -15.71841649


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




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


    POTLOK:  cpu time    0.0019: real time    0.0020
    SETDIJ:  cpu time    0.0596: real time    0.0600
     EDDAV:  cpu time    0.0357: real time    0.0359
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0028: real time    0.0028
    MIXING:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1003: real time    0.1010

 eigenvalue-minimisations  :   712
 total energy-change (2. order) : 0.3802528E+00  (-0.1345391E+00)
 number of electron      15.9999979 magnetization 
 augmentation part        8.2715498 magnetization 

 Broyden mixing:
  rms(total) = 0.10018E+00    rms(broyden)= 0.10007E+00
  rms(prec ) = 0.17824E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9738
  1.2253  0.7224

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.94426327
  Ewald energy   TEWEN  =     -1168.59512009
  -Hartree energ DENC   =      -199.92660581
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         6.21895654
  PAW double counting   =      1250.71558715    -1264.59419824
  entropy T*S    EENTRO =        -0.03278797
  eigenvalues    EBANDS =        55.30007798
  atomic energy  EATOM  =      1188.61305229
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.35677488 eV

  energy without entropy =      -15.32398691  energy(sigma->0) =      -15.34038090


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




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


    POTLOK:  cpu time    0.0018: real time    0.0019
    SETDIJ:  cpu time    0.0594: real time    0.0597
     EDDAV:  cpu time    0.0395: real time    0.0397
       DOS:  cpu time    0.0001: real time    0.0002
    CHARGE:  cpu time    0.0028: real time    0.0028
    MIXING:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1038: real time    0.1045

 eigenvalue-minimisations  :   800
 total energy-change (2. order) : 0.1566783E-01  (-0.8283693E-03)
 number of electron      15.9999979 magnetization 
 augmentation part        8.2813722 magnetization 

 Broyden mixing:
  rms(total) = 0.53556E-01    rms(broyden)= 0.53551E-01
  rms(prec ) = 0.10038E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3893
  0.7570  1.0206  2.3904

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.94426327
  Ewald energy   TEWEN  =     -1168.59512009
  -Hartree energ DENC   =      -198.28167998
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         6.16390190
  PAW double counting   =      1297.30951394    -1312.47945961
  entropy T*S    EENTRO =        -0.03290487
  eigenvalues    EBANDS =        55.01732610
  atomic energy  EATOM  =      1188.61305229
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.34110705 eV

  energy without entropy =      -15.30820218  energy(sigma->0) =      -15.32465462


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




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


    POTLOK:  cpu time    0.0019: real time    0.0020
    SETDIJ:  cpu time    0.0595: real time    0.0598
     EDDAV:  cpu time    0.0473: real time    0.0476
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0028: real time    0.0028
    MIXING:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1118: real time    0.1125

 eigenvalue-minimisations  :   992
 total energy-change (2. order) : 0.5840457E-02  (-0.1173201E-03)
 number of electron      15.9999979 magnetization 
 augmentation part        8.3022531 magnetization 

 Broyden mixing:
  rms(total) = 0.82323E-02    rms(broyden)= 0.82254E-02
  rms(prec ) = 0.10122E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3236
  2.6343  1.1184  0.7709  0.7709

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.94426327
  Ewald energy   TEWEN  =     -1168.59512009
  -Hartree energ DENC   =      -196.45408786
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         6.10433522
  PAW double counting   =      1345.62313323    -1361.99033174
  entropy T*S    EENTRO =        -0.03246731
  eigenvalues    EBANDS =        54.45195640
  atomic energy  EATOM  =      1188.61305229
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.33526659 eV

  energy without entropy =      -15.30279929  energy(sigma->0) =      -15.31903294


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




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


    POTLOK:  cpu time    0.0018: real time    0.0021
    SETDIJ:  cpu time    0.0594: real time    0.0597
     EDDAV:  cpu time    0.0380: real time    0.0382
       DOS:  cpu time    0.0001: real time    0.0002
    CHARGE:  cpu time    0.0028: real time    0.0028
    MIXING:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1022: real time    0.1030

 eigenvalue-minimisations  :   776
 total energy-change (2. order) :-0.4999993E-04  (-0.1637375E-04)
 number of electron      15.9999979 magnetization 
 augmentation part        8.3035483 magnetization 

 Broyden mixing:
  rms(total) = 0.61450E-02    rms(broyden)= 0.61415E-02
  rms(prec ) = 0.87307E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2741
  2.6124  1.3083  0.8504  0.8504  0.7486

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.94426327
  Ewald energy   TEWEN  =     -1168.59512009
  -Hartree energ DENC   =      -196.29340958
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         6.10044150
  PAW double counting   =      1351.55343482    -1368.04168074
  entropy T*S    EENTRO =        -0.03250738
  eigenvalues    EBANDS =        54.41620933
  atomic energy  EATOM  =      1188.61305229
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.33531659 eV

  energy without entropy =      -15.30280921  energy(sigma->0) =      -15.31906290


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




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


    POTLOK:  cpu time    0.0018: real time    0.0020
    SETDIJ:  cpu time    0.0593: real time    0.0596
     EDDAV:  cpu time    0.0281: real time    0.0283
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0028: real time    0.0028
    MIXING:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0923: real time    0.0930

 eigenvalue-minimisations  :   456
 total energy-change (2. order) : 0.1520285E-04  (-0.7517612E-06)
 number of electron      15.9999979 magnetization 
 augmentation part        8.3025408 magnetization 

 Broyden mixing:
  rms(total) = 0.35547E-02    rms(broyden)= 0.35546E-02
  rms(prec ) = 0.47934E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4353
  2.6344  2.6344  1.0414  0.8419  0.7816  0.6781

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.94426327
  Ewald energy   TEWEN  =     -1168.59512009
  -Hartree energ DENC   =      -196.35852123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         6.10315710
  PAW double counting   =      1350.69882218    -1367.14757331
  entropy T*S    EENTRO =        -0.03249790
  eigenvalues    EBANDS =        54.43911631
  atomic energy  EATOM  =      1188.61305229
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.33530139 eV

  energy without entropy =      -15.30280349  energy(sigma->0) =      -15.31905244


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




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


    POTLOK:  cpu time    0.0018: real time    0.0020
    SETDIJ:  cpu time    0.0594: real time    0.0597
     EDDAV:  cpu time    0.0248: real time    0.0249
       DOS:  cpu time    0.0001: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0861: real time    0.0868

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.9892611E-05  (-0.4449073E-06)
 number of electron      15.9999979 magnetization 
 augmentation part        8.3025408 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       116.94426327
  Ewald energy   TEWEN  =     -1168.59512009
  -Hartree energ DENC   =      -196.44762670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         6.10690538
  PAW double counting   =      1349.65654512    -1366.04371131
  entropy T*S    EENTRO =        -0.03251138
  eigenvalues    EBANDS =        54.46291193
  atomic energy  EATOM  =      1188.61305229
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.33529150 eV

  energy without entropy =      -15.30278012  energy(sigma->0) =      -15.31903581


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




 average (electrostatic) potential at core
  the test charge radii are     1.0103
  (the norm of the test charge is              1.0000)
       1 -43.8653       2 -43.8653



 E-fermi :   5.5150     XC(G=0): -12.9284     alpha+bet :-13.1138


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -2.7155      2.00000
      2       1.2908      2.00000
      3       2.9790      2.00000
      4       4.0106      2.00000
      5       4.0454      2.00000
      6       4.0784      2.00000
      7       5.5175      0.97202
      8       5.5189      0.95621
      9       5.5208      0.93521
     10       5.7213      0.00353
     11       5.9691      0.00000
     12       6.6624      0.00000
     13      12.9895      0.00000
     14      23.4692      0.00000
     15      25.2640      0.00000
     16      28.5365      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -2.0968      2.00000
      2       1.0309      2.00000
      3       3.1301      2.00000
      4       3.9063      2.00000
      5       4.0009      2.00000
      6       4.3429      2.00000
      7       4.4977      2.00000
      8       5.3756      1.95138
      9       5.4816      1.36334
     10       5.5362      0.76464
     11       5.6775      0.02160
     12       6.2033      0.00000
     13      15.7788      0.00000
     14      24.2240      0.00000
     15      26.3352      0.00000
     16      26.6337      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.4603      2.00000
      2      -0.4603      2.00000
      3       3.5079      2.00000
      4       3.5079      2.00000
      5       3.8242      2.00000
      6       3.8242      2.00000
      7       5.2122      1.99998
      8       5.2122      1.99998
      9       5.3133      1.99567
     10       5.3133      1.99567
     11       5.5926      0.27247
     12       5.5926      0.27247
     13      21.0463      0.00000
     14      21.0463      0.00000
     15      26.2970      0.00000
     16      26.2970      0.00000

 k-point     4 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -0.4616      2.00000
      2       2.0696      2.00000
      3       2.9709      2.00000
      4       3.4745      2.00000
      5       3.5024      2.00000
      6       3.8483      2.00000
      7       5.2388      1.99991
      8       5.2992      1.99773
      9       5.3869      1.93011
     10       5.5912      0.28115
     11       5.8286      0.00001
     12       8.2563      0.00000
     13      16.4568      0.00000
     14      17.2819      0.00000
     15      21.0472      0.00000
     16      24.7628      0.00000

 k-point     5 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1       0.8070      2.00000
      2       0.8070      2.00000
      3       3.2567      2.00000
      4       3.2567      2.00000
      5       3.6249      2.00000
      6       3.6249      2.00000
      7       5.2682      1.99952
      8       5.2682      1.99952
      9       5.7342      0.00193
     10       5.7342      0.00193
     11       6.2403      0.00000
     12       6.2403      0.00000
     13      18.5499      0.00000
     14      18.5499      0.00000
     15      22.2386      0.00000
     16      22.2386      0.00000

 k-point     6 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -0.9499      2.00000
      2       2.3204      2.00000
      3       3.0307      2.00000
      4       3.5285      2.00000
      5       3.6959      2.00000
      6       3.7019      2.00000
      7       5.0781      2.00000
      8       5.1963      1.99999
      9       5.5622      0.50501
     10       5.6225      0.12845
     11       5.8291      0.00001
     12      10.5748      0.00000
     13      13.1930      0.00000
     14      16.3355      0.00000
     15      23.6852      0.00000
     16      24.2552      0.00000

 k-point     7 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1       1.3016      2.00000
      2       1.3016      2.00000
      3       2.9483      2.00000
      4       2.9483      2.00000
      5       5.4921      1.25429
      6       5.4921      1.25427
      7       5.7192      0.00389
      8       5.7192      0.00389
      9       5.9831      0.00000
     10       5.9831      0.00000
     11       6.6983      0.00000
     12       6.6983      0.00000
     13      12.9907      0.00000
     14      12.9907      0.00000
     15      23.4511      0.00000
     16      23.4511      0.00000

 k-point     8 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1       1.5837      2.00000
      2       1.5837      2.00000
      3       3.0225      2.00000
      4       3.0225      2.00000
      5       4.3475      2.00000
      6       4.3476      2.00000
      7       5.4373      1.72816
      8       5.4373      1.72815
      9       5.9415      0.00000
     10       5.9415      0.00000
     11       7.7718      0.00000
     12       7.7718      0.00000
     13      13.9558      0.00000
     14      13.9558      0.00000
     15      20.9667      0.00000
     16      20.9667      0.00000

 k-point     9 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1       2.0847      2.00000
      2       2.0847      2.00000
      3       2.9671      2.00000
      4       2.9671      2.00000
      5       3.4817      2.00000
      6       3.4817      2.00000
      7       5.3594      1.97227
      8       5.3594      1.97227
      9       5.8459      0.00000
     10       5.8459      0.00000
     11       8.2807      0.00000
     12       8.2807      0.00000
     13      16.4423      0.00000
     14      16.4423      0.00000
     15      17.2927      0.00000
     16      17.2927      0.00000

 k-point    10 :       0.0000    0.2500    0.2500
  band No.  band energies     occupation 
      1       2.0451      2.00000
      2       2.0451      2.00000
      3       3.0051      2.00000
      4       3.0051      2.00000
      5       3.5027      2.00000
      6       3.5027      2.00000
      7       5.3849      1.93422
      8       5.3849      1.93421
      9       5.8040      0.00004
     10       5.8040      0.00004
     11       8.2719      0.00000
     12       8.2719      0.00000
     13      16.4798      0.00000
     14      16.4798      0.00000
     15      17.2570      0.00000
     16      17.2570      0.00000

 k-point    11 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1       1.4744      2.00000
      2       2.5444      2.00000
      3       2.9626      2.00000
      4       3.2670      2.00000
      5       3.2792      2.00000
      6       3.9047      2.00000
      7       4.8584      2.00000
      8       5.6848      0.01633
      9       5.7371      0.00168
     10       5.7638      0.00044
     11       6.8092      0.00000
     12      10.7471      0.00000
     13      14.7503      0.00000
     14      15.7938      0.00000
     15      19.1390      0.00000
     16      19.3487      0.00000

 k-point    12 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1       1.2132      2.00000
      2       2.9336      2.00000
      3       2.9622      2.00000
      4       2.9904      2.00000
      5       3.5393      2.00000
      6       4.4092      2.00000
      7       4.4756      2.00000
      8       5.2129      1.99998
      9       5.7563      0.00064
     10       5.7598      0.00054
     11       6.5434      0.00000
     12      14.1057      0.00000
     13      14.1242      0.00000
     14      14.1488      0.00000
     15      16.1272      0.00000
     16      22.2436      0.00000

 k-point    13 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1       2.0599      2.00000
      2       2.1682      2.00000
      3       2.6799      2.00000
      4       2.9988      2.00000
      5       3.4826      2.00000
      6       4.3873      2.00000
      7       5.0219      2.00000
      8       5.3532      1.97790
      9       5.8270      0.00001
     10       6.5639      0.00000
     11       8.2977      0.00000
     12      10.7711      0.00000
     13      13.4145      0.00000
     14      16.4620      0.00000
     15      17.2707      0.00000
     16      19.0513      0.00000

 k-point    14 :       0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1       1.9565      2.00000
      2       2.2581      2.00000
      3       2.3265      2.00000
      4       2.9129      2.00000
      5       3.3782      2.00000
      6       4.5189      2.00000
      7       5.5439      0.68270
      8       5.6003      0.22777
      9       5.6887      0.01405
     10       6.2765      0.00000
     11       8.0444      0.00000
     12      11.1943      0.00000
     13      15.3575      0.00000
     14      16.0645      0.00000
     15      16.4210      0.00000
     16      19.7628      0.00000

 k-point    15 :      -0.2500    0.5000    0.2500
  band No.  band energies     occupation 
      1       2.1782      2.00000
      2       2.1782      2.00000
      3       3.1221      2.00000
      4       3.1221      2.00000
      5       3.6230      2.00000
      6       3.6230      2.00000
      7       5.1916      2.00000
      8       5.1916      2.00000
      9       6.2015      0.00000
     10       6.2015      0.00000
     11       9.1850      0.00000
     12       9.1850      0.00000
     13      14.4532      0.00000
     14      14.4532      0.00000
     15      18.1639      0.00000
     16      18.1639      0.00000

 k-point    16 :       0.0000   -0.2500    0.2500
  band No.  band energies     occupation 
      1      -0.4636      2.00000
      2       2.1514      2.00000
      3       2.6807      2.00000
      4       3.4429      2.00000
      5       3.8714      2.00000
      6       4.4185      2.00000
      7       5.0493      2.00000
      8       5.2666      1.99956
      9       5.2804      1.99910
     10       5.5933      0.26818
     11       6.5287      0.00000
     12      10.7549      0.00000
     13      13.4214      0.00000
     14      19.0504      0.00000
     15      21.0471      0.00000
     16      22.4187      0.00000

 k-point    17 :       0.2500   -0.2500    0.2500
  band No.  band energies     occupation 
      1       0.0433      2.00000
      2       2.0596      2.00000
      3       2.8127      2.00000
      4       3.7678      2.00000
      5       3.8659      2.00000
      6       4.4877      2.00000
      7       4.7365      2.00000
      8       4.9305      2.00000
      9       5.2016      1.99999
     10       5.9433      0.00000
     11       6.0262      0.00000
     12       8.2198      0.00000
     13      17.1657      0.00000
     14      19.9651      0.00000
     15      21.4817      0.00000
     16      22.6772      0.00000

 k-point    18 :       0.5000   -0.2500    0.2500
  band No.  band energies     occupation 
      1       1.2133      2.00000
      2       1.2133      2.00000
      3       3.5358      2.00000
      4       3.5358      2.00000
      5       4.4412      2.00000
      6       4.4412      2.00000
      7       4.4443      2.00000
      8       4.4443      2.00000
      9       5.2130      1.99998
     10       5.2130      1.99998
     11       6.5462      0.00000
     12       6.5462      0.00000
     13      22.2630      0.00000
     14      22.2630      0.00000
     15      22.2634      0.00000
     16      22.2634      0.00000

 k-point    19 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1       1.3096      2.00000
      2       1.6200      2.00000
      3       1.6243      2.00000
      4       2.9164      2.00000
      5       5.4637      1.53227
      6       5.7229      0.00329
      7       6.0009      0.00000
      8       6.3966      0.00000
      9       6.4320      0.00000
     10       6.4640      0.00000
     11       6.7312      0.00000
     12      12.9911      0.00000
     13      15.1650      0.00000
     14      15.1991      0.00000
     15      15.2319      0.00000
     16      21.0459      0.00000

 k-point    20 :       0.2500    0.5000    0.5000
  band No.  band energies     occupation 
      1       1.6837      2.00000
      2       1.8711      2.00000
      3       1.8886      2.00000
      4       3.3024      2.00000
      5       4.0146      2.00000
      6       5.1522      2.00000
      7       5.6892      0.01378
      8       5.8863      0.00000
      9       6.5027      0.00000
     10       6.6919      0.00000
     11       8.1582      0.00000
     12      13.0607      0.00000
     13      13.5415      0.00000
     14      14.3133      0.00000
     15      16.3481      0.00000
     16      21.7076      0.00000

 k-point    21 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1       2.1790      2.00000
      2       2.1790      2.00000
      3       2.6852      2.00000
      4       2.6852      2.00000
      5       4.3554      2.00000
      6       4.3554      2.00000
      7       4.9959      2.00000
      8       4.9959      2.00000
      9       6.5968      0.00000
     10       6.5968      0.00000
     11      10.7899      0.00000
     12      10.7899      0.00000
     13      13.4065      0.00000
     14      13.4065      0.00000
     15      19.0526      0.00000
     16      19.0526      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
 -5.213  -0.000  -0.000  -0.026   0.000  -5.756  -0.000  -0.000
 -0.000  -5.213  -0.009  -0.000   0.016  -0.000  -5.756  -0.009
 -0.000  -0.009  -5.232   0.000   0.001  -0.000  -0.009  -5.775
 -0.026  -0.000   0.000  -5.213   0.000  -0.025  -0.000   0.000
  0.000   0.016   0.001   0.000  -5.233   0.000   0.015   0.001
 -5.756  -0.000  -0.000  -0.025   0.000  -6.257  -0.000  -0.000
 -0.000  -5.756  -0.009  -0.000   0.015  -0.000  -6.257  -0.008
 -0.000  -0.009  -5.775   0.000   0.001  -0.000  -0.008  -6.275
 -0.025  -0.000   0.000  -5.756   0.000  -0.025  -0.000   0.000
  0.000   0.015   0.001   0.000  -5.776   0.000   0.015   0.001
 -0.000   0.006  -0.000  -0.000   0.000  -0.000   0.006  -0.000
 -0.000   0.011  -0.000  -0.000   0.000  -0.000   0.011  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.741   0.000  -0.000  -0.169  -0.000  -0.663  -0.000   0.000   0.063   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   1.728   0.041   0.000  -0.072  -0.000  -0.655  -0.016  -0.000   0.028  -0.055   0.005   0.000   0.000   0.000   0.000
 -0.000   0.041   2.037   0.000   0.003   0.000  -0.013  -1.118  -0.000   0.001   0.006  -0.000   0.000   0.000   0.000   0.000
 -0.169   0.000   0.000   1.741   0.000   0.063  -0.000  -0.000  -0.663  -0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000  -0.072   0.003   0.000   2.033   0.000   0.022   0.001  -0.000  -1.119  -0.010   0.000   0.000   0.000   0.000   0.000
 -0.663  -0.000   0.000   0.063   0.000   1.049   0.000  -0.000  -0.020  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.655  -0.013  -0.000   0.022   0.000   1.044   0.003   0.000  -0.005   0.028  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.016  -1.118  -0.000   0.001  -0.000   0.003   1.373   0.000  -0.003  -0.003   0.000   0.000   0.000   0.000   0.000
  0.063  -0.000  -0.000  -0.663  -0.000  -0.020   0.000   0.000   1.049   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000   0.028   0.001  -0.000  -1.119  -0.000  -0.005  -0.003   0.000   1.376   0.005  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.055   0.006   0.000  -0.010  -0.000   0.028  -0.003  -0.000   0.005   2.242  -0.244   0.000  -0.000   0.000  -0.000
 -0.000   0.005  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.244   0.030  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.256   0.001   0.000  -0.022
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.001   0.256   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.256  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.022   0.000  -0.000   0.002
  0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.022  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.022   0.000


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


    CHARGE:  cpu time    0.0029: real time    0.0029
    FORLOC:  cpu time    0.0005: real time    0.0005
    FORNL :  cpu time    0.0046: real time    0.0047
    STRESS:  cpu time    0.0197: real time    0.0198
    FORCOR:  cpu time    0.0019: real time    0.0019
    FORHAR:  cpu time    0.0004: real time    0.0004
    MIXING:  cpu time    0.0005: real time    0.0005
    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   116.94426   116.94426   116.94426
  Ewald    -389.53168  -389.53168  -389.53168     0.00000    -0.00000    -0.00000
  Hartree    65.38501    65.52116    65.52116    -0.00000    -0.70631    -0.00000
  E(xc)     -77.27693   -77.28760   -77.28760    -0.00000     0.05190    -0.00000
  Local     115.62602   115.27214   115.27214    -0.00004     1.77628    -0.00004
  n-local   -56.58700   -57.11350   -55.93648     0.85491    -0.02000    -1.57098
  augment    75.98907    76.03678    76.03678     0.00006    -0.50292     0.00006
  Kinetic   145.95482   146.03561   145.53193     1.76224    -0.50674     2.04198
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -3.49642    -3.78615    -3.78615     0.00000     0.09322    -0.00000
  in kB    -236.96759  -256.60370  -256.60370     0.00000     6.31763    -0.00000
  external pressure =     -250.06 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       23.64
      direct lattice vectors                 reciprocal lattice vectors
    -2.870000000  2.870000000  2.870000000     0.000000000  0.174216028  0.174216028
     1.435000000 -1.435000000  1.435000000     0.348432056  0.000000000  0.348432056
     1.435000000  1.435000000 -1.435000000     0.348432056  0.348432056  0.000000000

  length of vectors
     4.970985818  2.485492909  2.485492909     0.246378669  0.492757339  0.492757339


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.261E-15 -.664E-15 -.117E-14   0.213E-15 -.128E-13 -.140E-13   -.368E-22 0.956E-22 0.897E-22   0.527E-15 -.199E-14 -.154E-14
   -.900E-12 -.775E-12 0.897E-12   -.404E-15 0.110E-13 0.112E-13   -.284E-22 0.907E-22 0.280E-21   0.285E-15 -.364E-14 -.119E-14
 -----------------------------------------------------------------------------------------------
   -.900E-12 -.775E-12 0.896E-12   -.192E-15 -.181E-14 -.281E-14   -.652E-22 0.186E-21 0.370E-21   0.812E-15 -.563E-14 -.273E-14


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
     -1.43500      1.43500      1.43500        -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  =       -15.33529150 eV

  energy  without entropy=      -15.30278012  energy(sigma->0) =      -15.31903581



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


    POTLOK:  cpu time    0.0619: real time    0.0622


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


     LOOP+:  cpu time    1.1473: real time    1.1612
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    32831. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       1393. kBytes
   fftplans  :        329. kBytes
   grid      :        745. kBytes
   one-center:         31. kBytes
   wavefun   :        333. kBytes

  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        1.613
                            User time (sec):        1.330
                          System time (sec):        0.283
                         Elapsed time (sec):        1.682
  
                   Maximum memory used (kb):       58916.
                   Average memory used (kb):           0.
  
                          Minor page faults:         9832
                          Major page faults:           99
                 Voluntary context switches:          400
