 vasp.6.6.1 17Jul2026 (build Sep 20 2026 13:36:06) complex                       
 executed on              LinuxNV date 2026.10.30  23:19:55
 running    1 mpi-ranks, with    1 threads/rank, on    1 nodes
 distrk:  each k-point on    1 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    1 groups
 Offloading initialized ...    1 GPUs detected


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


 INCAR:
   SYSTEM = vacuum-18
   ENCUT = 550
   PREC = Accurate
   EDIFF = 1E-6
   EDIFFG = -0.02
   IBRION = -1
   NSW = 0
   ISIF = 2
   ISMEAR = 0
   SIGMA = 0.05
   LREAL = .FALSE.
   LASPH = .TRUE.
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   NELM = 150
   ALGO = Normal
   ISYM = 2
   NPAR = 1

 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
   SHA256 =  030f79b5d3ab3cf0e668861823c8fb652ff669f3e15e46930bd03bfd63a607b6 H/POTCAR              
   COPYR  = (c) Copyright 15Jun2001 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 =H: ultrasoft test                                                                        
   LEXCH  = PE                                                                                      
   EATOM  =    12.4884 eV,    0.9179 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE H 15Jun2001                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    0.000    partial core radius                                                         
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                                          
   RCORE  =    1.100    outmost cutoff radius                                                       
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)                               
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                                          
   RCLOC  =    0.701    cutoff for local pot                                                        
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  400.000                                                                                
   RMAX   =    1.123    core radius for proj-oper                                                   
   RAUG   =    1.200    factor for augmentation sphere                                              
   RDEP   =    1.112    radius for radial grids                                                     
   RDEPT  =    0.926    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    2 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50        -6.4927   1.0000                                                             
     2  1  0.50        -3.4015   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0     -6.4927494     23  1.100                                                                 
     0      6.8029130     23  1.100                                                                 
     1     -4.0817478     23  1.100                                                                 
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=            0  read in
    real space projection operators read in
  non local Contribution for L=            0  read in
    real space projection operators read in
  non local Contribution for L=            1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =            3
   number of lm-projection operators is LMMAX =            5
 
 POTCAR:    PAW_PBE O 08Apr2002                   
   SHA256 =  818f92134a0a090dccd8ba1447fa70422a3b330e708bb4f08108d8ae51209ddf O/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 =O: s2p4                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   432.3788 eV,   31.7789 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE O 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                                          
   RCORE  =    1.520    outmost cutoff radius                                                       
   RWIGS  =    1.550; RWIGS  =    0.820    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   =  605.392                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.553    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.550    radius for radial grids                                                     
   RDEPT  =    1.329    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -514.6923   2.0000                                                             
     2  0  0.50       -23.9615   2.0000                                                             
     2  1  0.50        -9.0305   4.0000                                                             
     3  2  1.50        -9.5241   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -23.9615318     23  1.200                                                                 
     0     -9.5240782     23  1.200                                                                 
     1     -9.0304911     23  1.520                                                                 
     1      8.1634956     23  1.520                                                                 
     2     -9.5240782      7  1.500                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom 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 H 15Jun2001                   :
 energy of atom  1       EATOM=  -12.4884
 kinetic energy error for atom=    0.0008 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  2       EATOM= -432.3788
 kinetic energy error for atom=    0.0194 (will be added to EATOM!!)
 
 
 POSCAR: H  O
  positions in direct lattice
  velocities in cartesian coordinates


 exchange-correlation table for PE
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.500  0.543  0.483-   3 0.97
   2  0.500  0.457  0.483-   3 0.97
   3  0.500  0.500  0.517-   2 0.97   1 0.97
 
  LATTYP: Found a simple cubic cell.
 ALAT       =    18.0000000000
  
  Lattice vectors:
  
 A1 = (  18.0000000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  18.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  18.0000000000)


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

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


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry C_2v.


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

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


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_2v.


 Subroutine INISYM returns: Found  4 space group operations
 (whereof  4 operations are pure point group operations),
 and found     1 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :    5832.0000

  direct lattice vectors                    reciprocal lattice vectors
    18.000000000  0.000000000  0.000000000     0.055555556  0.000000000  0.000000000
     0.000000000 18.000000000  0.000000000     0.000000000  0.055555556  0.000000000
     0.000000000  0.000000000 18.000000000     0.000000000  0.000000000  0.055555556

  length of vectors
    18.000000000 18.000000000 18.000000000     0.055555556  0.055555556  0.055555556

  position of ions in fractional coordinates (direct lattice)
     0.500000001  0.542635791  0.483439593
     0.500000001  0.457364209  0.483439594
     0.499999999  0.500000000  0.516560407

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

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

 
 
 KPOINTS: Convergence tutorial fixed structure    

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.055555556  0.000000000  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.055555556  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.055555556     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.055555556  0.055555556  0.055555556

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=      8
   number of dos      NEDOS =    301   number of ions     NIONS =      3
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   6303
   dimension x,y,z NGX =   140 NGY =  140 NGZ =  140
   dimension x,y,z NGXF=   280 NGYF=  280 NGZF=  280
   support grid    NGXF=   280 NGYF=  280 NGZF=  280
   ions per type =               2   1
   NGX,Y,Z   is equivalent  to a cutoff of  12.93, 12.93, 12.93 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  25.86, 25.86, 25.86 a.u.

 SYSTEM =  vacuum-18                               
 POSCAR =  H  O                                    

 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
 Electronic Relaxation 1
   ENCUT  =  550.0 eV  40.42 Ry    6.36 a.u.  34.42 34.42 34.42*2*pi/ulx,y,z
   ENINI  =  550.0     initial cutoff
   ENAUG  =  605.4 eV  augmentation charge cutoff
   NELM   =    150;   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

 Ewald summation
   EWALD_CUTOFF =   4.00

 Ionic relaxation
   EDIFFG = -.2E-01   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
   MAXDIS =   0.00    maximum displacement; if above reset density
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.740E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =   1.00 16.00
  Ionic Valenz
   ZVAL   =   1.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00
   NELECT =       8.0000    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;   METHOD = LEGACY      
   ISMEAR =     0;   SIGMA  =   0.05  broadening in eV -4-tet -1-fermi 0-gaus
   EFERMI_NEDOS =   21; number of points for ismear=-14 and -15

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   LROBUST=      F    robust break criterion during scf (extrapolated energy error)
   ISEARCH=      0    line search for conjugate gradient (0, 1=use gradient)
   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 =  0.31E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =    1944.00     13118.76
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.181900  0.343741  0.450183  0.033088
  Thomas-Fermi vector in A             =   0.909432
 
 Write flags
   LH5          =      F    write vaspwave.h5 (instead of legacy files WAVECAR, CHGCAR, etc.)
   LWAVE        =      F    write Kohn-Sham orbitals (WAVECAR/vaspwave.h5)
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write restart densities (CHGCAR/vaspwave.h5)
   LCHARGH5     =      F    write charge density to vaspwave.h5
   LTAU         =      F    evaluate kinetic energy density (TAUCAR/vaspwave.h5)
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   WRT_POTENTIAL= None    ! write potential to vaspout.h5
   WRT_DENSITY  = None    ! write densities to vaspout.h5
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Python interface
   PLUGINS active      =      F    recompile with -DPLUGINS to activate
 
 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
   LVACPOTAV  =      F  vacuum potentials using an averaging scheme for the charge density
   VACPOTFLAT =  0.1000000 required flatness to determine vacuum potential
 
Coulomb truncation method
  LTRUNCATE          =      F  Coulomb kernel truncation to be used

 
 Exchange correlation treatment:
   GGA     = PE    functional components
   XC_C    = 1    coefficients multiplying the functional components
   LIBXC   =     F    Libxc                    
   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
   BEXX    =    1.0000 short-range exact exchange contribution

 Parameters of functionals:
   PE:
     No parameter
 
 Van der Waals corrections
   IVDW    =     0    specifies the selected vdW correction

 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
   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
 
  Optional k-point grid parameters
   LKPOINTS_OPT  =     F    use optional k-point grid
   KPOINTS_OPT_MODE=     1    mode for optional k-point grid
 
 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
   LZORA     =     F  scalar relativistic for chemical shift
   LSOSHIFT  =     F  spin-orbit for chemical shift
   LBONE     =     F  B-component reconstruction in AE one-centre
   LVGVCALC  =     T  calculate vGv susceptibility
   LVGVAPPL  =     F  apply vGv susceptibility instead of pGv for G=0

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands             4
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.05


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


  energy-cutoff  :      550.00
  volume of cell :     5832.00
      direct lattice vectors                 reciprocal lattice vectors
    18.000000000  0.000000000  0.000000000     0.055555556  0.000000000  0.000000000
     0.000000000 18.000000000  0.000000000     0.000000000  0.055555556  0.000000000
     0.000000000  0.000000000 18.000000000     0.000000000  0.000000000  0.055555556

  length of vectors
    18.000000000 18.000000000 18.000000000     0.055555556  0.055555556  0.055555556


 
 k-points in units of 2pi/SCALE and weight: Convergence tutorial fixed structure    
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: Convergence tutorial fixed structure    
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.50000000  0.54263579  0.48343959
   0.50000000  0.45736421  0.48343959
   0.50000000  0.50000000  0.51656041
 
 position of ions in cartesian coordinates  (Angst):
   9.00000002  9.76744424  8.70191268
   9.00000002  8.23255576  8.70191269
   8.99999998  8.99999999  9.29808732
 


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


 k-point     1 :   0.0000 0.0000 0.0000  plane waves:  170709

 maximum and minimum number of plane-waves per node :    170709   170709

 maximum number of plane-waves:    170709
 maximum index in each direction: 
   IXMAX=   34   IYMAX=   34   IZMAX=   34
   IXMIN=  -34   IYMIN=  -34   IZMIN=  -34


 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  2179571. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :      30044. kBytes
   fftplans                                :     752008. kBytes
   grid                                    :    1345657. kBytes
   one-center                              :          9. kBytes
   wavefun                                 :      21853. kBytes
 
     INWAV:  cpu time      0.0001: real time      0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 69   NGY = 69   NGZ = 69
  (NGX  =280   NGY  =280   NGZ  =280)
  gives a total of 328509 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron       8.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          5914 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.098
 Maximum number of real-space cells   3x   3x   3
 Maximum number of reciprocal cells   3x   3x   3

    FEWALD:  cpu time      0.0018: real time      0.0018


--------------------------------------- Ionic step        1  -------------------------------------------




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


    POTLOK:  cpu time      0.4783: real time      0.4817
    SETDIJ:  cpu time      0.0900: real time      0.0902
     EDDAV:  cpu time      0.4039: real time      0.4034
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.9725: real time      0.9755

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.5391351E+02  (-0.1505935E+03)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.03845187
  Ewald energy   TEWEN  =       114.63055545
  -Hartree energ DENC   =      -473.54448108
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.18199146
  PAW double counting   =       350.81753176     -352.63395800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -74.91113360
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        53.91350604 eV

  energy without entropy =       53.91350604  energy(sigma->0) =       53.91350604


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




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


     EDDAV:  cpu time      0.1351: real time      0.1351
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1352: real time      0.1352

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.5179331E+02  (-0.5179331E+02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.03845187
  Ewald energy   TEWEN  =       114.63055545
  -Hartree energ DENC   =      -473.54448108
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.18199146
  PAW double counting   =       350.81753176     -352.63395800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -126.70444103
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         2.12019862 eV

  energy without entropy =        2.12019862  energy(sigma->0) =        2.12019862


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




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


     EDDAV:  cpu time      0.1009: real time      0.1008
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1010: real time      0.1009

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1671741E+02  (-0.1671741E+02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.03845187
  Ewald energy   TEWEN  =       114.63055545
  -Hartree energ DENC   =      -473.54448108
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.18199146
  PAW double counting   =       350.81753176     -352.63395800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -143.42184831
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.59720866 eV

  energy without entropy =      -14.59720866  energy(sigma->0) =      -14.59720866


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




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


     EDDAV:  cpu time      0.1008: real time      0.1007
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1009: real time      0.1008

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1669640E+01  (-0.1669640E+01)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.03845187
  Ewald energy   TEWEN  =       114.63055545
  -Hartree energ DENC   =      -473.54448108
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.18199146
  PAW double counting   =       350.81753176     -352.63395800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -145.09148853
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.26684889 eV

  energy without entropy =      -16.26684889  energy(sigma->0) =      -16.26684889


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




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


     EDDAV:  cpu time      0.1686: real time      0.1685
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      1.1911: real time      1.1899
    MIXING:  cpu time      0.5785: real time      0.5780
    --------------------------------------------
      LOOP:  cpu time      1.9382: real time      1.9365

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1848159E-01  (-0.1848159E-01)
 number of electron       8.0000006 magnetization 
 augmentation part        0.8380546 magnetization 

 Broyden mixing:
  rms(total) = 0.79827E+00    rms(broyden)= 0.79778E+00
  rms(prec ) = 0.89256E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.03845187
  Ewald energy   TEWEN  =       114.63055545
  -Hartree energ DENC   =      -473.54448108
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.18199146
  PAW double counting   =       350.81753176     -352.63395800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -145.10997012
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.28533048 eV

  energy without entropy =      -16.28533048  energy(sigma->0) =      -16.28533048


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




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


    POTLOK:  cpu time      0.4170: real time      0.4166
    SETDIJ:  cpu time      0.0907: real time      0.0906
     EDDAV:  cpu time      0.1013: real time      0.1012
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      1.1088: real time      1.1075
    MIXING:  cpu time      0.5822: real time      0.5815
    --------------------------------------------
      LOOP:  cpu time      2.3000: real time      2.2974

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1890159E+01  (-0.9730633E+00)
 number of electron       8.0000005 magnetization 
 augmentation part        0.6980887 magnetization 

 Broyden mixing:
  rms(total) = 0.32702E+00    rms(broyden)= 0.32681E+00
  rms(prec ) = 0.34686E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9122
  0.9122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.03845187
  Ewald energy   TEWEN  =       114.63055545
  -Hartree energ DENC   =      -497.79079518
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.53087873
  PAW double counting   =       444.45398451     -446.63729067
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -119.95550475
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.39517187 eV

  energy without entropy =      -14.39517187  energy(sigma->0) =      -14.39517187


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




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


    POTLOK:  cpu time      0.4291: real time      0.4289
    SETDIJ:  cpu time      0.0901: real time      0.0901
     EDDAV:  cpu time      0.1349: real time      0.1349
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      1.0845: real time      1.0833
    MIXING:  cpu time      0.5836: real time      0.5831
    --------------------------------------------
      LOOP:  cpu time      2.3224: real time      2.3204

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.9498214E-01  (-0.1489013E-01)
 number of electron       8.0000005 magnetization 
 augmentation part        0.6958980 magnetization 

 Broyden mixing:
  rms(total) = 0.20554E+00    rms(broyden)= 0.20553E+00
  rms(prec ) = 0.21969E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7072
  1.0286  2.3859

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.03845187
  Ewald energy   TEWEN  =       114.63055545
  -Hartree energ DENC   =      -501.14542618
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.70399344
  PAW double counting   =       485.67546287     -487.81929584
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -116.71847950
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.30018973 eV

  energy without entropy =      -14.30018973  energy(sigma->0) =      -14.30018973


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




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


    POTLOK:  cpu time      0.4174: real time      0.4171
    SETDIJ:  cpu time      0.0901: real time      0.0900
     EDDAV:  cpu time      0.1349: real time      0.1348
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      1.0802: real time      1.0794
    MIXING:  cpu time      0.5882: real time      0.5875
    --------------------------------------------
      LOOP:  cpu time      2.3109: real time      2.3087

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.8520204E-01  (-0.6682567E-02)
 number of electron       8.0000005 magnetization 
 augmentation part        0.6944755 magnetization 

 Broyden mixing:
  rms(total) = 0.18663E-01    rms(broyden)= 0.18660E-01
  rms(prec ) = 0.30387E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4738
  2.3934  1.0140  1.0140

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.03845187
  Ewald energy   TEWEN  =       114.63055545
  -Hartree energ DENC   =      -506.45806462
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.99671724
  PAW double counting   =       552.88346075     -554.98377877
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -111.65687778
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.21498768 eV

  energy without entropy =      -14.21498768  energy(sigma->0) =      -14.21498768


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




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


    POTLOK:  cpu time      0.4337: real time      0.4334
    SETDIJ:  cpu time      0.0901: real time      0.0901
     EDDAV:  cpu time      0.1694: real time      0.1692
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      1.1082: real time      1.1069
    MIXING:  cpu time      0.5910: real time      0.5904
    --------------------------------------------
      LOOP:  cpu time      2.3925: real time      2.3902

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8001056E-03  (-0.3040801E-03)
 number of electron       8.0000005 magnetization 
 augmentation part        0.6923352 magnetization 

 Broyden mixing:
  rms(total) = 0.14483E-01    rms(broyden)= 0.14482E-01
  rms(prec ) = 0.23703E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9066
  0.9876  0.9876  2.5306  3.1206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.03845187
  Ewald energy   TEWEN  =       114.63055545
  -Hartree energ DENC   =      -507.14283796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02100495
  PAW double counting   =       551.06631697     -553.16803435
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.99579290
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.21578779 eV

  energy without entropy =      -14.21578779  energy(sigma->0) =      -14.21578779


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




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


    POTLOK:  cpu time      0.4294: real time      0.4290
    SETDIJ:  cpu time      0.0901: real time      0.0900
     EDDAV:  cpu time      0.1011: real time      0.1013
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      1.0957: real time      1.0946
    MIXING:  cpu time      0.5997: real time      0.5988
    --------------------------------------------
      LOOP:  cpu time      2.3161: real time      2.3139

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.5311847E-02  (-0.4587702E-03)
 number of electron       8.0000005 magnetization 
 augmentation part        0.6925022 magnetization 

 Broyden mixing:
  rms(total) = 0.64359E-02    rms(broyden)= 0.64345E-02
  rms(prec ) = 0.10568E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9181
  3.3476  0.9954  0.9954  2.1261  2.1261

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.03845187
  Ewald energy   TEWEN  =       114.63055545
  -Hartree energ DENC   =      -508.10773989
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.03554887
  PAW double counting   =       543.28752682     -545.38128840
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.05870252
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22109963 eV

  energy without entropy =      -14.22109963  energy(sigma->0) =      -14.22109963


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




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


    POTLOK:  cpu time      0.4156: real time      0.4154
    SETDIJ:  cpu time      0.0902: real time      0.0901
     EDDAV:  cpu time      0.1349: real time      0.1347
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      1.1098: real time      1.1085
    MIXING:  cpu time      0.6066: real time      0.6061
    --------------------------------------------
      LOOP:  cpu time      2.3572: real time      2.3548

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.6290823E-02  (-0.5235172E-03)
 number of electron       8.0000005 magnetization 
 augmentation part        0.6896387 magnetization 

 Broyden mixing:
  rms(total) = 0.10171E-01    rms(broyden)= 0.10168E-01
  rms(prec ) = 0.12163E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0809
  4.3945  2.8334  2.4527  0.9927  0.9927  0.8193

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.03845187
  Ewald energy   TEWEN  =       114.63055545
  -Hartree energ DENC   =      -508.79568249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.05953915
  PAW double counting   =       546.84911331     -548.94817528
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.39574063
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22739046 eV

  energy without entropy =      -14.22739046  energy(sigma->0) =      -14.22739046


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




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


    POTLOK:  cpu time      0.4297: real time      0.4295
    SETDIJ:  cpu time      0.0902: real time      0.0901
     EDDAV:  cpu time      0.1348: real time      0.1348
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      1.0697: real time      1.0685
    MIXING:  cpu time      0.6115: real time      0.6110
    --------------------------------------------
      LOOP:  cpu time      2.3360: real time      2.3339

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2324605E-02  (-0.1814676E-03)
 number of electron       8.0000005 magnetization 
 augmentation part        0.6912231 magnetization 

 Broyden mixing:
  rms(total) = 0.25201E-02    rms(broyden)= 0.25184E-02
  rms(prec ) = 0.38216E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1182
  4.5607  2.9468  2.5676  1.7985  1.0807  0.9364  0.9364

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.03845187
  Ewald energy   TEWEN  =       114.63055545
  -Hartree energ DENC   =      -508.59662973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.03898779
  PAW double counting   =       545.20260444     -547.29792106
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.58031199
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22971506 eV

  energy without entropy =      -14.22971506  energy(sigma->0) =      -14.22971506


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




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


    POTLOK:  cpu time      0.4209: real time      0.4206
    SETDIJ:  cpu time      0.0917: real time      0.0917
     EDDAV:  cpu time      0.1012: real time      0.1012
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      1.0801: real time      1.0792
    MIXING:  cpu time      0.6196: real time      0.6189
    --------------------------------------------
      LOOP:  cpu time      2.3136: real time      2.3116

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2467986E-02  (-0.3096142E-04)
 number of electron       8.0000005 magnetization 
 augmentation part        0.6914329 magnetization 

 Broyden mixing:
  rms(total) = 0.85924E-03    rms(broyden)= 0.85817E-03
  rms(prec ) = 0.16006E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2748
  6.2027  3.3625  2.4961  2.3681  0.9957  0.9957  0.8887  0.8887

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.03845187
  Ewald energy   TEWEN  =       114.63055545
  -Hartree energ DENC   =      -508.56338382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.03242093
  PAW double counting   =       545.08497686     -547.17892484
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.61082767
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23218305 eV

  energy without entropy =      -14.23218305  energy(sigma->0) =      -14.23218305


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




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


    POTLOK:  cpu time      0.4313: real time      0.4311
    SETDIJ:  cpu time      0.0901: real time      0.0900
     EDDAV:  cpu time      0.1350: real time      0.1349
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      1.0988: real time      1.0979
    MIXING:  cpu time      0.6267: real time      0.6261
    --------------------------------------------
      LOOP:  cpu time      2.3820: real time      2.3801

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.5442368E-03  (-0.5334234E-05)
 number of electron       8.0000005 magnetization 
 augmentation part        0.6914881 magnetization 

 Broyden mixing:
  rms(total) = 0.10068E-02    rms(broyden)= 0.10067E-02
  rms(prec ) = 0.13906E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5391
  7.3368  4.1029  2.8978  2.4365  2.1457  1.0405  1.0405  0.9256  0.9256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.03845187
  Ewald energy   TEWEN  =       114.63055545
  -Hartree energ DENC   =      -508.54273541
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02995554
  PAW double counting   =       544.87523479     -546.96875548
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.62998222
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23272729 eV

  energy without entropy =      -14.23272729  energy(sigma->0) =      -14.23272729


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




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


    POTLOK:  cpu time      0.4262: real time      0.4258
    SETDIJ:  cpu time      0.0902: real time      0.0901
     EDDAV:  cpu time      0.1007: real time      0.1011
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      1.0895: real time      1.0884
    MIXING:  cpu time      0.6382: real time      0.6374
    --------------------------------------------
      LOOP:  cpu time      2.3449: real time      2.3430

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.6671624E-03  (-0.6295150E-05)
 number of electron       8.0000005 magnetization 
 augmentation part        0.6913357 magnetization 

 Broyden mixing:
  rms(total) = 0.31273E-03    rms(broyden)= 0.31247E-03
  rms(prec ) = 0.46952E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5045
  7.8458  4.4452  2.9869  2.4463  2.3352  0.9311  0.9311  1.0520  1.0359  1.0359

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.03845187
  Ewald energy   TEWEN  =       114.63055545
  -Hartree energ DENC   =      -508.55662258
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02994026
  PAW double counting   =       544.71306083     -546.80662439
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.61670406
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23339445 eV

  energy without entropy =      -14.23339445  energy(sigma->0) =      -14.23339445


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




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


    POTLOK:  cpu time      0.4312: real time      0.4312
    SETDIJ:  cpu time      0.0903: real time      0.0903
     EDDAV:  cpu time      0.1351: real time      0.1350
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      1.0987: real time      1.0977
    MIXING:  cpu time      0.6459: real time      0.6454
    --------------------------------------------
      LOOP:  cpu time      2.4014: real time      2.3996

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1172767E-03  (-0.4113907E-06)
 number of electron       8.0000005 magnetization 
 augmentation part        0.6913653 magnetization 

 Broyden mixing:
  rms(total) = 0.20557E-03    rms(broyden)= 0.20556E-03
  rms(prec ) = 0.30817E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6295
  8.3856  5.1010  3.0528  3.0528  2.3693  2.1166  1.0458  1.0458  0.9252  0.9252
  0.9043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.03845187
  Ewald energy   TEWEN  =       114.63055545
  -Hartree energ DENC   =      -508.55127859
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02962550
  PAW double counting   =       544.76332868     -546.85683830
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.62190451
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23351172 eV

  energy without entropy =      -14.23351172  energy(sigma->0) =      -14.23351172


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




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


    POTLOK:  cpu time      0.4276: real time      0.4275
    SETDIJ:  cpu time      0.0901: real time      0.0899
     EDDAV:  cpu time      0.1348: real time      0.1347
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      1.0813: real time      1.0804
    MIXING:  cpu time      0.6566: real time      0.6562
    --------------------------------------------
      LOOP:  cpu time      2.3904: real time      2.3887

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1198774E-03  (-0.3005597E-06)
 number of electron       8.0000005 magnetization 
 augmentation part        0.6913934 magnetization 

 Broyden mixing:
  rms(total) = 0.13101E-03    rms(broyden)= 0.13099E-03
  rms(prec ) = 0.16874E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6091
  8.6885  5.5010  3.6064  2.7376  2.4553  2.2882  1.0843  1.0843  0.9188  0.9188
  0.9992  1.0268

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.03845187
  Ewald energy   TEWEN  =       114.63055545
  -Hartree energ DENC   =      -508.55122054
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02938562
  PAW double counting   =       544.83982955     -546.93345072
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.62173100
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23363160 eV

  energy without entropy =      -14.23363160  energy(sigma->0) =      -14.23363160


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




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


    POTLOK:  cpu time      0.4297: real time      0.4293
    SETDIJ:  cpu time      0.0902: real time      0.0901
     EDDAV:  cpu time      0.1350: real time      0.1349
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      1.1147: real time      1.1139
    MIXING:  cpu time      0.6690: real time      0.6682
    --------------------------------------------
      LOOP:  cpu time      2.4388: real time      2.4365

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2091186E-04  (-0.4811482E-07)
 number of electron       8.0000005 magnetization 
 augmentation part        0.6913663 magnetization 

 Broyden mixing:
  rms(total) = 0.53025E-04    rms(broyden)= 0.52995E-04
  rms(prec ) = 0.78603E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6513
  9.2153  5.7810  3.9980  2.7483  2.5473  2.1615  2.1615  1.0530  1.0530  0.9145
  0.9145  0.9594  0.9594

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.03845187
  Ewald energy   TEWEN  =       114.63055545
  -Hartree energ DENC   =      -508.55754347
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02963077
  PAW double counting   =       544.83146006     -546.92513090
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.61562447
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23365251 eV

  energy without entropy =      -14.23365251  energy(sigma->0) =      -14.23365251


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




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


    POTLOK:  cpu time      0.4212: real time      0.4211
    SETDIJ:  cpu time      0.0900: real time      0.0899
     EDDAV:  cpu time      0.1694: real time      0.1692
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      1.0883: real time      1.0873
    MIXING:  cpu time      0.6824: real time      0.6819
    --------------------------------------------
      LOOP:  cpu time      2.4515: real time      2.4494

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1900937E-04  (-0.2191091E-07)
 number of electron       8.0000005 magnetization 
 augmentation part        0.6913615 magnetization 

 Broyden mixing:
  rms(total) = 0.41820E-04    rms(broyden)= 0.41811E-04
  rms(prec ) = 0.54388E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6867
  9.4381  6.1551  4.2778  3.1331  2.6642  2.4664  1.7635  1.7635  0.9186  0.9186
  1.0941  1.0024  1.0024  1.0153

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.03845187
  Ewald energy   TEWEN  =       114.63055545
  -Hartree energ DENC   =      -508.55787078
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02961287
  PAW double counting   =       544.82242606     -546.91608134
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.61531383
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23367152 eV

  energy without entropy =      -14.23367152  energy(sigma->0) =      -14.23367152


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




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


    POTLOK:  cpu time      0.4262: real time      0.4260
    SETDIJ:  cpu time      0.0899: real time      0.0901
     EDDAV:  cpu time      0.1014: real time      0.1013
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      1.0927: real time      1.0915
    MIXING:  cpu time      0.6987: real time      0.6983
    --------------------------------------------
      LOOP:  cpu time      2.4089: real time      2.4072

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.7748343E-05  (-0.1324043E-07)
 number of electron       8.0000005 magnetization 
 augmentation part        0.6913729 magnetization 

 Broyden mixing:
  rms(total) = 0.23898E-04    rms(broyden)= 0.23882E-04
  rms(prec ) = 0.29636E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7014
  9.5401  6.4882  4.5950  3.5543  2.6959  2.4308  2.3168  1.8216  1.1811  0.9203
  0.9203  1.0452  0.9875  1.0122  1.0122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.03845187
  Ewald energy   TEWEN  =       114.63055545
  -Hartree energ DENC   =      -508.55605305
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02950399
  PAW double counting   =       544.81422026     -546.90784709
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.61705887
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23367927 eV

  energy without entropy =      -14.23367927  energy(sigma->0) =      -14.23367927


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




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


    POTLOK:  cpu time      0.4209: real time      0.4207
    SETDIJ:  cpu time      0.0904: real time      0.0903
     EDDAV:  cpu time      0.1691: real time      0.1692
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      1.0851: real time      1.0841
    MIXING:  cpu time      0.7140: real time      0.7134
    --------------------------------------------
      LOOP:  cpu time      2.4795: real time      2.4777

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2702337E-05  (-0.3100746E-08)
 number of electron       8.0000005 magnetization 
 augmentation part        0.6913693 magnetization 

 Broyden mixing:
  rms(total) = 0.71966E-05    rms(broyden)= 0.71913E-05
  rms(prec ) = 0.11610E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7231
  9.5993  6.6662  4.8712  3.7674  2.9503  2.6836  2.4226  1.8129  1.8129  1.1654
  0.9205  0.9205  1.0197  0.9925  0.9925  0.9725

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.03845187
  Ewald energy   TEWEN  =       114.63055545
  -Hartree energ DENC   =      -508.55659180
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02953869
  PAW double counting   =       544.81675720     -546.91039547
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.61654609
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23368197 eV

  energy without entropy =      -14.23368197  energy(sigma->0) =      -14.23368197


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




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


    POTLOK:  cpu time      0.4184: real time      0.4180
    SETDIJ:  cpu time      0.0899: real time      0.0899
     EDDAV:  cpu time      0.1011: real time      0.1012
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      1.0858: real time      1.0848
    MIXING:  cpu time      0.7324: real time      0.7317
    --------------------------------------------
      LOOP:  cpu time      2.4278: real time      2.4258

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1700232E-05  (-0.1266843E-08)
 number of electron       8.0000005 magnetization 
 augmentation part        0.6913686 magnetization 

 Broyden mixing:
  rms(total) = 0.60227E-05    rms(broyden)= 0.60221E-05
  rms(prec ) = 0.75006E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7650
  9.6559  6.9519  5.4752  4.1677  3.3534  2.6340  2.4247  2.3842  1.8341  1.1804
  1.1119  0.9201  0.9201  1.0156  1.0156  1.0085  0.9509

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.03845187
  Ewald energy   TEWEN  =       114.63055545
  -Hartree energ DENC   =      -508.55680660
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02954803
  PAW double counting   =       544.81768614     -546.91132344
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.61634329
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23368367 eV

  energy without entropy =      -14.23368367  energy(sigma->0) =      -14.23368367


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




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


    POTLOK:  cpu time      0.4285: real time      0.4285
    SETDIJ:  cpu time      0.0904: real time      0.0903
     EDDAV:  cpu time      0.1693: real time      0.1692
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.6882: real time      0.6881

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5485322E-06  (-0.3091642E-09)
 number of electron       8.0000005 magnetization 
 augmentation part        0.6913686 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.03845187
  Ewald energy   TEWEN  =       114.63055545
  -Hartree energ DENC   =      -508.55675235
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02954128
  PAW double counting   =       544.81814150     -546.91177592
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.61639422
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23368422 eV

  energy without entropy =      -14.23368422  energy(sigma->0) =      -14.23368422


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7215
  (the norm of the test charge is              1.0000)
       1 -44.6354       2 -44.6354       3 -80.5479
 
 
 
 E-fermi :  -6.9673     XC(G=0):  -0.1135     alpha+bet : -0.0223

 val. band max:       -7.1991234673   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.9757095568   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      6.2234139105
 Fermi energy:        -6.9672963271

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.2814      2.00000
      2     -13.0650      2.00000
      3      -9.2627      2.00000
      4      -7.1991      2.00000
      5      -0.9757      0.00000
      6       0.0440      0.00000
      7       0.2797      0.00000
      8       0.4001      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
 -2.379  -4.109   0.013  -0.009   0.000
 -4.109  -7.009   0.026  -0.018   0.000
  0.013   0.026  -0.304  -0.014   0.000
 -0.009  -0.018  -0.014  -0.314  -0.000
  0.000   0.000   0.000  -0.000  -0.325
 total augmentation occupancy for first ion, spin component:            1
  3.777  -0.797  -0.576   0.433   0.000
 -0.797   0.219   0.115  -0.093   0.000
 -0.576   0.115   0.096  -0.054   0.000
  0.433  -0.093  -0.054   0.068   0.000
  0.000   0.000   0.000   0.000   0.040


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


    CHARGE:  cpu time      1.2443: real time      1.2432
    FORLOC:  cpu time      0.0821: real time      0.0823
    FORNL :  cpu time      0.0884: real time      0.0884
    STRESS:  cpu time      0.8594: real time      0.8591
    FORCOR:  cpu time      0.3753: real time      0.3751
    FORHAR:  cpu time      0.1096: real time      0.1095
    MIXING:  cpu time      0.7510: real time      0.7505
    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     0.03845     0.03845     0.03845
  Ewald     -24.24733    96.14965    42.72821    -0.00000     0.00000    -0.00000
  Hartree   158.39420   179.64743   170.51506    -0.00000     0.00000    -0.00000
  E(xc)     -36.42684   -35.93440   -36.12993    -0.00000     0.00000    -0.00000
  Local    -243.26872  -349.22976  -301.70177     0.00000    -0.00000     0.00000
  n-local   -30.89562   -30.19931   -31.03624    -0.00000    -0.00000    -0.00000
  augment     8.17470     5.78252     6.74525    -0.00000    -0.00000     0.00000
  Kinetic   168.18291   133.70547   148.77188     0.00000    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04824    -0.03994    -0.06908     0.00000     0.00000     0.00000
  in kB      -0.01325    -0.01097    -0.01898     0.00000     0.00000     0.00000
  external pressure =       -0.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     5832.00
      direct lattice vectors                 reciprocal lattice vectors
    18.000000000  0.000000000  0.000000000     0.055555556  0.000000000  0.000000000
     0.000000000 18.000000000  0.000000000     0.000000000  0.055555556  0.000000000
     0.000000000  0.000000000 18.000000000     0.000000000  0.000000000  0.055555556

  length of vectors
    18.000000000 18.000000000 18.000000000     0.055555556  0.055555556  0.055555556


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.260E-05 -.715E+02 0.512E+02   0.343E-05 0.783E+02 -.561E+02   0.000E+00 -.674E+01 0.488E+01   0.177E-11 0.146E-05 0.605E-05
   -.261E-05 0.715E+02 0.512E+02   0.343E-05 -.783E+02 -.561E+02   0.331E-23 0.674E+01 0.488E+01   0.178E-11 -.146E-05 0.605E-05
   0.268E-04 0.852E-05 -.630E+02   -.686E-05 0.230E-05 0.112E+03   0.265E-22 0.000E+00 -.492E+02   0.239E-10 0.109E-10 0.532E-04
 -----------------------------------------------------------------------------------------------
   0.216E-04 0.945E-05 0.394E+02   -.150E-16 0.216E-14 0.142E-13   0.298E-22 0.000E+00 -.394E+02   0.275E-10 0.113E-10 0.653E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.00000      9.76744      8.70191        -0.000000      0.011112      0.009390
      9.00000      8.23256      8.70191        -0.000000     -0.011112      0.009390
      9.00000      9.00000      9.29809         0.000000      0.000000     -0.018780
 -----------------------------------------------------------------------------------
    total drift:                                0.000022      0.000009      0.000026


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.23368422 eV

  energy  without entropy=      -14.23368422  energy(sigma->0) =      -14.23368422
 


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


    POTLOK:  cpu time      0.6012: real time      0.6007


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


     LOOP+:  cpu time     48.6581: real time     48.6228
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0  2179571. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :      30044. kBytes
   fftplans                                :     752008. kBytes
   grid                                    :    1345657. kBytes
   one-center                              :          9. kBytes
   wavefun                                 :      21853. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       73.395
                            User time (sec):       63.705
                          System time (sec):        9.689
                         Elapsed time (sec):       73.816
  
                   Maximum memory used (kb):     3682836.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      5177665
                          Major page faults:            1
                 Voluntary context switches:         5192
