 vasp.6.6.1 17Jul2026 (build Sep 20 2026 13:36:06) complex                       
 executed on              LinuxNV date 2026.10.30  23:19:52
 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-12
   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  0.564  0.475-   3 0.97
   2  0.500  0.436  0.475-   3 0.97
   3  0.500  0.500  0.525-   2 0.97   1 0.97
 
  LATTYP: Found a simple cubic cell.
 ALAT       =    12.0000000000
  
  Lattice vectors:
  
 A1 = (  12.0000000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  12.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  12.0000000000)


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 :    1728.0000

  direct lattice vectors                    reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333

  position of ions in fractional coordinates (direct lattice)
     0.500000002  0.563953687  0.475159390
     0.500000002  0.436046313  0.475159391
     0.499999998  0.499999999  0.524840610

  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)
     0.083333333  0.000000000  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.083333333  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.083333333     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.083333333  0.083333333  0.083333333

  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 = 884736
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   6841
   dimension x,y,z NGX =    96 NGY =   96 NGZ =   96
   dimension x,y,z NGXF=   192 NGYF=  192 NGZF=  192
   support grid    NGXF=   192 NGYF=  192 NGZF=  192
   ions per type =               2   1
   NGX,Y,Z   is equivalent  to a cutoff of  13.30, 13.30, 13.30 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  26.60, 26.60, 26.60 a.u.

 SYSTEM =  vacuum-12                               
 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.  22.95 22.95 22.95*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=  -0.329E-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.               =     576.00      3887.04
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.272850  0.515611  1.012913  0.074447
  Thomas-Fermi vector in A             =   1.113822
 
 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 :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 
 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  0.56395369  0.47515939
   0.50000000  0.43604631  0.47515939
   0.50000000  0.50000000  0.52484061
 
 position of ions in cartesian coordinates  (Angst):
   6.00000002  6.76744424  5.70191268
   6.00000002  5.23255576  5.70191269
   5.99999998  5.99999999  6.29808732
 


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


 k-point     1 :   0.0000 0.0000 0.0000  plane waves:   50685

 maximum and minimum number of plane-waves per node :     50685    50685

 maximum number of plane-waves:     50685
 maximum index in each direction: 
   IXMAX=   22   IYMAX=   22   IZMAX=   22
   IXMIN=  -22   IYMIN=  -22   IZMIN=  -22


 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   723561. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       8920. kBytes
   fftplans                                :     243296. kBytes
   grid                                    :     434847. kBytes
   one-center                              :          9. kBytes
   wavefun                                 :       6489. kBytes
 
     INWAV:  cpu time      0.0001: real time      0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 45   NGY = 45   NGZ = 45
  (NGX  =192   NGY  =192   NGZ  =192)
  gives a total of  91125 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          6459 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.148
 Maximum number of real-space cells   3x   3x   3
 Maximum number of reciprocal cells   3x   3x   3

    FEWALD:  cpu time      0.0019: real time      0.0019


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




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


    POTLOK:  cpu time      0.1770: real time      0.1768
    SETDIJ:  cpu time      0.1011: real time      0.1010
     EDDAV:  cpu time      0.3189: real time      0.3184
       DOS:  cpu time      0.0002: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.5972: real time      0.5963

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2972600E+02  (-0.2113582E+03)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.48238101
  -Hartree energ DENC   =      -437.92000968
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.18199185
  PAW double counting   =       350.81753176     -352.63395800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -98.66625972
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        29.72600045 eV

  energy without entropy =       29.72600045  energy(sigma->0) =       29.72600045


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




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


     EDDAV:  cpu time      0.0496: real time      0.0497
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0497: real time      0.0498

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4360435E+02  (-0.4360435E+02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.48238101
  -Hartree energ DENC   =      -437.92000968
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.18199185
  PAW double counting   =       350.81753176     -352.63395800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -142.27061332
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.87835315 eV

  energy without entropy =      -13.87835315  energy(sigma->0) =      -13.87835315


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




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


     EDDAV:  cpu time      0.0375: real time      0.0374
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0376: real time      0.0375

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2387448E+01  (-0.2387448E+01)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.48238101
  -Hartree energ DENC   =      -437.92000968
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.18199185
  PAW double counting   =       350.81753176     -352.63395800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -144.65806150
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.26580132 eV

  energy without entropy =      -16.26580132  energy(sigma->0) =      -16.26580132


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




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


     EDDAV:  cpu time      0.0624: real time      0.0624
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0625: real time      0.0625

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1961693E-01  (-0.1961693E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.48238101
  -Hartree energ DENC   =      -437.92000968
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.18199185
  PAW double counting   =       350.81753176     -352.63395800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -144.67767843
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.28541826 eV

  energy without entropy =      -16.28541826  energy(sigma->0) =      -16.28541826


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




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


     EDDAV:  cpu time      0.0375: real time      0.0374
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.3505: real time      0.3505
    MIXING:  cpu time      0.1796: real time      0.1794
    --------------------------------------------
      LOOP:  cpu time      0.5677: real time      0.5674

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3029171E-05  (-0.3029202E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        0.8381050 magnetization 

 Broyden mixing:
  rms(total) = 0.79836E+00    rms(broyden)= 0.79774E+00
  rms(prec ) = 0.99834E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.48238101
  -Hartree energ DENC   =      -437.92000968
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.18199185
  PAW double counting   =       350.81753176     -352.63395800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -144.67768146
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.28542128 eV

  energy without entropy =      -16.28542128  energy(sigma->0) =      -16.28542128


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




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


    POTLOK:  cpu time      0.0940: real time      0.0938
    SETDIJ:  cpu time      0.0997: real time      0.0996
     EDDAV:  cpu time      0.0373: real time      0.0372
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2685: real time      0.2683
    MIXING:  cpu time      0.1774: real time      0.1772
    --------------------------------------------
      LOOP:  cpu time      0.6770: real time      0.6762

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1887590E+01  (-0.9753068E+00)
 number of electron       8.0000001 magnetization 
 augmentation part        0.6977886 magnetization 

 Broyden mixing:
  rms(total) = 0.32630E+00    rms(broyden)= 0.32605E+00
  rms(prec ) = 0.36926E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9116
  0.9116

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.48238101
  -Hartree energ DENC   =      -462.13858835
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.53054525
  PAW double counting   =       444.44956074     -446.63302480
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -119.55302841
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.39783134 eV

  energy without entropy =      -14.39783134  energy(sigma->0) =      -14.39783134


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




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


    POTLOK:  cpu time      0.0939: real time      0.0937
    SETDIJ:  cpu time      0.1000: real time      0.0999
     EDDAV:  cpu time      0.0493: real time      0.0493
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2577: real time      0.2572
    MIXING:  cpu time      0.1801: real time      0.1799
    --------------------------------------------
      LOOP:  cpu time      0.6811: real time      0.6802

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.9749124E-01  (-0.1192349E-01)
 number of electron       8.0000001 magnetization 
 augmentation part        0.6960143 magnetization 

 Broyden mixing:
  rms(total) = 0.20266E+00    rms(broyden)= 0.20265E+00
  rms(prec ) = 0.23317E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7173
  1.0242  2.4105

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.48238101
  -Hartree energ DENC   =      -465.48852230
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.70366764
  PAW double counting   =       486.41431280     -488.55747342
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -116.31902906
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.30034010 eV

  energy without entropy =      -14.30034010  energy(sigma->0) =      -14.30034010


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




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


    POTLOK:  cpu time      0.0943: real time      0.0943
    SETDIJ:  cpu time      0.1004: real time      0.1002
     EDDAV:  cpu time      0.0618: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2692: real time      0.2688
    MIXING:  cpu time      0.1791: real time      0.1788
    --------------------------------------------
      LOOP:  cpu time      0.7048: real time      0.7039

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.8435604E-01  (-0.6896768E-02)
 number of electron       8.0000001 magnetization 
 augmentation part        0.6940401 magnetization 

 Broyden mixing:
  rms(total) = 0.19417E-01    rms(broyden)= 0.19413E-01
  rms(prec ) = 0.39850E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4727
  2.3922  0.9686  1.0572

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.48238101
  -Hartree energ DENC   =      -470.93913136
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.00663724
  PAW double counting   =       554.71624368     -556.81574393
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -111.13069394
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.21598406 eV

  energy without entropy =      -14.21598406  energy(sigma->0) =      -14.21598406


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




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


    POTLOK:  cpu time      0.0937: real time      0.0936
    SETDIJ:  cpu time      0.1002: real time      0.1000
     EDDAV:  cpu time      0.0377: real time      0.0377
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2611: real time      0.2609
    MIXING:  cpu time      0.1828: real time      0.1825
    --------------------------------------------
      LOOP:  cpu time      0.6756: real time      0.6748

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1616986E-02  (-0.2104376E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.6923895 magnetization 

 Broyden mixing:
  rms(total) = 0.14035E-01    rms(broyden)= 0.14034E-01
  rms(prec ) = 0.30630E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9200
  0.9886  0.9886  2.5101  3.1927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.48238101
  -Hartree energ DENC   =      -471.52371264
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02403550
  PAW double counting   =       551.41330176     -553.51397515
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.56395476
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.21760105 eV

  energy without entropy =      -14.21760105  energy(sigma->0) =      -14.21760105


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




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


    POTLOK:  cpu time      0.0939: real time      0.0939
    SETDIJ:  cpu time      0.1001: real time      0.1001
     EDDAV:  cpu time      0.0491: real time      0.0490
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2545: real time      0.2541
    MIXING:  cpu time      0.1841: real time      0.1840
    --------------------------------------------
      LOOP:  cpu time      0.6819: real time      0.6811

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.5281932E-02  (-0.4888355E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.6920324 magnetization 

 Broyden mixing:
  rms(total) = 0.60943E-02    rms(broyden)= 0.60933E-02
  rms(prec ) = 0.13255E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0012
  3.2481  0.9989  0.9989  2.3800  2.3800

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.48238101
  -Hartree energ DENC   =      -472.51294914
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.04006310
  PAW double counting   =       542.71715972     -544.81190268
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.60195822
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22288298 eV

  energy without entropy =      -14.22288298  energy(sigma->0) =      -14.22288298


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




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


    POTLOK:  cpu time      0.0938: real time      0.0937
    SETDIJ:  cpu time      0.0997: real time      0.0996
     EDDAV:  cpu time      0.0369: real time      0.0369
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2607: real time      0.2604
    MIXING:  cpu time      0.1849: real time      0.1847
    --------------------------------------------
      LOOP:  cpu time      0.6762: real time      0.6753

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.7234517E-02  (-0.3217825E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.6905800 magnetization 

 Broyden mixing:
  rms(total) = 0.64125E-02    rms(broyden)= 0.64108E-02
  rms(prec ) = 0.95708E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1262
  4.4426  2.9737  2.3705  1.0509  0.9598  0.9598

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.48238101
  -Hartree energ DENC   =      -473.02916333
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.05389222
  PAW double counting   =       547.07801663     -549.17434386
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.10522339
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23011750 eV

  energy without entropy =      -14.23011750  energy(sigma->0) =      -14.23011750


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




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


    POTLOK:  cpu time      0.0943: real time      0.0941
    SETDIJ:  cpu time      0.1010: real time      0.1009
     EDDAV:  cpu time      0.0372: real time      0.0373
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2600: real time      0.2597
    MIXING:  cpu time      0.1820: real time      0.1818
    --------------------------------------------
      LOOP:  cpu time      0.6746: real time      0.6738

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.1851526E-02  (-0.9671054E-04)
 number of electron       8.0000001 magnetization 
 augmentation part        0.6916222 magnetization 

 Broyden mixing:
  rms(total) = 0.20087E-02    rms(broyden)= 0.20074E-02
  rms(prec ) = 0.41977E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3438
  5.2919  2.8827  2.8827  2.4030  0.9598  0.9598  1.0266

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.48238101
  -Hartree energ DENC   =      -472.79610361
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.03381701
  PAW double counting   =       544.89489430     -546.98881714
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.32246383
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23196903 eV

  energy without entropy =      -14.23196903  energy(sigma->0) =      -14.23196903


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




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


    POTLOK:  cpu time      0.1075: real time      0.1074
    SETDIJ:  cpu time      0.0966: real time      0.0965
     EDDAV:  cpu time      0.0368: real time      0.0368
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2626: real time      0.2622
    MIXING:  cpu time      0.2120: real time      0.2118
    --------------------------------------------
      LOOP:  cpu time      0.7156: real time      0.7148

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.2456160E-02  (-0.4022065E-04)
 number of electron       8.0000001 magnetization 
 augmentation part        0.6917211 magnetization 

 Broyden mixing:
  rms(total) = 0.21366E-02    rms(broyden)= 0.21361E-02
  rms(prec ) = 0.28345E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3069
  6.2991  3.3350  2.6070  2.2072  1.1549  0.9795  0.9795  0.8934

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.48238101
  -Hartree energ DENC   =      -472.79686535
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.03028033
  PAW double counting   =       544.91546173     -547.00906738
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.32093874
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23442519 eV

  energy without entropy =      -14.23442519  energy(sigma->0) =      -14.23442519


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




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


    POTLOK:  cpu time      0.0947: real time      0.0946
    SETDIJ:  cpu time      0.0968: real time      0.0967
     EDDAV:  cpu time      0.0616: real time      0.0615
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2563: real time      0.2560
    MIXING:  cpu time      0.1855: real time      0.1852
    --------------------------------------------
      LOOP:  cpu time      0.6950: real time      0.6941

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2376136E-03  (-0.1015794E-04)
 number of electron       8.0000001 magnetization 
 augmentation part        0.6912949 magnetization 

 Broyden mixing:
  rms(total) = 0.90649E-03    rms(broyden)= 0.90558E-03
  rms(prec ) = 0.16183E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5070
  7.3513  4.0661  2.8499  2.4651  1.7766  0.9682  0.9682  1.0013  1.1161

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.48238101
  -Hartree energ DENC   =      -472.83857109
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.03253986
  PAW double counting   =       545.14490512     -547.23933269
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.28090823
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23466280 eV

  energy without entropy =      -14.23466280  energy(sigma->0) =      -14.23466280


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




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


    POTLOK:  cpu time      0.0941: real time      0.0939
    SETDIJ:  cpu time      0.0969: real time      0.0970
     EDDAV:  cpu time      0.0371: real time      0.0370
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2705: real time      0.2702
    MIXING:  cpu time      0.1881: real time      0.1880
    --------------------------------------------
      LOOP:  cpu time      0.6868: real time      0.6861

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4481711E-03  (-0.7239250E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.6915388 magnetization 

 Broyden mixing:
  rms(total) = 0.69039E-03    rms(broyden)= 0.69019E-03
  rms(prec ) = 0.99252E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4733
  7.9144  4.3632  2.9482  2.4343  2.1810  1.0779  1.0375  0.9479  0.9479  0.8803

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.48238101
  -Hartree energ DENC   =      -472.77834262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02875596
  PAW double counting   =       544.66888587     -546.76246000
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.33865442
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23511097 eV

  energy without entropy =      -14.23511097  energy(sigma->0) =      -14.23511097


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




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


    POTLOK:  cpu time      0.0935: real time      0.0934
    SETDIJ:  cpu time      0.0968: real time      0.0966
     EDDAV:  cpu time      0.0616: real time      0.0616
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2550: real time      0.2547
    MIXING:  cpu time      0.1896: real time      0.1893
    --------------------------------------------
      LOOP:  cpu time      0.6966: real time      0.6957

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9348133E-04  (-0.8535027E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.6914350 magnetization 

 Broyden mixing:
  rms(total) = 0.19976E-03    rms(broyden)= 0.19960E-03
  rms(prec ) = 0.42996E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6629
  8.5438  5.2067  3.4507  2.8724  2.3767  1.9401  1.0433  1.0433  0.9505  0.9505
  0.9137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.48238101
  -Hartree energ DENC   =      -472.79752822
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02977806
  PAW double counting   =       544.77392674     -546.86772024
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.32036503
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23520445 eV

  energy without entropy =      -14.23520445  energy(sigma->0) =      -14.23520445


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




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


    POTLOK:  cpu time      0.0935: real time      0.0933
    SETDIJ:  cpu time      0.0976: real time      0.0975
     EDDAV:  cpu time      0.0489: real time      0.0489
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2514: real time      0.2511
    MIXING:  cpu time      0.1902: real time      0.1898
    --------------------------------------------
      LOOP:  cpu time      0.6817: real time      0.6808

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.1012522E-03  (-0.4560657E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.6914115 magnetization 

 Broyden mixing:
  rms(total) = 0.23325E-03    rms(broyden)= 0.23320E-03
  rms(prec ) = 0.28657E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7591
  9.2344  5.8622  3.9950  2.7748  2.5639  2.3112  1.4507  0.9489  0.9489  0.9683
  1.0258  1.0258

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.48238101
  -Hartree energ DENC   =      -472.80440383
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.03001483
  PAW double counting   =       544.86535820     -546.95925367
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.31372547
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23530570 eV

  energy without entropy =      -14.23530570  energy(sigma->0) =      -14.23530570


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




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


    POTLOK:  cpu time      0.0961: real time      0.0961
    SETDIJ:  cpu time      0.0968: real time      0.0967
     EDDAV:  cpu time      0.0616: real time      0.0615
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2658: real time      0.2655
    MIXING:  cpu time      0.1939: real time      0.1937
    --------------------------------------------
      LOOP:  cpu time      0.7143: real time      0.7136

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2813262E-04  (-0.1333890E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.6914450 magnetization 

 Broyden mixing:
  rms(total) = 0.90608E-04    rms(broyden)= 0.90551E-04
  rms(prec ) = 0.11275E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8139
  9.5774  6.2990  4.2229  3.1075  2.7272  2.3890  2.2509  0.9482  0.9482  1.0636
  1.0636  0.9917  0.9917

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.48238101
  -Hartree energ DENC   =      -472.80352447
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02989278
  PAW double counting   =       544.87854723     -546.97240336
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.31455025
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23533384 eV

  energy without entropy =      -14.23533384  energy(sigma->0) =      -14.23533384


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




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


    POTLOK:  cpu time      0.0934: real time      0.0933
    SETDIJ:  cpu time      0.0968: real time      0.0966
     EDDAV:  cpu time      0.0616: real time      0.0615
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2687: real time      0.2685
    MIXING:  cpu time      0.2090: real time      0.2087
    --------------------------------------------
      LOOP:  cpu time      0.7296: real time      0.7286

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9456284E-05  (-0.2976753E-07)
 number of electron       8.0000001 magnetization 
 augmentation part        0.6914350 magnetization 

 Broyden mixing:
  rms(total) = 0.26544E-04    rms(broyden)= 0.26538E-04
  rms(prec ) = 0.37209E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8212
  9.7596  6.6348  4.4924  3.3827  2.8302  2.3967  2.2742  1.8246  1.0296  1.0296
  0.9497  0.9497  0.9955  0.9474

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.48238101
  -Hartree energ DENC   =      -472.80346465
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02989530
  PAW double counting   =       544.85704984     -546.95092993
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.31459810
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23534329 eV

  energy without entropy =      -14.23534329  energy(sigma->0) =      -14.23534329


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




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


    POTLOK:  cpu time      0.1060: real time      0.1059
    SETDIJ:  cpu time      0.0966: real time      0.0966
     EDDAV:  cpu time      0.0617: real time      0.0617
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.2561: real time      0.2556
    MIXING:  cpu time      0.1991: real time      0.1989
    --------------------------------------------
      LOOP:  cpu time      0.7196: real time      0.7188

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2304162E-05  (-0.3124468E-08)
 number of electron       8.0000001 magnetization 
 augmentation part        0.6914369 magnetization 

 Broyden mixing:
  rms(total) = 0.81033E-05    rms(broyden)= 0.81010E-05
  rms(prec ) = 0.12582E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7587
  9.8249  6.7191  4.5878  3.5476  2.5770  2.5770  2.2264  2.2264  1.1940  0.9496
  0.9496  1.0282  1.0282  0.9949  0.9502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.48238101
  -Hartree energ DENC   =      -472.80329583
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02988326
  PAW double counting   =       544.85288214     -546.94674457
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.31477484
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23534560 eV

  energy without entropy =      -14.23534560  energy(sigma->0) =      -14.23534560


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




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


    POTLOK:  cpu time      0.0934: real time      0.0933
    SETDIJ:  cpu time      0.0968: real time      0.0967
     EDDAV:  cpu time      0.0616: real time      0.0615
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2519: real time      0.2516

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8202659E-06  (-0.4531273E-09)
 number of electron       8.0000001 magnetization 
 augmentation part        0.6914369 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.12977505
  Ewald energy   TEWEN  =        78.48238101
  -Hartree energ DENC   =      -472.80336212
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02988469
  PAW double counting   =       544.85532392     -546.94919109
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.31470605
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23534642 eV

  energy without entropy =      -14.23534642  energy(sigma->0) =      -14.23534642


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7215
  (the norm of the test charge is              1.0000)
       1 -44.5966       2 -44.5966       3 -80.5098
 
 
 
 E-fermi :  -6.8691     XC(G=0):  -0.3378     alpha+bet : -0.0753

 val. band max:       -7.1615071623   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.9610729812   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      6.2004341811
 Fermi energy:        -6.8690629216

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.2431      2.00000
      2     -13.0269      2.00000
      3      -9.2258      2.00000
      4      -7.1615      2.00000
      5      -0.9611      0.00000
      6       0.2571      0.00000
      7       0.5236      0.00000
      8       0.7986      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  -4.108   0.013  -0.009   0.000
 -4.108  -7.007   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
  3.776  -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      0.3487: real time      0.3483
    FORLOC:  cpu time      0.0279: real time      0.0279
    FORNL :  cpu time      0.0309: real time      0.0308
    STRESS:  cpu time      0.2982: real time      0.2980
    FORCOR:  cpu time      0.1177: real time      0.1175
    FORHAR:  cpu time      0.0348: real time      0.0347
    MIXING:  cpu time      0.2028: real time      0.2025
    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     0.12978     0.12978     0.12978
  Ewald     -36.43713    84.24947    30.67001    -0.00000     0.00000    -0.00000
  Hartree   146.41815   167.78540   158.59960    -0.00000     0.00000    -0.00000
  E(xc)     -36.42720   -35.93470   -36.13028    -0.00000     0.00000    -0.00000
  Local    -219.19225  -325.55719  -277.82602     0.00000    -0.00000     0.00000
  n-local   -30.89695   -30.20078   -31.03776    -0.00000    -0.00000    -0.00000
  augment     8.17583     5.78359     6.74598     0.00000    -0.00000     0.00000
  Kinetic   168.18245   133.70419   148.77383     0.00000    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04732    -0.04025    -0.07487     0.00000     0.00000     0.00000
  in kB      -0.04388    -0.03731    -0.06942     0.00000     0.00000     0.00000
  external pressure =       -0.05 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1728.00
      direct lattice vectors                 reciprocal lattice vectors
    12.000000000  0.000000000  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000 12.000000000  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000 12.000000000     0.000000000  0.000000000  0.083333333

  length of vectors
    12.000000000 12.000000000 12.000000000     0.083333333  0.083333333  0.083333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.260E-05 -.714E+02 0.511E+02   0.342E-05 0.781E+02 -.560E+02   0.662E-23 -.674E+01 0.488E+01   -.559E-11 -.280E-04 0.106E-05
   -.261E-05 0.714E+02 0.511E+02   0.343E-05 -.781E+02 -.560E+02   0.000E+00 0.674E+01 0.488E+01   -.559E-11 0.280E-04 0.106E-05
   0.268E-04 0.851E-05 -.629E+02   -.685E-05 0.231E-05 0.112E+03   0.000E+00 0.000E+00 -.491E+02   -.693E-10 -.324E-10 -.335E-03
 -----------------------------------------------------------------------------------------------
   0.216E-04 0.944E-05 0.394E+02   -.829E-17 -.150E-13 0.284E-13   0.662E-23 0.000E+00 -.394E+02   -.805E-10 -.340E-10 -.333E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.00000      6.76744      5.70191        -0.000000      0.009593      0.007741
      6.00000      5.23256      5.70191        -0.000000     -0.009593      0.007741
      6.00000      6.00000      6.29809         0.000000      0.000000     -0.015481
 -----------------------------------------------------------------------------------
    total drift:                                0.000022      0.000009      0.000158


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.23534642 eV

  energy  without entropy=      -14.23534642  energy(sigma->0) =      -14.23534642
 


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


    POTLOK:  cpu time      0.2174: real time      0.2172


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


     LOOP+:  cpu time     13.3968: real time     13.3823
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   723561. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       8920. kBytes
   fftplans                                :     243296. kBytes
   grid                                    :     434847. kBytes
   one-center                              :          9. kBytes
   wavefun                                 :       6489. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       20.937
                            User time (sec):       18.736
                          System time (sec):        2.201
                         Elapsed time (sec):       21.918
  
                   Maximum memory used (kb):     2187992.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       755365
                          Major page faults:            1
                 Voluntary context switches:         3861
