 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-10
   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  0.577  0.470-   3 0.97
   2  0.500  0.423  0.470-   3 0.97
   3  0.500  0.500  0.530-   2 0.97   1 0.97
 
  LATTYP: Found a simple cubic cell.
 ALAT       =    10.0000000000
  
  Lattice vectors:
  
 A1 = (  10.0000000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  10.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  10.0000000000)


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 :    1000.0000

  direct lattice vectors                    reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000

  position of ions in fractional coordinates (direct lattice)
     0.500000002  0.576744424  0.470191268
     0.500000002  0.423255576  0.470191269
     0.499999998  0.499999999  0.529808732

  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)
     0.100000000  0.000000000  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.100000000  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.100000000     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.100000000  0.100000000  0.100000000

  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 = 512000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   6841
   dimension x,y,z NGX =    80 NGY =   80 NGZ =   80
   dimension x,y,z NGXF=   160 NGYF=  160 NGZF=  160
   support grid    NGXF=   160 NGYF=  160 NGZF=  160
   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-10                               
 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.  19.12 19.12 19.12*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=  -0.229E-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.               =     333.33      2249.44
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.327420  0.618734  1.458594  0.107204
  Thomas-Fermi vector in A             =   1.220131
 
 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 :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 
 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  0.57674442  0.47019127
   0.50000000  0.42325558  0.47019127
   0.50000000  0.50000000  0.52980873
 
 position of ions in cartesian coordinates  (Angst):
   5.00000002  5.76744424  4.70191268
   5.00000002  4.23255576  4.70191269
   4.99999998  4.99999999  5.29808732
 


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


 k-point     1 :   0.0000 0.0000 0.0000  plane waves:   29279

 maximum and minimum number of plane-waves per node :     29279    29279

 maximum number of plane-waves:     29279
 maximum index in each direction: 
   IXMAX=   19   IYMAX=   19   IZMAX=   19
   IXMIN=  -19   IYMIN=  -19   IZMIN=  -19


 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   432018. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       5153. kBytes
   fftplans                                :     141100. kBytes
   grid                                    :     252006. kBytes
   one-center                              :          9. kBytes
   wavefun                                 :       3750. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0002
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 39   NGY = 39   NGZ = 39
  (NGX  =160   NGY  =160   NGZ  =160)
  gives a total of  59319 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=   0.177
 Maximum number of real-space cells   3x   3x   3
 Maximum number of reciprocal cells   3x   3x   3

    FEWALD:  cpu time      0.0018: real time      0.0017


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




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


    POTLOK:  cpu time      0.1018: real time      0.1148
    SETDIJ:  cpu time      0.0989: real time      0.0987
     EDDAV:  cpu time      0.2745: real time      0.2779
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.4754: real time      0.4915

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.8444051E+02  (-0.1683279E+03)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.22425129
  Ewald energy   TEWEN  =        56.86717201
  -Hartree energ DENC   =      -416.84648811
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.18199046
  PAW double counting   =       350.81753176     -352.63395800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -43.50454252
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        84.44050508 eV

  energy without entropy =       84.44050508  energy(sigma->0) =       84.44050508


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




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


     EDDAV:  cpu time      0.0256: real time      0.0257
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0257: real time      0.0257

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.5334058E+02  (-0.5334058E+02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.22425129
  Ewald energy   TEWEN  =        56.86717201
  -Hartree energ DENC   =      -416.84648811
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.18199046
  PAW double counting   =       350.81753176     -352.63395800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -96.84512368
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        31.09992392 eV

  energy without entropy =       31.09992392  energy(sigma->0) =       31.09992392


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




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


     EDDAV:  cpu time      0.0332: real time      0.0332
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0332: real time      0.0332

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.4422456E+02  (-0.4422456E+02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.22425129
  Ewald energy   TEWEN  =        56.86717201
  -Hartree energ DENC   =      -416.84648811
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.18199046
  PAW double counting   =       350.81753176     -352.63395800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -141.06968373
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.12463614 eV

  energy without entropy =      -13.12463614  energy(sigma->0) =      -13.12463614


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




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


     EDDAV:  cpu time      0.0251: real time      0.0251
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0251: real time      0.0251

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.3138543E+01  (-0.3138543E+01)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.22425129
  Ewald energy   TEWEN  =        56.86717201
  -Hartree energ DENC   =      -416.84648811
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.18199046
  PAW double counting   =       350.81753176     -352.63395800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -144.20822632
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.26317873 eV

  energy without entropy =      -16.26317873  energy(sigma->0) =      -16.26317873


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




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


     EDDAV:  cpu time      0.0332: real time      0.0330
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1753: real time      0.1754
    MIXING:  cpu time      0.1203: real time      0.1202
    --------------------------------------------
      LOOP:  cpu time      0.3289: real time      0.3286

 eigenvalue-minimisations  :    24
 total energy-change (2. order) :-0.2209781E-01  (-0.2209781E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        0.8379503 magnetization 

 Broyden mixing:
  rms(total) = 0.79795E+00    rms(broyden)= 0.79755E+00
  rms(prec ) = 0.10743E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.22425129
  Ewald energy   TEWEN  =        56.86717201
  -Hartree energ DENC   =      -416.84648811
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        32.18199046
  PAW double counting   =       350.81753176     -352.63395800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -144.23032413
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.28527654 eV

  energy without entropy =      -16.28527654  energy(sigma->0) =      -16.28527654


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




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


    POTLOK:  cpu time      0.0757: real time      0.0757
    SETDIJ:  cpu time      0.0995: real time      0.0994
     EDDAV:  cpu time      0.0246: real time      0.0246
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1321: real time      0.1319
    MIXING:  cpu time      0.1211: real time      0.1211
    --------------------------------------------
      LOOP:  cpu time      0.4531: real time      0.4527

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1882927E+01  (-0.9731873E+00)
 number of electron       8.0000001 magnetization 
 augmentation part        0.6978290 magnetization 

 Broyden mixing:
  rms(total) = 0.32602E+00    rms(broyden)= 0.32586E+00
  rms(prec ) = 0.38632E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9120
  0.9120

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.22425129
  Ewald energy   TEWEN  =        56.86717201
  -Hartree energ DENC   =      -441.02717010
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.52746556
  PAW double counting   =       444.41935998     -446.60257562
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -119.14540126
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.40234998 eV

  energy without entropy =      -14.40234998  energy(sigma->0) =      -14.40234998


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




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


    POTLOK:  cpu time      0.0758: real time      0.0757
    SETDIJ:  cpu time      0.0991: real time      0.0990
     EDDAV:  cpu time      0.0411: real time      0.0411
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1518: real time      0.1514
    MIXING:  cpu time      0.1224: real time      0.1223
    --------------------------------------------
      LOOP:  cpu time      0.4902: real time      0.4896

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1006083E+00  (-0.1081295E-01)
 number of electron       8.0000001 magnetization 
 augmentation part        0.6958347 magnetization 

 Broyden mixing:
  rms(total) = 0.20154E+00    rms(broyden)= 0.20153E+00
  rms(prec ) = 0.24401E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7215
  1.0252  2.4178

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.22425129
  Ewald energy   TEWEN  =        56.86717201
  -Hartree energ DENC   =      -444.39782036
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.70297806
  PAW double counting   =       486.92168295     -489.06473635
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -115.88981742
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.30174165 eV

  energy without entropy =      -14.30174165  energy(sigma->0) =      -14.30174165


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




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


    POTLOK:  cpu time      0.0562: real time      0.0562
    SETDIJ:  cpu time      0.0990: real time      0.0988
     EDDAV:  cpu time      0.0246: real time      0.0246
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1408: real time      0.1405
    MIXING:  cpu time      0.1225: real time      0.1224
    --------------------------------------------
      LOOP:  cpu time      0.4432: real time      0.4427

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.8620131E-01  (-0.6880193E-02)
 number of electron       8.0000001 magnetization 
 augmentation part        0.6950879 magnetization 

 Broyden mixing:
  rms(total) = 0.20981E-01    rms(broyden)= 0.20976E-01
  rms(prec ) = 0.46506E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4781
  2.3995  1.0174  1.0174

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.22425129
  Ewald energy   TEWEN  =        56.86717201
  -Hartree energ DENC   =      -449.84670622
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.00944486
  PAW double counting   =       555.64097232     -557.73860204
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.70662073
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.21554034 eV

  energy without entropy =      -14.21554034  energy(sigma->0) =      -14.21554034


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




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


    POTLOK:  cpu time      0.0753: real time      0.0753
    SETDIJ:  cpu time      0.0996: real time      0.0996
     EDDAV:  cpu time      0.0413: real time      0.0413
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1376: real time      0.1373
    MIXING:  cpu time      0.1251: real time      0.1250
    --------------------------------------------
      LOOP:  cpu time      0.4790: real time      0.4785

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2019312E-02  (-0.6596275E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.6916629 magnetization 

 Broyden mixing:
  rms(total) = 0.15640E-01    rms(broyden)= 0.15638E-01
  rms(prec ) = 0.35341E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8709
  0.9882  0.9882  2.7536  2.7536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.22425129
  Ewald energy   TEWEN  =        56.86717201
  -Hartree energ DENC   =      -450.55543788
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.03348213
  PAW double counting   =       551.75532964     -553.85832813
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -110.01857688
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.21755965 eV

  energy without entropy =      -14.21755965  energy(sigma->0) =      -14.21755965


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




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


    POTLOK:  cpu time      0.0565: real time      0.0564
    SETDIJ:  cpu time      0.0991: real time      0.0991
     EDDAV:  cpu time      0.0246: real time      0.0246
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1394: real time      0.1392
    MIXING:  cpu time      0.1264: real time      0.1262
    --------------------------------------------
      LOOP:  cpu time      0.4462: real time      0.4456

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.6264275E-02  (-0.5648846E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.6931747 magnetization 

 Broyden mixing:
  rms(total) = 0.10003E-01    rms(broyden)= 0.10001E-01
  rms(prec ) = 0.17965E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7556
  3.3090  2.4153  0.9607  0.9607  1.1324

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.22425129
  Ewald energy   TEWEN  =        56.86717201
  -Hartree energ DENC   =      -451.14352353
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02846517
  PAW double counting   =       541.78497045     -543.87804794
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.44165955
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22382393 eV

  energy without entropy =      -14.22382393  energy(sigma->0) =      -14.22382393


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




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


    POTLOK:  cpu time      0.0771: real time      0.0771
    SETDIJ:  cpu time      0.1006: real time      0.1006
     EDDAV:  cpu time      0.0247: real time      0.0247
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1503: real time      0.1501
    MIXING:  cpu time      0.1272: real time      0.1269
    --------------------------------------------
      LOOP:  cpu time      0.4800: real time      0.4795

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.4179987E-02  (-0.4696969E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.6901850 magnetization 

 Broyden mixing:
  rms(total) = 0.77122E-02    rms(broyden)= 0.77091E-02
  rms(prec ) = 0.13819E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1588
  4.7904  2.8809  2.3690  1.0670  0.9227  0.9227

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.22425129
  Ewald energy   TEWEN  =        56.86717201
  -Hartree energ DENC   =      -451.82580049
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.05822652
  PAW double counting   =       545.35397336     -547.45227260
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -108.78810217
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.22800391 eV

  energy without entropy =      -14.22800391  energy(sigma->0) =      -14.22800391


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




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


    POTLOK:  cpu time      0.0564: real time      0.0564
    SETDIJ:  cpu time      0.0997: real time      0.0996
     EDDAV:  cpu time      0.0246: real time      0.0247
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1325: real time      0.1324
    MIXING:  cpu time      0.1301: real time      0.1298
    --------------------------------------------
      LOOP:  cpu time      0.4434: real time      0.4429

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.5474805E-02  (-0.2402686E-03)
 number of electron       8.0000001 magnetization 
 augmentation part        0.6914070 magnetization 

 Broyden mixing:
  rms(total) = 0.25303E-02    rms(broyden)= 0.25297E-02
  rms(prec ) = 0.47336E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0599
  4.7302  3.0607  2.4755  1.1419  1.1419  0.9345  0.9345

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.22425129
  Ewald energy   TEWEN  =        56.86717201
  -Hartree energ DENC   =      -451.68156986
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.03771380
  PAW double counting   =       545.22703214     -547.32127103
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -108.92135524
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23347872 eV

  energy without entropy =      -14.23347872  energy(sigma->0) =      -14.23347872


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




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


    POTLOK:  cpu time      0.0864: real time      0.0863
    SETDIJ:  cpu time      0.0995: real time      0.0994
     EDDAV:  cpu time      0.0415: real time      0.0415
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1413: real time      0.1411
    MIXING:  cpu time      0.1288: real time      0.1287
    --------------------------------------------
      LOOP:  cpu time      0.4975: real time      0.4971

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1898376E-02  (-0.3182680E-04)
 number of electron       8.0000001 magnetization 
 augmentation part        0.6916125 magnetization 

 Broyden mixing:
  rms(total) = 0.20645E-02    rms(broyden)= 0.20641E-02
  rms(prec ) = 0.30560E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3494
  6.4790  3.4439  2.7020  2.3361  1.0991  0.9287  0.9287  0.8778

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.22425129
  Ewald energy   TEWEN  =        56.86717201
  -Hartree energ DENC   =      -451.63995868
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.03422035
  PAW double counting   =       545.81628811     -547.91049572
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -108.96140264
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23537709 eV

  energy without entropy =      -14.23537709  energy(sigma->0) =      -14.23537709


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




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


    POTLOK:  cpu time      0.0760: real time      0.0759
    SETDIJ:  cpu time      0.0993: real time      0.0992
     EDDAV:  cpu time      0.0246: real time      0.0245
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1371: real time      0.1370
    MIXING:  cpu time      0.1518: real time      0.1515
    --------------------------------------------
      LOOP:  cpu time      0.4888: real time      0.4882

 eigenvalue-minimisations  :    16
 total energy-change (2. order) :-0.8323962E-03  (-0.8937765E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.6915658 magnetization 

 Broyden mixing:
  rms(total) = 0.90269E-03    rms(broyden)= 0.90265E-03
  rms(prec ) = 0.13627E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4515
  7.3384  3.9227  2.5260  2.5260  1.7717  1.1489  0.9337  0.9337  0.9626

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.22425129
  Ewald energy   TEWEN  =        56.86717201
  -Hartree energ DENC   =      -451.60563791
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.03096987
  PAW double counting   =       545.00975742     -547.10456572
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -108.99270462
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23620949 eV

  energy without entropy =      -14.23620949  energy(sigma->0) =      -14.23620949


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




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


    POTLOK:  cpu time      0.0765: real time      0.0763
    SETDIJ:  cpu time      0.0998: real time      0.0997
     EDDAV:  cpu time      0.0415: real time      0.0414
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1560: real time      0.1558
    MIXING:  cpu time      0.1314: real time      0.1312
    --------------------------------------------
      LOOP:  cpu time      0.5053: real time      0.5047

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2570778E-03  (-0.1351736E-05)
 number of electron       8.0000001 magnetization 
 augmentation part        0.6915814 magnetization 

 Broyden mixing:
  rms(total) = 0.38312E-03    rms(broyden)= 0.38311E-03
  rms(prec ) = 0.66301E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5349
  8.0060  4.4739  3.0935  2.5208  2.3343  0.9376  0.9376  1.0626  0.9916  0.9916

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.22425129
  Ewald energy   TEWEN  =        56.86717201
  -Hartree energ DENC   =      -451.58247398
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.02965151
  PAW double counting   =       544.81776778     -546.91199237
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.01539098
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23646657 eV

  energy without entropy =      -14.23646657  energy(sigma->0) =      -14.23646657


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




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


    POTLOK:  cpu time      0.0568: real time      0.0566
    SETDIJ:  cpu time      0.1001: real time      0.1000
     EDDAV:  cpu time      0.0416: real time      0.0415
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1415: real time      0.1414
    MIXING:  cpu time      0.1336: real time      0.1334
    --------------------------------------------
      LOOP:  cpu time      0.4735: real time      0.4730

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9560305E-04  (-0.8777515E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.6914765 magnetization 

 Broyden mixing:
  rms(total) = 0.31088E-03    rms(broyden)= 0.31078E-03
  rms(prec ) = 0.39523E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6657
  8.4576  5.1515  3.4669  2.8054  2.4439  2.0722  1.1102  0.9304  0.9304  0.9348
  1.0192

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.22425129
  Ewald energy   TEWEN  =        56.86717201
  -Hartree energ DENC   =      -451.60248911
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.03058445
  PAW double counting   =       544.81576410     -546.91000654
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -108.99638654
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23656217 eV

  energy without entropy =      -14.23656217  energy(sigma->0) =      -14.23656217


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




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


    POTLOK:  cpu time      0.0774: real time      0.0772
    SETDIJ:  cpu time      0.0996: real time      0.0995
     EDDAV:  cpu time      0.0412: real time      0.0411
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1441: real time      0.1440
    MIXING:  cpu time      0.1337: real time      0.1335
    --------------------------------------------
      LOOP:  cpu time      0.4961: real time      0.4955

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2851474E-04  (-0.2281068E-06)
 number of electron       8.0000001 magnetization 
 augmentation part        0.6915191 magnetization 

 Broyden mixing:
  rms(total) = 0.47947E-04    rms(broyden)= 0.47922E-04
  rms(prec ) = 0.71621E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6382
  8.6188  5.3298  3.6594  2.6823  2.6823  2.4535  1.2875  1.1191  0.9303  0.9303
  1.0149  0.9498

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.22425129
  Ewald energy   TEWEN  =        56.86717201
  -Hartree energ DENC   =      -451.59707389
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.03028050
  PAW double counting   =       544.90400339     -546.99829413
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.00147802
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23659069 eV

  energy without entropy =      -14.23659069  energy(sigma->0) =      -14.23659069


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




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


    POTLOK:  cpu time      0.0770: real time      0.0768
    SETDIJ:  cpu time      0.0996: real time      0.0996
     EDDAV:  cpu time      0.0413: real time      0.0413
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1313: real time      0.1312
    MIXING:  cpu time      0.1364: real time      0.1363
    --------------------------------------------
      LOOP:  cpu time      0.4857: real time      0.4852

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3566754E-05  (-0.1535414E-07)
 number of electron       8.0000001 magnetization 
 augmentation part        0.6915262 magnetization 

 Broyden mixing:
  rms(total) = 0.68347E-04    rms(broyden)= 0.68338E-04
  rms(prec ) = 0.84663E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6053
  8.7152  5.4048  3.8484  2.8789  2.4488  2.3345  2.3345  1.1068  0.9308  0.9308
  0.9933  0.9933  0.9490

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.22425129
  Ewald energy   TEWEN  =        56.86717201
  -Hartree energ DENC   =      -451.59643375
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.03022953
  PAW double counting   =       544.89778712     -546.99212391
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.00202471
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23659425 eV

  energy without entropy =      -14.23659425  energy(sigma->0) =      -14.23659425


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




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


    POTLOK:  cpu time      0.0775: real time      0.0772
    SETDIJ:  cpu time      0.1000: real time      0.0999
     EDDAV:  cpu time      0.0414: real time      0.0414
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1399: real time      0.1398
    MIXING:  cpu time      0.1366: real time      0.1365
    --------------------------------------------
      LOOP:  cpu time      0.4954: real time      0.4949

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1083295E-05  (-0.7086554E-08)
 number of electron       8.0000001 magnetization 
 augmentation part        0.6915170 magnetization 

 Broyden mixing:
  rms(total) = 0.89367E-05    rms(broyden)= 0.89165E-05
  rms(prec ) = 0.17012E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5801
  8.7240  5.5057  4.1224  3.0869  2.8237  2.4401  2.1615  1.3348  0.9309  0.9309
  1.0983  0.9388  1.0117  1.0117

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.22425129
  Ewald energy   TEWEN  =        56.86717201
  -Hartree energ DENC   =      -451.59798443
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.03033119
  PAW double counting   =       544.89671180     -546.99102795
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.00059742
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23659534 eV

  energy without entropy =      -14.23659534  energy(sigma->0) =      -14.23659534


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




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


    POTLOK:  cpu time      0.0758: real time      0.0756
    SETDIJ:  cpu time      0.1000: real time      0.0999
     EDDAV:  cpu time      0.0412: real time      0.0412
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.2171: real time      0.2168

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3486455E-06  (-0.1089958E-08)
 number of electron       8.0000001 magnetization 
 augmentation part        0.6915170 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.22425129
  Ewald energy   TEWEN  =        56.86717201
  -Hartree energ DENC   =      -451.59797450
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.03033281
  PAW double counting   =       544.89318174     -546.98750291
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -109.00060429
  atomic energy  EATOM  =       457.33454818
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.23659568 eV

  energy without entropy =      -14.23659568  energy(sigma->0) =      -14.23659568


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.7215
  (the norm of the test charge is              1.0000)
       1 -44.5562       2 -44.5562       3 -80.4702
 
 
 
 E-fermi :  -6.8290     XC(G=0):  -0.5436     alpha+bet : -0.1301

 val. band max:       -7.1222266463   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.9803411068   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      6.1418855395
 Fermi energy:        -6.8289826715

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.2033      2.00000
      2     -12.9875      2.00000
      3      -9.1873      2.00000
      4      -7.1222      2.00000
      5      -0.9803      0.00000
      6       0.5329      0.00000
      7       0.7430      0.00000
      8       1.1123      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
 -2.378  -4.107   0.013  -0.009   0.000
 -4.107  -7.005   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      0.2235: real time      0.2233
    FORLOC:  cpu time      0.0180: real time      0.0180
    FORNL :  cpu time      0.0205: real time      0.0205
    STRESS:  cpu time      0.1879: real time      0.1877
    FORCOR:  cpu time      0.0698: real time      0.0698
    FORHAR:  cpu time      0.0204: real time      0.0203
    MIXING:  cpu time      0.1400: real time      0.1399
    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     0.22425     0.22425     0.22425
  Ewald     -43.78601    77.19699    23.45616    -0.00000     0.00000    -0.00000
  Hartree   139.29000   160.77395   151.53323    -0.00000     0.00000    -0.00000
  E(xc)     -36.42764   -35.93511   -36.13072    -0.00000     0.00000    -0.00000
  Local    -204.80743  -311.58333  -263.64550     0.00000    -0.00000     0.00000
  n-local   -30.89851   -30.20254   -31.03939    -0.00000    -0.00000    -0.00000
  augment     8.17650     5.78416     6.74694    -0.00000    -0.00000     0.00000
  Kinetic   168.18337   133.70072   148.77513     0.00000    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04548    -0.04090    -0.07990     0.00000     0.00000     0.00000
  in kB      -0.07287    -0.06554    -0.12802     0.00000     0.00000     0.00000
  external pressure =       -0.09 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :     1000.00
      direct lattice vectors                 reciprocal lattice vectors
    10.000000000  0.000000000  0.000000000     0.100000000  0.000000000  0.000000000
     0.000000000 10.000000000  0.000000000     0.000000000  0.100000000  0.000000000
     0.000000000  0.000000000 10.000000000     0.000000000  0.000000000  0.100000000

  length of vectors
    10.000000000 10.000000000 10.000000000     0.100000000  0.100000000  0.100000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.259E-05 -.712E+02 0.510E+02   0.342E-05 0.780E+02 -.559E+02   0.000E+00 -.674E+01 0.488E+01   -.195E-11 -.266E-04 0.309E-04
   -.260E-05 0.712E+02 0.510E+02   0.342E-05 -.780E+02 -.559E+02   0.000E+00 0.674E+01 0.488E+01   -.196E-11 0.266E-04 0.309E-04
   0.267E-04 0.851E-05 -.627E+02   -.684E-05 0.231E-05 0.112E+03   0.000E+00 0.000E+00 -.491E+02   0.327E-10 0.125E-10 0.129E-03
 -----------------------------------------------------------------------------------------------
   0.216E-04 0.943E-05 0.393E+02   0.326E-16 0.103E-13 0.000E+00   0.000E+00 -.888E-15 -.393E+02   0.288E-10 0.989E-11 0.190E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.00000      5.76744      4.70191         0.000000      0.008005      0.006093
      5.00000      4.23256      4.70191         0.000000     -0.008005      0.006093
      5.00000      5.00000      5.29809        -0.000000      0.000000     -0.012186
 -----------------------------------------------------------------------------------
    total drift:                                0.000022      0.000009      0.000142


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.23659568 eV

  energy  without entropy=      -14.23659568  energy(sigma->0) =      -14.23659568
 


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


    POTLOK:  cpu time      0.1956: real time      0.1953


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


     LOOP+:  cpu time      8.7913: real time      8.7993
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   432018. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       5153. kBytes
   fftplans                                :     141100. kBytes
   grid                                    :     252006. kBytes
   one-center                              :          9. kBytes
   wavefun                                 :       3750. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       13.366
                            User time (sec):       11.184
                          System time (sec):        2.182
                         Elapsed time (sec):       14.316
  
                   Maximum memory used (kb):     1979476.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       733779
                          Major page faults:            5
                 Voluntary context switches:         2931
