 vasp.6.6.1 17Jul2026 (build Sep 20 2026 13:36:06) complex                       
 executed on              LinuxNV date 2026.11.12  21:38:32
 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 = H2 constrained BlueMoon
   ENCUT = 520
   EDIFF = 1e-6
   PREC = Accurate
   ALGO = Normal
   NELM = 100
   LREAL = .FALSE.
   LASPH = .TRUE.
   ISYM = 0
   ISPIN = 1
   NBANDS = 16
   ISMEAR = 0
   SIGMA = .01
   IBRION = -1
   NSW = 0
   ISIF = 2
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   LH5 = .FALSE.

 POTCAR:    PAW_PBE H 15Jun2001                   
 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
 
  PAW_PBE H 15Jun2001                   :
 energy of atom  1       EATOM=  -12.4884
 kinetic energy error for atom=    0.0014 (will be added to EATOM!!)
 
 
 POSCAR: H2 constrained radial coordinate
  positions in cartesian coordinates
  No initial velocities read in


 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  0.500  0.455-
   2  0.500  0.500  0.545-
 

IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.


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

                                     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)
     0.500000000  0.500000000  0.455000000
     0.500000000  0.500000000  0.545000000

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

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

 
 
 KPOINTS: H2 Gamma                                

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=     16
   number of dos      NEDOS =    301   number of ions     NIONS =      2
   non local maximal  LDIM  =      3   non local SUM 2l+1 LMDIM =      5
   total plane-waves  NPLWV = 512000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   2688
   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
   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 =  H2 constrained BlueMoon                 
 POSCAR =  H2 constrained radial coordinate        

 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  =  520.0 eV  38.22 Ry    6.18 a.u.  18.59 18.59 18.59*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  400.0 eV  augmentation charge cutoff
   NELM   =    100;   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

 Ewald summation
   EWALD_CUTOFF =   4.00

 Ionic relaxation
   EDIFFG = 0.1E-04   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   =      0    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
  Ionic Valenz
   ZVAL   =   1.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =       2.0000    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  =   0.01  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 =  0.16E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =     500.00      3374.17
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.206261  0.389778  0.578844  0.042544
  Thomas-Fermi vector in A             =   0.968418
 
 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            15
 reciprocal scheme for non local part
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.01


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


  energy-cutoff  :      520.00
  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: H2 Gamma                                
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: H2 Gamma                                
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.50000000  0.50000000  0.45500000
   0.50000000  0.50000000  0.54500000
 
 position of ions in cartesian coordinates  (Angst):
   5.00000000  5.00000000  4.55000000
   5.00000000  5.00000000  5.45000000
 


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


 k-point     1 :   0.0000 0.0000 0.0000  plane waves:   26961

 maximum and minimum number of plane-waves per node :     26961    26961

 maximum number of plane-waves:     26961
 maximum index in each direction: 
   IXMAX=   18   IYMAX=   18   IZMAX=   18
   IXMIN=  -18   IYMIN=  -18   IZMIN=  -18


 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   398775. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       1941. kBytes
   fftplans                                :     141100. kBytes
   grid                                    :     218828. kBytes
   one-center                              :          2. kBytes
   wavefun                                 :       6904. kBytes
 
     INWAV:  cpu time      0.0001: real time      0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 37   NGY = 37   NGZ = 37
  (NGX  =160   NGY  =160   NGZ  =160)
  gives a total of  50653 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron       2.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          2429 (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      0.0013: real time      0.0013


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




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


    POTLOK:  cpu time      0.1169: real time      0.1170
    SETDIJ:  cpu time      0.0651: real time      0.0651
     EDDAV:  cpu time      0.2980: real time      0.2984
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.4802: real time      0.4806

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1134174E+01  (-0.5055812E+02)
 number of electron       2.0000000 magnetization 
 augmentation part        2.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85319023
  -Hartree energ DENC   =       -19.75580802
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.25304311
  PAW double counting   =         4.26805487       -4.28581044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -16.18218177
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.13417440 eV

  energy without entropy =        1.13417440  energy(sigma->0) =        1.13417440


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




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


     EDDAV:  cpu time      0.0513: real time      0.0532
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0514: real time      0.0533

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.7568429E+01  (-0.7537255E+01)
 number of electron       2.0000000 magnetization 
 augmentation part        2.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85319023
  -Hartree energ DENC   =       -19.75580802
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.25304311
  PAW double counting   =         4.26805487       -4.28581044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -23.75061090
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.43425473 eV

  energy without entropy =       -6.43425473  energy(sigma->0) =       -6.43425473


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




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


     EDDAV:  cpu time      0.0669: real time      0.0669
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0670: real time      0.0670

 eigenvalue-minimisations  :    56
 total energy-change (2. order) :-0.4711698E+00  (-0.4711346E+00)
 number of electron       2.0000000 magnetization 
 augmentation part        2.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85319023
  -Hartree energ DENC   =       -19.75580802
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.25304311
  PAW double counting   =         4.26805487       -4.28581044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -24.22178066
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.90542449 eV

  energy without entropy =       -6.90542449  energy(sigma->0) =       -6.90542449


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




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


     EDDAV:  cpu time      0.0428: real time      0.0428
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.0429: real time      0.0429

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3738625E-03  (-0.3738621E-03)
 number of electron       2.0000000 magnetization 
 augmentation part        2.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85319023
  -Hartree energ DENC   =       -19.75580802
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.25304311
  PAW double counting   =         4.26805487       -4.28581044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -24.22215452
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.90579835 eV

  energy without entropy =       -6.90579835  energy(sigma->0) =       -6.90579835


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




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


     EDDAV:  cpu time      0.0573: real time      0.0574
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1702: real time      0.1703
    MIXING:  cpu time      0.1185: real time      0.1185
    --------------------------------------------
      LOOP:  cpu time      0.3462: real time      0.3463

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1512077E-05  (-0.1512076E-05)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0388655 magnetization 

 Broyden mixing:
  rms(total) = 0.33552E+00    rms(broyden)= 0.33550E+00
  rms(prec ) = 0.44266E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85319023
  -Hartree energ DENC   =       -19.75580802
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.25304311
  PAW double counting   =         4.26805487       -4.28581044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -24.22215604
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.90579987 eV

  energy without entropy =       -6.90579987  energy(sigma->0) =       -6.90579987


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




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


    POTLOK:  cpu time      0.0767: real time      0.0768
    SETDIJ:  cpu time      0.0687: real time      0.0689
     EDDAV:  cpu time      0.0575: real time      0.0575
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1168: real time      0.1168
    MIXING:  cpu time      0.1147: real time      0.1148
    --------------------------------------------
      LOOP:  cpu time      0.4344: real time      0.4348

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.2686664E+00  (-0.1320764E-01)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0376460 magnetization 

 Broyden mixing:
  rms(total) = 0.18632E+00    rms(broyden)= 0.18632E+00
  rms(prec ) = 0.25075E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2214
  2.2214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85319023
  -Hartree energ DENC   =       -21.62316460
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.51878023
  PAW double counting   =         8.30729858       -8.33332500
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -22.34359932
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.63713345 eV

  energy without entropy =       -6.63713345  energy(sigma->0) =       -6.63713345


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




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


    POTLOK:  cpu time      0.0553: real time      0.0553
    SETDIJ:  cpu time      0.0636: real time      0.0637
     EDDAV:  cpu time      0.0494: real time      0.0494
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1173: real time      0.1173
    MIXING:  cpu time      0.1237: real time      0.1237
    --------------------------------------------
      LOOP:  cpu time      0.4092: real time      0.4094

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1569666E+00  (-0.3257557E-01)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0357286 magnetization 

 Broyden mixing:
  rms(total) = 0.22594E-01    rms(broyden)= 0.22583E-01
  rms(prec ) = 0.33127E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5770
  2.5770  2.5770

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85319023
  -Hartree energ DENC   =       -24.53290065
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.94137179
  PAW double counting   =        15.73390181      -15.77246663
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.68694978
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48016681 eV

  energy without entropy =       -6.48016681  energy(sigma->0) =       -6.48016681


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




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


    POTLOK:  cpu time      0.0643: real time      0.0644
    SETDIJ:  cpu time      0.0635: real time      0.0635
     EDDAV:  cpu time      0.0424: real time      0.0424
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1173: real time      0.1175
    MIXING:  cpu time      0.1158: real time      0.1158
    --------------------------------------------
      LOOP:  cpu time      0.4034: real time      0.4037

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1985871E-02  (-0.3527917E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0357691 magnetization 

 Broyden mixing:
  rms(total) = 0.16401E-01    rms(broyden)= 0.16400E-01
  rms(prec ) = 0.23915E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0600
  0.9616  2.9249  2.2934

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85319023
  -Hartree energ DENC   =       -24.51730680
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.92811820
  PAW double counting   =        14.83802047      -14.87266760
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.69519361
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48215268 eV

  energy without entropy =       -6.48215268  energy(sigma->0) =       -6.48215268


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




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


    POTLOK:  cpu time      0.0548: real time      0.0550
    SETDIJ:  cpu time      0.0647: real time      0.0647
     EDDAV:  cpu time      0.0572: real time      0.0572
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1292: real time      0.1310
    MIXING:  cpu time      0.1159: real time      0.1159
    --------------------------------------------
      LOOP:  cpu time      0.4219: real time      0.4238

 eigenvalue-minimisations  :    48
 total energy-change (2. order) : 0.2329484E-02  (-0.2918962E-03)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355995 magnetization 

 Broyden mixing:
  rms(total) = 0.29954E-02    rms(broyden)= 0.29940E-02
  rms(prec ) = 0.73801E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6580
  4.2452  0.9792  3.1122  2.2955

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85319023
  -Hartree energ DENC   =       -24.84888775
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97304070
  PAW double counting   =        15.57297511      -15.60860190
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.40522602
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.47982320 eV

  energy without entropy =       -6.47982320  energy(sigma->0) =       -6.47982320


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




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


    POTLOK:  cpu time      0.0550: real time      0.0551
    SETDIJ:  cpu time      0.0635: real time      0.0635
     EDDAV:  cpu time      0.0426: real time      0.0426
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1155: real time      0.1157
    MIXING:  cpu time      0.1182: real time      0.1182
    --------------------------------------------
      LOOP:  cpu time      0.3948: real time      0.3952

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2362844E-02  (-0.7802950E-04)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355652 magnetization 

 Broyden mixing:
  rms(total) = 0.21202E-02    rms(broyden)= 0.21199E-02
  rms(prec ) = 0.32423E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2456
  4.3733  2.7505  2.3207  0.8919  0.8919

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85319023
  -Hartree energ DENC   =       -24.95298793
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.98011645
  PAW double counting   =        15.51750269      -15.55366813
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31002577
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48218604 eV

  energy without entropy =       -6.48218604  energy(sigma->0) =       -6.48218604


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




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


    POTLOK:  cpu time      0.0552: real time      0.0553
    SETDIJ:  cpu time      0.0637: real time      0.0637
     EDDAV:  cpu time      0.0496: real time      0.0496
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1170: real time      0.1170
    MIXING:  cpu time      0.1180: real time      0.1181
    --------------------------------------------
      LOOP:  cpu time      0.4036: real time      0.4037

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2896418E-03  (-0.8642274E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355544 magnetization 

 Broyden mixing:
  rms(total) = 0.11717E-02    rms(broyden)= 0.11716E-02
  rms(prec ) = 0.24824E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7824
  5.7767  3.8291  2.8782  2.2371  0.9866  0.9866

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85319023
  -Hartree energ DENC   =       -24.95970920
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.98058412
  PAW double counting   =        15.52521825      -15.56119949
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.30424602
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48247568 eV

  energy without entropy =       -6.48247568  energy(sigma->0) =       -6.48247568


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




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


    POTLOK:  cpu time      0.0550: real time      0.0551
    SETDIJ:  cpu time      0.0637: real time      0.0637
     EDDAV:  cpu time      0.0424: real time      0.0424
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1284: real time      0.1284
    MIXING:  cpu time      0.1461: real time      0.1463
    --------------------------------------------
      LOOP:  cpu time      0.4356: real time      0.4360

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1603778E-02  (-0.4019504E-04)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355602 magnetization 

 Broyden mixing:
  rms(total) = 0.69647E-03    rms(broyden)= 0.69647E-03
  rms(prec ) = 0.99306E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5237
  5.5874  3.8704  2.4106  2.2570  1.0453  0.9841  1.5109

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85319023
  -Hartree energ DENC   =       -24.93797982
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97560521
  PAW double counting   =        15.49502335      -15.53074232
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.32286253
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48407946 eV

  energy without entropy =       -6.48407946  energy(sigma->0) =       -6.48407946


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




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


    POTLOK:  cpu time      0.0682: real time      0.0683
    SETDIJ:  cpu time      0.0633: real time      0.0633
     EDDAV:  cpu time      0.0570: real time      0.0570
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1446: real time      0.1446
    MIXING:  cpu time      0.1449: real time      0.1450
    --------------------------------------------
      LOOP:  cpu time      0.4781: real time      0.4782

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1629360E-03  (-0.5421859E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355575 magnetization 

 Broyden mixing:
  rms(total) = 0.79598E-03    rms(broyden)= 0.79598E-03
  rms(prec ) = 0.94985E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8546
  7.1528  4.5703  3.0171  3.0171  2.2290  0.9949  0.9949  0.8606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85319023
  -Hartree energ DENC   =       -24.94272973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97604809
  PAW double counting   =        15.50153166      -15.53747239
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31849669
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48424240 eV

  energy without entropy =       -6.48424240  energy(sigma->0) =       -6.48424240


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




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


    POTLOK:  cpu time      0.0558: real time      0.0559
    SETDIJ:  cpu time      0.0635: real time      0.0635
     EDDAV:  cpu time      0.0424: real time      0.0442
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1356: real time      0.1356
    MIXING:  cpu time      0.1219: real time      0.1222
    --------------------------------------------
      LOOP:  cpu time      0.4193: real time      0.4214

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8126078E-04  (-0.7228186E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355565 magnetization 

 Broyden mixing:
  rms(total) = 0.20400E-03    rms(broyden)= 0.20400E-03
  rms(prec ) = 0.25394E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0570
  8.1825  4.8857  3.9673  2.6253  2.6253  2.2197  1.0126  0.9973  0.9973

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85319023
  -Hartree energ DENC   =       -24.94413119
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97606404
  PAW double counting   =        15.49904608      -15.53490818
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31727106
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48432366 eV

  energy without entropy =       -6.48432366  energy(sigma->0) =       -6.48432366


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




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


    POTLOK:  cpu time      0.0552: real time      0.0553
    SETDIJ:  cpu time      0.0635: real time      0.0636
     EDDAV:  cpu time      0.0571: real time      0.0572
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1154: real time      0.1154
    MIXING:  cpu time      0.1235: real time      0.1235
    --------------------------------------------
      LOOP:  cpu time      0.4149: real time      0.4151

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2252493E-04  (-0.1094634E-06)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355564 magnetization 

 Broyden mixing:
  rms(total) = 0.92785E-04    rms(broyden)= 0.92785E-04
  rms(prec ) = 0.10850E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9202
  8.4285  5.1848  3.8454  2.9881  2.4724  2.2099  1.0912  1.0260  0.9777  0.9777

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85319023
  -Hartree energ DENC   =       -24.94471930
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97605733
  PAW double counting   =        15.49970918      -15.53555088
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31671917
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434618 eV

  energy without entropy =       -6.48434618  energy(sigma->0) =       -6.48434618


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




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


    POTLOK:  cpu time      0.0552: real time      0.0553
    SETDIJ:  cpu time      0.0637: real time      0.0637
     EDDAV:  cpu time      0.0426: real time      0.0426
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1157: real time      0.1158
    MIXING:  cpu time      0.1245: real time      0.1245
    --------------------------------------------
      LOOP:  cpu time      0.4020: real time      0.4021

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3006156E-05  (-0.1143410E-07)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355568 magnetization 

 Broyden mixing:
  rms(total) = 0.31136E-04    rms(broyden)= 0.31136E-04
  rms(prec ) = 0.39886E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0012
  8.6388  5.3387  4.1944  3.3113  2.8544  2.2105  2.4395  1.0440  0.9876  0.9968
  0.9968

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85319023
  -Hartree energ DENC   =       -24.94379517
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97592485
  PAW double counting   =        15.49889958      -15.53472201
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31753310
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48434919 eV

  energy without entropy =       -6.48434919  energy(sigma->0) =       -6.48434919


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




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


    POTLOK:  cpu time      0.0550: real time      0.0552
    SETDIJ:  cpu time      0.0638: real time      0.0638
     EDDAV:  cpu time      0.0424: real time      0.0424
       DOS:  cpu time      0.0001: real time      0.0001
    CHARGE:  cpu time      0.1155: real time      0.1156
    MIXING:  cpu time      0.1251: real time      0.1252
    --------------------------------------------
      LOOP:  cpu time      0.4019: real time      0.4022

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1251619E-05  (-0.3681318E-08)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355566 magnetization 

 Broyden mixing:
  rms(total) = 0.68790E-05    rms(broyden)= 0.68788E-05
  rms(prec ) = 0.97830E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8360
  8.6327  5.3541  4.1876  3.3051  2.8391  2.2004  2.4257  1.0909  1.0158  0.9761
  1.0025  1.0025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85319023
  -Hartree energ DENC   =       -24.94419229
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97598435
  PAW double counting   =        15.49975034      -15.53557839
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31719111
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435044 eV

  energy without entropy =       -6.48435044  energy(sigma->0) =       -6.48435044


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




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


    POTLOK:  cpu time      0.0552: real time      0.0553
    SETDIJ:  cpu time      0.0640: real time      0.0640
     EDDAV:  cpu time      0.0495: real time      0.0495
       DOS:  cpu time      0.0001: real time      0.0001
    --------------------------------------------
      LOOP:  cpu time      0.1688: real time      0.1689

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1067829E-06  (-0.1039986E-09)
 number of electron       2.0000001 magnetization 
 augmentation part        0.0355566 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =         7.85319023
  -Hartree energ DENC   =       -24.94407050
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.97596717
  PAW double counting   =        15.49937794      -15.53520549
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -19.31729632
  atomic energy  EATOM  =        24.97394176
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.48435055 eV

  energy without entropy =       -6.48435055  energy(sigma->0) =       -6.48435055


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.0601       2 -41.0601
 
 
 
 E-fermi :  -9.5846     XC(G=0):  -0.4123     alpha+bet : -0.0552

 val. band max:       -9.6586481601   @ k =   0.0000   0.0000   0.0000
 cond. band min:      -0.2047746013   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      9.4538735588
 Fermi energy:        -9.5845509761

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.6586      2.00000
      2      -0.2048      0.00000
      3      -0.1791      0.00000
      4       0.8883      0.00000
      5       0.8883      0.00000
      6       1.3255      0.00000
      7       1.3620      0.00000
      8       1.3953      0.00000
      9       1.7446      0.00000
     10       2.2445      0.00000
     11       2.2445      0.00000
     12       2.6636      0.00000
     13       2.6636      0.00000
     14       2.7079      0.00000
     15       2.8317      0.00000
     16       2.8648      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
 -2.340  -4.032   0.000  -0.005  -0.000
 -4.032  -6.860   0.000  -0.011  -0.000
  0.000   0.000  -0.344  -0.000   0.000
 -0.005  -0.011  -0.000  -0.333   0.000
 -0.000  -0.000   0.000   0.000  -0.344
 total augmentation occupancy for first ion, spin component:            1
  2.518  -0.368  -0.000   0.246   0.000
 -0.368   0.054   0.000  -0.036  -0.000
 -0.000   0.000   0.000  -0.000  -0.000
  0.246  -0.036  -0.000   0.024   0.000
  0.000  -0.000  -0.000   0.000   0.000


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


    CHARGE:  cpu time      0.1596: real time      0.1596
    FORLOC:  cpu time      0.0109: real time      0.0109
    FORNL :  cpu time      0.0193: real time      0.0193
    STRESS:  cpu time      0.1096: real time      0.1115
    FORHAR:  cpu time      0.0162: real time      0.0162
    MIXING:  cpu time      0.1335: real time      0.1335
    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     0.00974     0.00974     0.00974
  Ewald      -2.73600    -2.73600    13.32519     0.00000    -0.00000    -0.00000
  Hartree     7.42712     7.42712    10.08983    -0.00000    -0.00000    -0.00000
  E(xc)      -5.61043    -5.61043    -5.37715    -0.00000    -0.00000    -0.00000
  Local     -13.81940   -13.81940   -27.84455     0.00000     0.00000     0.00000
  n-local    -4.61056    -4.61056    -5.18578     0.00000     0.00000     0.00000
  augment     0.23237     0.23237     0.20493     0.00000     0.00000     0.00000
  Kinetic    19.08393    19.08393    11.78216     0.00000     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02323    -0.02323    -2.99564     0.00000     0.00000    -0.00000
  in kB      -0.03722    -0.03722    -4.79955     0.00000     0.00000    -0.00000
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  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
 -----------------------------------------------------------------------------------------------
   -.298E-08 0.143E-08 0.176E+02   -.457E-18 0.146E-17 -.177E+02   -.937E-09 0.356E-09 0.343E+01   0.426E-08 -.188E-08 0.222E-05
   -.318E-08 0.142E-08 -.176E+02   -.503E-18 -.255E-17 0.177E+02   -.109E-08 0.358E-09 -.343E+01   0.410E-08 -.194E-08 0.848E-05
 -----------------------------------------------------------------------------------------------
   -.616E-08 0.285E-08 -.144E-04   -.960E-18 -.109E-17 0.000E+00   -.202E-08 0.713E-09 -.118E-05   0.836E-08 -.382E-08 0.107E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.00000      5.00000      4.55000         0.000000      0.000000      3.308073
      5.00000      5.00000      5.45000        -0.000000     -0.000000     -3.308073
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000005


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.48435055 eV

  energy  without entropy=       -6.48435055  energy(sigma->0) =       -6.48435055
 


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


    POTLOK:  cpu time      0.1784: real time      0.1785


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


     LOOP+:  cpu time      6.8968: real time      6.9097
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   398775. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       1941. kBytes
   fftplans                                :     141100. kBytes
   grid                                    :     218828. kBytes
   one-center                              :          2. kBytes
   wavefun                                 :       6904. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       10.478
                            User time (sec):        8.689
                          System time (sec):        1.789
                         Elapsed time (sec):       10.630
  
                   Maximum memory used (kb):     1945924.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       759099
                          Major page faults:            0
                 Voluntary context switches:         3084
