 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 26 2024 21:30:50) complex          
  
 executed on             LinuxIFC date 2026.09.23  11:32:29
 running on    4 total cores
 distrk:  each k-point on    4 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   1 cores,    4 groups


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


 INCAR:
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE H 15Jun2001                   
   SHA256 =  030f79b5d3ab3cf0e668861823c8fb652ff669f3e15e46930bd03bfd63a607b6 H/
   COPYR  = (c) Copyright 15Jun2001 Georg Kresse                                
   COPYR  = This file is part of the software VASP. Any use, copying, and all ot
   COPYR  = If you do not have a valid VASP license, you may not use, copy or di
   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=    0.0098 (will be added to EATOM!!)
 
 
 POSCAR: H2 charge difference A                  
  positions in cartesian coordinates
  velocities in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.500  0.500  0.463-
 

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

 
 
 KPOINTS: Gamma for an isolated molecule in a peri

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 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 =      1
   non local maximal  LDIM  =      3   non local SUM 2l+1 LMDIM =      5
   total plane-waves  NPLWV = 373248
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   2013
   dimension x,y,z NGX =    72 NGY =   72 NGZ =   72
   dimension x,y,z NGXF=   144 NGYF=  144 NGZF=  144
   support grid    NGXF=   144 NGYF=  144 NGZF=  144
   ions per type =               1
   NGX,Y,Z   is equivalent  to a cutoff of  11.97, 11.97, 11.97 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  23.94, 23.94, 23.94 a.u.

 Based on PREC, I would recommend the following setting:
   dimension x,y,z NGX =    70 NGY =   70 NGZ =   70

 SYSTEM =  H fragment A in the H2 cell             
 POSCAR =  H2 charge difference A                  

 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  =      2    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      T    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  400.0 eV  29.40 Ry    5.42 a.u.  16.31 16.31 16.31*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  400.0 eV  augmentation charge cutoff
   NELM   =    100;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-07   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000
 Ionic relaxation
   EDIFFG = 0.1E-06   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      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 =****** mass=  -0.229E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =   1.00
  Ionic Valenz
   ZVAL   =   1.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =       1.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     0;   SIGMA  =   0.02  broadening in eV -4-tet -1-fermi 0-gaus

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

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.31E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =    1000.00      6748.33
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.163710  0.309367  0.364649  0.026801
  Thomas-Fermi vector in A             =   0.862763
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =     11    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

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

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field



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


 Static calculation
 charge density and potential will be updated during run
 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            7
 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  =   0.02


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


  energy-cutoff  :      400.00
  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: Gamma for an isolated molecule in a peri
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: Gamma for an isolated molecule in a peri
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.50000000  0.50000000  0.46300000
 
 position of ions in cartesian coordinates  (Angst):
   5.00000000  5.00000000  4.63000000
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   18037

 maximum and minimum number of plane-waves per node :     18037    18037

 maximum number of plane-waves:     18037
 maximum index in each direction: 
   IXMAX=   16   IYMAX=   16   IZMAX=   16
   IXMIN=  -16   IYMIN=  -16   IZMIN=  -16


 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   143420. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       1010. kBytes
   fftplans  :      26899. kBytes
   grid      :      84354. kBytes
   one-center:          2. kBytes
   wavefun   :       1155. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 33   NGY = 33   NGZ = 33
  (NGX  =144   NGY  =144   NGZ  =144)
  gives a total of  35937 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron       1.0000000 magnetization       1.0000000
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          431 (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


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


    POTLOK:  cpu time    0.9463: real time    0.9474
    SETDIJ:  cpu time    0.1769: real time    0.1770
     EDDAV:  cpu time    0.1640: real time    0.1641
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.2874: real time    1.2887

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1127077E+01  (-0.1056870E+02)
 number of electron       1.0000000 magnetization       1.0000000
 augmentation part        1.0000000 magnetization       1.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00243617
  Ewald energy   TEWEN  =        -2.04282400
  -Hartree energ DENC   =        -5.86380841
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         2.20983315
  PAW double counting   =         1.79432987       -1.80270143
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -5.64882065
  atomic energy  EATOM  =        12.47863266
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         1.12707737 eV

  energy without entropy =        1.12707737  energy(sigma->0) =        1.12707737


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




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


     EDDAV:  cpu time    0.2248: real time    0.2249
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.2250: real time    0.2251

 eigenvalue-minimisations  :    56
 total energy-change (2. order) :-0.2230599E+01  (-0.2230599E+01)
 number of electron       1.0000000 magnetization       1.0000000
 augmentation part        1.0000000 magnetization       1.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00243617
  Ewald energy   TEWEN  =        -2.04282400
  -Hartree energ DENC   =        -5.86380841
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         2.20983315
  PAW double counting   =         1.79432987       -1.80270143
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -7.87941972
  atomic energy  EATOM  =        12.47863266
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.10352171 eV

  energy without entropy =       -1.10352171  energy(sigma->0) =       -1.10352171


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




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


     EDDAV:  cpu time    0.1654: real time    0.1655
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1656: real time    0.1656

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1714436E-01  (-0.1714436E-01)
 number of electron       1.0000000 magnetization       1.0000000
 augmentation part        1.0000000 magnetization       1.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00243617
  Ewald energy   TEWEN  =        -2.04282400
  -Hartree energ DENC   =        -5.86380841
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         2.20983315
  PAW double counting   =         1.79432987       -1.80270143
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -7.89656409
  atomic energy  EATOM  =        12.47863266
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.12066607 eV

  energy without entropy =       -1.12066607  energy(sigma->0) =       -1.12066607


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




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


     EDDAV:  cpu time    0.2097: real time    0.2098
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.2098: real time    0.2099

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.7412802E-04  (-0.7412802E-04)
 number of electron       1.0000000 magnetization       1.0000000
 augmentation part        1.0000000 magnetization       1.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00243617
  Ewald energy   TEWEN  =        -2.04282400
  -Hartree energ DENC   =        -5.86380841
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         2.20983315
  PAW double counting   =         1.79432987       -1.80270143
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -7.89663822
  atomic energy  EATOM  =        12.47863266
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.12074020 eV

  energy without entropy =       -1.12074020  energy(sigma->0) =       -1.12074020


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




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


     EDDAV:  cpu time    0.2290: real time    0.2291
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0710: real time    0.0711
    MIXING:  cpu time    0.0218: real time    0.0219
    --------------------------------------------
      LOOP:  cpu time    0.3220: real time    0.3222

 eigenvalue-minimisations  :    56
 total energy-change (2. order) :-0.4750427E-06  (-0.4750428E-06)
 number of electron       1.0000000 magnetization       1.0000000
 augmentation part        0.0152304 magnetization       0.0152304

 Broyden mixing:
  rms(total) = 0.64354E-01    rms(broyden)= 0.64344E-01
  rms(prec ) = 0.75042E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00243617
  Ewald energy   TEWEN  =        -2.04282400
  -Hartree energ DENC   =        -5.86380841
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         2.20983315
  PAW double counting   =         1.79432987       -1.80270143
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -7.89663869
  atomic energy  EATOM  =        12.47863266
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.12074067 eV

  energy without entropy =       -1.12074067  energy(sigma->0) =       -1.12074067


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




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


    POTLOK:  cpu time    0.7877: real time    0.7880
    SETDIJ:  cpu time    0.1165: real time    0.1166
     EDDAV:  cpu time    0.1611: real time    0.1611
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0497: real time    0.0497
    MIXING:  cpu time    0.0210: real time    0.0210
    --------------------------------------------
      LOOP:  cpu time    1.1361: real time    1.1365

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1125174E+01  (-0.9822867E-04)
 number of electron       1.0000000 magnetization       1.0000000
 augmentation part        0.0151689 magnetization       0.0151689

 Broyden mixing:
  rms(total) = 0.35944E-01    rms(broyden)= 0.35943E-01
  rms(prec ) = 0.43406E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6939
  0.6939

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00243617
  Ewald energy   TEWEN  =        -2.04282400
  -Hartree energ DENC   =        -6.01989818
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         3.27231265
  PAW double counting   =         0.71769874       -0.65037152
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -7.75355287
  atomic energy  EATOM  =        12.47863266
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         0.00443365 eV

  energy without entropy =        0.00443365  energy(sigma->0) =        0.00443365


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




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


    POTLOK:  cpu time    0.7638: real time    0.7641
    SETDIJ:  cpu time    0.1170: real time    0.1171
     EDDAV:  cpu time    0.1707: real time    0.1708
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0623: real time    0.0624
    MIXING:  cpu time    0.0140: real time    0.0140
    --------------------------------------------
      LOOP:  cpu time    1.1279: real time    1.1284

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.7249228E+00  (-0.5824742E-04)
 number of electron       1.0000000 magnetization       1.0000000
 augmentation part        0.0151118 magnetization       0.0151118

 Broyden mixing:
  rms(total) = 0.18144E-01    rms(broyden)= 0.18143E-01
  rms(prec ) = 0.24270E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3454
  0.6809  2.0099

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00243617
  Ewald energy   TEWEN  =        -2.04282400
  -Hartree energ DENC   =        -6.10825729
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         2.66134899
  PAW double counting   =         1.91207374       -1.91315576
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -7.71074363
  atomic energy  EATOM  =        12.47863266
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -0.72048912 eV

  energy without entropy =       -0.72048912  energy(sigma->0) =       -0.72048912


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




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


    POTLOK:  cpu time    0.7708: real time    0.7711
    SETDIJ:  cpu time    0.1189: real time    0.1189
     EDDAV:  cpu time    0.1465: real time    0.1466
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0511: real time    0.0511
    MIXING:  cpu time    0.0145: real time    0.0145
    --------------------------------------------
      LOOP:  cpu time    1.1019: real time    1.1023

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3427466E+00  (-0.1146672E-03)
 number of electron       1.0000000 magnetization       1.0000000
 augmentation part        0.0150294 magnetization       0.0150294

 Broyden mixing:
  rms(total) = 0.28597E-02    rms(broyden)= 0.28558E-02
  rms(prec ) = 0.42622E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2637
  2.3593  0.7719  0.6599

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00243617
  Ewald energy   TEWEN  =        -2.04282400
  -Hartree energ DENC   =        -6.27404282
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         2.36701275
  PAW double counting   =         2.15314502       -2.15676488
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -7.59083062
  atomic energy  EATOM  =        12.47863266
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.06323572 eV

  energy without entropy =       -1.06323572  energy(sigma->0) =       -1.06323572


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




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


    POTLOK:  cpu time    0.7823: real time    0.7826
    SETDIJ:  cpu time    0.1180: real time    0.1180
     EDDAV:  cpu time    0.1447: real time    0.1448
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0593: real time    0.0593
    MIXING:  cpu time    0.0192: real time    0.0192
    --------------------------------------------
      LOOP:  cpu time    1.1237: real time    1.1242

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4163489E-03  (-0.1674367E-04)
 number of electron       1.0000000 magnetization       1.0000000
 augmentation part        0.0150022 magnetization       0.0150022

 Broyden mixing:
  rms(total) = 0.16340E-02    rms(broyden)= 0.16324E-02
  rms(prec ) = 0.28325E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2091
  2.2781  1.1878  0.6852  0.6852

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00243617
  Ewald energy   TEWEN  =        -2.04282400
  -Hartree energ DENC   =        -6.28729345
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         2.37932826
  PAW double counting   =         2.25792868       -2.26794633
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -7.58391406
  atomic energy  EATOM  =        12.47863266
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.06365206 eV

  energy without entropy =       -1.06365206  energy(sigma->0) =       -1.06365206


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




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


    POTLOK:  cpu time    0.7318: real time    0.7320
    SETDIJ:  cpu time    0.1217: real time    0.1217
     EDDAV:  cpu time    0.1451: real time    0.1452
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0692: real time    0.0692
    MIXING:  cpu time    0.0198: real time    0.0199
    --------------------------------------------
      LOOP:  cpu time    1.0877: real time    1.0881

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3452876E-01  (-0.1677312E-05)
 number of electron       1.0000000 magnetization       1.0000000
 augmentation part        0.0149983 magnetization       0.0149983

 Broyden mixing:
  rms(total) = 0.74093E-03    rms(broyden)= 0.74072E-03
  rms(prec ) = 0.16225E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3880
  2.3435  2.3435  0.9020  0.6754  0.6754

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00243617
  Ewald energy   TEWEN  =        -2.04282400
  -Hartree energ DENC   =        -6.29375129
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         2.34383955
  PAW double counting   =         2.18395691       -2.19174860
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -7.57872223
  atomic energy  EATOM  =        12.47863266
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.09818082 eV

  energy without entropy =       -1.09818082  energy(sigma->0) =       -1.09818082


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




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


    POTLOK:  cpu time    0.7825: real time    0.7837
    SETDIJ:  cpu time    0.1179: real time    0.1179
     EDDAV:  cpu time    0.1494: real time    0.1495
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0671: real time    0.0671
    MIXING:  cpu time    0.0200: real time    0.0200
    --------------------------------------------
      LOOP:  cpu time    1.1371: real time    1.1384

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1395351E-01  (-0.2910424E-05)
 number of electron       1.0000000 magnetization       1.0000000
 augmentation part        0.0149913 magnetization       0.0149913

 Broyden mixing:
  rms(total) = 0.40328E-03    rms(broyden)= 0.40306E-03
  rms(prec ) = 0.86687E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4317
  2.9368  2.5501  1.0499  0.6934  0.6934  0.6668

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00243617
  Ewald energy   TEWEN  =        -2.04282400
  -Hartree energ DENC   =        -6.30587600
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         2.33467609
  PAW double counting   =         2.24206707       -2.25200495
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -7.56924138
  atomic energy  EATOM  =        12.47863266
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.11213434 eV

  energy without entropy =       -1.11213434  energy(sigma->0) =       -1.11213434


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




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


    POTLOK:  cpu time    0.7575: real time    0.7579
    SETDIJ:  cpu time    0.1223: real time    0.1223
     EDDAV:  cpu time    0.1485: real time    0.1485
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0157: real time    0.0157
    --------------------------------------------
      LOOP:  cpu time    1.1030: real time    1.1035

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.8505390E-03  (-0.9708293E-06)
 number of electron       1.0000000 magnetization       1.0000000
 augmentation part        0.0149882 magnetization       0.0149882

 Broyden mixing:
  rms(total) = 0.27231E-03    rms(broyden)= 0.27225E-03
  rms(prec ) = 0.63660E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4442
  3.2092  2.4964  1.4186  0.9780  0.6860  0.6860  0.6349

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00243617
  Ewald energy   TEWEN  =        -2.04282400
  -Hartree energ DENC   =        -6.31066363
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         2.33547414
  PAW double counting   =         2.21390719       -2.22251669
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -7.56572963
  atomic energy  EATOM  =        12.47863266
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.11128380 eV

  energy without entropy =       -1.11128380  energy(sigma->0) =       -1.11128380


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




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


    POTLOK:  cpu time    0.7826: real time    0.7829
    SETDIJ:  cpu time    0.1170: real time    0.1170
     EDDAV:  cpu time    0.1320: real time    0.1321
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0537: real time    0.0537
    MIXING:  cpu time    0.0248: real time    0.0248
    --------------------------------------------
      LOOP:  cpu time    1.1102: real time    1.1107

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2359027E-02  (-0.1303908E-05)
 number of electron       1.0000000 magnetization       1.0000000
 augmentation part        0.0149876 magnetization       0.0149876

 Broyden mixing:
  rms(total) = 0.15356E-03    rms(broyden)= 0.15356E-03
  rms(prec ) = 0.33266E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5487
  3.5082  2.7896  2.1086  1.1651  0.8302  0.6795  0.6795  0.6287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00243617
  Ewald energy   TEWEN  =        -2.04282400
  -Hartree energ DENC   =        -6.31215708
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         2.33493697
  PAW double counting   =         2.24440580       -2.25437290
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -7.56470045
  atomic energy  EATOM  =        12.47863266
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.11364282 eV

  energy without entropy =       -1.11364282  energy(sigma->0) =       -1.11364282


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




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


    POTLOK:  cpu time    0.7488: real time    0.7491
    SETDIJ:  cpu time    0.1186: real time    0.1186
     EDDAV:  cpu time    0.1448: real time    0.1449
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0713: real time    0.0714
    MIXING:  cpu time    0.0173: real time    0.0173
    --------------------------------------------
      LOOP:  cpu time    1.1009: real time    1.1014

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1901406E-03  (-0.1104102E-06)
 number of electron       1.0000000 magnetization       1.0000000
 augmentation part        0.0149877 magnetization       0.0149877

 Broyden mixing:
  rms(total) = 0.94005E-04    rms(broyden)= 0.94005E-04
  rms(prec ) = 0.21004E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6626
  4.5271  3.0538  2.3498  1.2826  1.0279  0.7428  0.6787  0.6787  0.6226

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00243617
  Ewald energy   TEWEN  =        -2.04282400
  -Hartree energ DENC   =        -6.31169974
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         2.33453396
  PAW double counting   =         2.23831752       -2.24829875
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -7.56493079
  atomic energy  EATOM  =        12.47863266
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.11383296 eV

  energy without entropy =       -1.11383296  energy(sigma->0) =       -1.11383296


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




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


    POTLOK:  cpu time    0.7902: real time    0.7905
    SETDIJ:  cpu time    0.1189: real time    0.1189
     EDDAV:  cpu time    0.1305: real time    0.1305
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0630: real time    0.0630
    MIXING:  cpu time    0.0246: real time    0.0246
    --------------------------------------------
      LOOP:  cpu time    1.1272: real time    1.1277

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8419946E-03  (-0.1537164E-06)
 number of electron       1.0000000 magnetization       1.0000000
 augmentation part        0.0149869 magnetization       0.0149869

 Broyden mixing:
  rms(total) = 0.65598E-04    rms(broyden)= 0.65591E-04
  rms(prec ) = 0.14278E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7028
  5.0939  3.2600  2.3613  1.5827  1.1174  0.9299  0.6964  0.6964  0.6663  0.6238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00243617
  Ewald energy   TEWEN  =        -2.04282400
  -Hartree energ DENC   =        -6.31247524
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         2.33393320
  PAW double counting   =         2.24238396       -2.25235874
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -7.56440298
  atomic energy  EATOM  =        12.47863266
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.11467496 eV

  energy without entropy =       -1.11467496  energy(sigma->0) =       -1.11467496


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




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


    POTLOK:  cpu time    0.7455: real time    0.7458
    SETDIJ:  cpu time    0.1199: real time    0.1200
     EDDAV:  cpu time    0.1529: real time    0.1529
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0578: real time    0.0578
    MIXING:  cpu time    0.0231: real time    0.0231
    --------------------------------------------
      LOOP:  cpu time    1.0993: real time    1.0998

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6164172E-03  (-0.1802106E-06)
 number of electron       1.0000000 magnetization       1.0000000
 augmentation part        0.0149868 magnetization       0.0149868

 Broyden mixing:
  rms(total) = 0.35074E-04    rms(broyden)= 0.35073E-04
  rms(prec ) = 0.72290E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8321
  5.7689  3.8228  2.3820  2.3820  1.2662  1.0609  0.7836  0.7016  0.6803  0.6803
  0.6242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00243617
  Ewald energy   TEWEN  =        -2.04282400
  -Hartree energ DENC   =        -6.31213277
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         2.33323334
  PAW double counting   =         2.24086544       -2.25084005
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -7.56466218
  atomic energy  EATOM  =        12.47863266
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.11529138 eV

  energy without entropy =       -1.11529138  energy(sigma->0) =       -1.11529138


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




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


    POTLOK:  cpu time    0.9076: real time    0.9080
    SETDIJ:  cpu time    0.1665: real time    0.1665
     EDDAV:  cpu time    0.1604: real time    0.1605
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0709: real time    0.0709
    MIXING:  cpu time    0.0298: real time    0.0298
    --------------------------------------------
      LOOP:  cpu time    1.3352: real time    1.3358

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.2912440E-04  (-0.3715300E-07)
 number of electron       1.0000000 magnetization       1.0000000
 augmentation part        0.0149866 magnetization       0.0149866

 Broyden mixing:
  rms(total) = 0.17612E-04    rms(broyden)= 0.17609E-04
  rms(prec ) = 0.38168E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9116
  6.6095  4.3501  2.5534  2.5534  1.3575  1.1563  0.9452  0.7478  0.6858  0.6858
  0.6243  0.6701

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00243617
  Ewald energy   TEWEN  =        -2.04282400
  -Hartree energ DENC   =        -6.31183489
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         2.33316987
  PAW double counting   =         2.24015201       -2.25007580
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -7.56491826
  atomic energy  EATOM  =        12.47863266
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.11526225 eV

  energy without entropy =       -1.11526225  energy(sigma->0) =       -1.11526225


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




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


    POTLOK:  cpu time    0.9255: real time    0.9258
    SETDIJ:  cpu time    0.1713: real time    0.1714
     EDDAV:  cpu time    0.1568: real time    0.1569
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0653: real time    0.0653
    MIXING:  cpu time    0.0292: real time    0.0293
    --------------------------------------------
      LOOP:  cpu time    1.3483: real time    1.3488

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9281679E-04  (-0.1671746E-07)
 number of electron       1.0000000 magnetization       1.0000000
 augmentation part        0.0149865 magnetization       0.0149865

 Broyden mixing:
  rms(total) = 0.17167E-04    rms(broyden)= 0.17166E-04
  rms(prec ) = 0.26450E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9105
  6.9812  4.5232  2.5984  2.5984  1.5787  1.2743  1.0464  0.8499  0.7414  0.6835
  0.6835  0.6237  0.6534

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00243617
  Ewald energy   TEWEN  =        -2.04282400
  -Hartree energ DENC   =        -6.31180094
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         2.33309055
  PAW double counting   =         2.23993511       -2.24986656
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -7.56495807
  atomic energy  EATOM  =        12.47863266
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.11535507 eV

  energy without entropy =       -1.11535507  energy(sigma->0) =       -1.11535507


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




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


    POTLOK:  cpu time    0.8925: real time    0.8929
    SETDIJ:  cpu time    0.1758: real time    0.1758
     EDDAV:  cpu time    0.1620: real time    0.1620
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0610: real time    0.0610
    MIXING:  cpu time    0.0289: real time    0.0289
    --------------------------------------------
      LOOP:  cpu time    1.3203: real time    1.3208

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1062602E-03  (-0.1856457E-07)
 number of electron       1.0000000 magnetization       1.0000000
 augmentation part        0.0149865 magnetization       0.0149865

 Broyden mixing:
  rms(total) = 0.56806E-05    rms(broyden)= 0.56797E-05
  rms(prec ) = 0.91896E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0446
  7.6723  5.0053  3.3043  2.5051  2.5051  1.3801  1.1376  0.9868  0.7736  0.7284
  0.6793  0.6793  0.6247  0.6430

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00243617
  Ewald energy   TEWEN  =        -2.04282400
  -Hartree energ DENC   =        -6.31192185
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         2.33309445
  PAW double counting   =         2.24105153       -2.25102419
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -7.56490611
  atomic energy  EATOM  =        12.47863266
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.11546133 eV

  energy without entropy =       -1.11546133  energy(sigma->0) =       -1.11546133


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




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


    POTLOK:  cpu time    0.7564: real time    0.7567
    SETDIJ:  cpu time    0.1183: real time    0.1183
     EDDAV:  cpu time    0.1788: real time    0.1788
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0486: real time    0.0486
    MIXING:  cpu time    0.0223: real time    0.0223
    --------------------------------------------
      LOOP:  cpu time    1.1246: real time    1.1250

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4217751E-04  (-0.4876573E-08)
 number of electron       1.0000000 magnetization       1.0000000
 augmentation part        0.0149864 magnetization       0.0149864

 Broyden mixing:
  rms(total) = 0.53401E-05    rms(broyden)= 0.53395E-05
  rms(prec ) = 0.70087E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0458
  8.1404  5.3599  3.5539  2.5331  2.5331  1.4285  1.1013  1.1013  0.8516  0.7814
  0.6877  0.6877  0.6249  0.6513  0.6513

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00243617
  Ewald energy   TEWEN  =        -2.04282400
  -Hartree energ DENC   =        -6.31192212
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         2.33306342
  PAW double counting   =         2.24111526       -2.25108820
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -7.56491670
  atomic energy  EATOM  =        12.47863266
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.11550351 eV

  energy without entropy =       -1.11550351  energy(sigma->0) =       -1.11550351


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




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


    POTLOK:  cpu time    0.7821: real time    0.7824
    SETDIJ:  cpu time    0.1171: real time    0.1171
     EDDAV:  cpu time    0.1593: real time    0.1594
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0619: real time    0.0619
    MIXING:  cpu time    0.0223: real time    0.0223
    --------------------------------------------
      LOOP:  cpu time    1.1428: real time    1.1433

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3971897E-05  (-0.2048379E-09)
 number of electron       1.0000000 magnetization       1.0000000
 augmentation part        0.0149864 magnetization       0.0149864

 Broyden mixing:
  rms(total) = 0.18212E-05    rms(broyden)= 0.18211E-05
  rms(prec ) = 0.29709E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0152
  8.2480  5.4605  3.6249  2.5264  2.5264  1.5514  1.3127  1.1023  1.0204  0.8157
  0.7618  0.6847  0.6847  0.6239  0.6499  0.6499

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00243617
  Ewald energy   TEWEN  =        -2.04282400
  -Hartree energ DENC   =        -6.31187771
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         2.33304510
  PAW double counting   =         2.24104352       -2.25101632
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -7.56494690
  atomic energy  EATOM  =        12.47863266
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.11550748 eV

  energy without entropy =       -1.11550748  energy(sigma->0) =       -1.11550748


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




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


    POTLOK:  cpu time    0.7659: real time    0.7662
    SETDIJ:  cpu time    0.1174: real time    0.1174
     EDDAV:  cpu time    0.1447: real time    0.1447
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0544: real time    0.0544
    MIXING:  cpu time    0.0407: real time    0.0407
    --------------------------------------------
      LOOP:  cpu time    1.1232: real time    1.1237

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1550200E-04  (-0.2700427E-09)
 number of electron       1.0000000 magnetization       1.0000000
 augmentation part        0.0149864 magnetization       0.0149864

 Broyden mixing:
  rms(total) = 0.10035E-05    rms(broyden)= 0.10035E-05
  rms(prec ) = 0.12980E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0656
  8.4038  5.6281  3.9292  2.9376  2.4639  2.4639  1.4222  1.1016  1.1016  0.8737
  0.7896  0.6811  0.6811  0.6957  0.6826  0.6207  0.6393

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00243617
  Ewald energy   TEWEN  =        -2.04282400
  -Hartree energ DENC   =        -6.31187921
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         2.33303439
  PAW double counting   =         2.24091253       -2.25088238
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -7.56495314
  atomic energy  EATOM  =        12.47863266
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.11552298 eV

  energy without entropy =       -1.11552298  energy(sigma->0) =       -1.11552298


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




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


    POTLOK:  cpu time    0.7464: real time    0.7467
    SETDIJ:  cpu time    0.1633: real time    0.1633
     EDDAV:  cpu time    0.1754: real time    0.1754
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0713: real time    0.0713
    MIXING:  cpu time    0.0284: real time    0.0285
    --------------------------------------------
      LOOP:  cpu time    1.1849: real time    1.1854

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.7069890E-05  (-0.4105782E-10)
 number of electron       1.0000000 magnetization       1.0000000
 augmentation part        0.0149864 magnetization       0.0149864

 Broyden mixing:
  rms(total) = 0.42934E-06    rms(broyden)= 0.42927E-06
  rms(prec ) = 0.60270E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0239
  8.4350  5.6892  4.0437  3.1460  2.4384  2.4384  1.4234  1.1495  1.0760  0.9850
  0.8092  0.8092  0.6878  0.6878  0.6866  0.6620  0.6233  0.6390

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00243617
  Ewald energy   TEWEN  =        -2.04282400
  -Hartree energ DENC   =        -6.31188250
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         2.33303225
  PAW double counting   =         2.24097972       -2.25095129
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -7.56495305
  atomic energy  EATOM  =        12.47863266
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.11553005 eV

  energy without entropy =       -1.11553005  energy(sigma->0) =       -1.11553005


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




--------------------------------------- Iteration      1(  24)  ---------------------------------------


    POTLOK:  cpu time    0.8796: real time    0.8800
    SETDIJ:  cpu time    0.1644: real time    0.1644
     EDDAV:  cpu time    0.1736: real time    0.1737
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0603: real time    0.0603
    MIXING:  cpu time    0.0345: real time    0.0345
    --------------------------------------------
      LOOP:  cpu time    1.3125: real time    1.3130

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7457722E-06  (-0.6799006E-11)
 number of electron       1.0000000 magnetization       1.0000000
 augmentation part        0.0149864 magnetization       0.0149864

 Broyden mixing:
  rms(total) = 0.20640E-06    rms(broyden)= 0.20631E-06
  rms(prec ) = 0.33411E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0490
  8.4512  5.7597  4.0759  3.4578  2.4195  2.4195  2.2246  1.4350  1.1134  1.1134
  0.9202  0.7833  0.7833  0.6860  0.6860  0.6837  0.6585  0.6230  0.6380

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00243617
  Ewald energy   TEWEN  =        -2.04282400
  -Hartree energ DENC   =        -6.31188048
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         2.33303234
  PAW double counting   =         2.24100292       -2.25097569
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -7.56495473
  atomic energy  EATOM  =        12.47863266
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.11553080 eV

  energy without entropy =       -1.11553080  energy(sigma->0) =       -1.11553080


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




--------------------------------------- Iteration      1(  25)  ---------------------------------------


    POTLOK:  cpu time    0.8820: real time    0.8857
    SETDIJ:  cpu time    0.1646: real time    0.1646
     EDDAV:  cpu time    0.1892: real time    0.1893
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0672: real time    0.0672
    MIXING:  cpu time    0.0317: real time    0.0317
    --------------------------------------------
      LOOP:  cpu time    1.3348: real time    1.3386

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2252142E-05  (-0.6792789E-11)
 number of electron       1.0000000 magnetization       1.0000000
 augmentation part        0.0149864 magnetization       0.0149864

 Broyden mixing:
  rms(total) = 0.17450E-06    rms(broyden)= 0.17450E-06
  rms(prec ) = 0.22293E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0330
  8.4540  5.8060  4.2302  3.6848  2.5806  2.5806  2.3721  1.4267  1.1144  1.1144
  1.0046  0.8223  0.8223  0.6870  0.6870  0.6945  0.6202  0.6611  0.6611  0.6372

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00243617
  Ewald energy   TEWEN  =        -2.04282400
  -Hartree energ DENC   =        -6.31187871
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         2.33303218
  PAW double counting   =         2.24099733       -2.25097014
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -7.56495854
  atomic energy  EATOM  =        12.47863266
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.11553305 eV

  energy without entropy =       -1.11553305  energy(sigma->0) =       -1.11553305


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




--------------------------------------- Iteration      1(  26)  ---------------------------------------


    POTLOK:  cpu time    0.8723: real time    0.8726
    SETDIJ:  cpu time    0.1200: real time    0.1201
     EDDAV:  cpu time    0.1393: real time    0.1393
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0609: real time    0.0609
    MIXING:  cpu time    0.0265: real time    0.0265
    --------------------------------------------
      LOOP:  cpu time    1.2191: real time    1.2196

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7261698E-06  ( 0.3650413E-12)
 number of electron       1.0000000 magnetization       1.0000000
 augmentation part        0.0149864 magnetization       0.0149864

 Broyden mixing:
  rms(total) = 0.50749E-07    rms(broyden)= 0.50721E-07
  rms(prec ) = 0.64013E-07
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9871
  8.4528  5.8064  4.2933  3.6592  2.7477  2.4362  2.4156  1.4185  1.1861  1.0654
  1.0654  0.9330  0.8062  0.8062  0.6918  0.6918  0.6762  0.6762  0.6218  0.6393
  0.6393

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00243617
  Ewald energy   TEWEN  =        -2.04282400
  -Hartree energ DENC   =        -6.31188008
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         2.33303240
  PAW double counting   =         2.24099236       -2.25096507
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -7.56495822
  atomic energy  EATOM  =        12.47863266
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.11553377 eV

  energy without entropy =       -1.11553377  energy(sigma->0) =       -1.11553377


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




--------------------------------------- Iteration      1(  27)  ---------------------------------------


    POTLOK:  cpu time    0.7689: real time    0.7692
    SETDIJ:  cpu time    0.1194: real time    0.1194
     EDDAV:  cpu time    0.1431: real time    0.1432
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0723: real time    0.0723
    MIXING:  cpu time    0.0309: real time    0.0309
    --------------------------------------------
      LOOP:  cpu time    1.1348: real time    1.1352

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3643409E-06  ( 0.9885426E-12)
 number of electron       1.0000000 magnetization       1.0000000
 augmentation part        0.0149864 magnetization       0.0149864

 Broyden mixing:
  rms(total) = 0.23954E-07    rms(broyden)= 0.23946E-07
  rms(prec ) = 0.33365E-07
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9971
  8.4536  5.8176  4.3577  3.7264  2.9165  2.4623  2.2999  2.1244  1.4216  1.1843
  1.0681  1.0681  0.8689  0.8139  0.7459  0.6863  0.6863  0.6732  0.6732  0.6226
  0.6327  0.6327

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00243617
  Ewald energy   TEWEN  =        -2.04282400
  -Hartree energ DENC   =        -6.31188037
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         2.33303232
  PAW double counting   =         2.24099278       -2.25096545
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -7.56495753
  atomic energy  EATOM  =        12.47863266
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.11553341 eV

  energy without entropy =       -1.11553341  energy(sigma->0) =       -1.11553341


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




--------------------------------------- Iteration      1(  28)  ---------------------------------------


    POTLOK:  cpu time    0.7737: real time    0.7770
    SETDIJ:  cpu time    0.1203: real time    0.1203
     EDDAV:  cpu time    0.1563: real time    0.1564
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0752: real time    0.0752
    MIXING:  cpu time    0.0285: real time    0.0285
    --------------------------------------------
      LOOP:  cpu time    1.1540: real time    1.1575

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7456774E-06  ( 0.8970602E-12)
 number of electron       1.0000000 magnetization       1.0000000
 augmentation part        0.0149864 magnetization       0.0149864

 Broyden mixing:
  rms(total) = 0.21975E-07    rms(broyden)= 0.21958E-07
  rms(prec ) = 0.27135E-07
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9423
  8.4557  5.8209  4.3735  3.7671  2.9304  2.4154  2.3480  2.1703  1.4196  1.1932
  1.0714  1.0714  0.8773  0.8081  0.7470  0.6861  0.6861  0.6480  0.6480  0.6315
  0.6315  0.6367  0.6367

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00243617
  Ewald energy   TEWEN  =        -2.04282400
  -Hartree energ DENC   =        -6.31188017
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         2.33303220
  PAW double counting   =         2.24099466       -2.25096737
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -7.56495831
  atomic energy  EATOM  =        12.47863266
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.11553416 eV

  energy without entropy =       -1.11553416  energy(sigma->0) =       -1.11553416


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




--------------------------------------- Iteration      1(  29)  ---------------------------------------


    POTLOK:  cpu time    0.7380: real time    0.7382
    SETDIJ:  cpu time    0.1240: real time    0.1241
     EDDAV:  cpu time    0.1464: real time    0.1464
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0740: real time    0.0740
    MIXING:  cpu time    0.0330: real time    0.0330
    --------------------------------------------
      LOOP:  cpu time    1.1154: real time    1.1158

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.7625204E-07  ( 0.1301181E-11)
 number of electron       1.0000000 magnetization       1.0000000
 augmentation part        0.0149864 magnetization       0.0149864

 Broyden mixing:
  rms(total) = 0.26775E-07    rms(broyden)= 0.26774E-07
  rms(prec ) = 0.36404E-07
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8931
  8.4565  5.8230  4.3920  3.7910  2.9808  2.3664  2.3664  2.2949  1.4179  0.3478
  1.2022  1.0774  1.0774  0.8984  0.7760  0.7760  0.7344  0.7344  0.6829  0.6829
  0.6611  0.6243  0.6350  0.6350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00243617
  Ewald energy   TEWEN  =        -2.04282400
  -Hartree energ DENC   =        -6.31188021
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         2.33303219
  PAW double counting   =         2.24099486       -2.25096758
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -7.56495818
  atomic energy  EATOM  =        12.47863266
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.11553408 eV

  energy without entropy =       -1.11553408  energy(sigma->0) =       -1.11553408


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




--------------------------------------- Iteration      1(  30)  ---------------------------------------


    POTLOK:  cpu time    0.7628: real time    0.7631
    SETDIJ:  cpu time    0.1170: real time    0.1170
     EDDAV:  cpu time    0.1449: real time    0.1450
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0599: real time    0.0599
    MIXING:  cpu time    0.0309: real time    0.0309
    --------------------------------------------
      LOOP:  cpu time    1.1157: real time    1.1161

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1554129E-06  ( 0.2257750E-11)
 number of electron       1.0000000 magnetization       1.0000000
 augmentation part        0.0149864 magnetization       0.0149864

 Broyden mixing:
  rms(total) = 0.15626E-07    rms(broyden)= 0.15622E-07
  rms(prec ) = 0.18203E-07
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8744
  8.4584  5.8262  4.4556  3.8458  3.0846  2.4653  2.4653  2.3450  1.4227  0.4925
  1.1679  1.0591  1.0591  0.8709  0.8709  0.8300  0.8300  0.7293  0.6893  0.6893
  0.6234  0.6460  0.6460  0.6432  0.6432

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00243617
  Ewald energy   TEWEN  =        -2.04282400
  -Hartree energ DENC   =        -6.31188023
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         2.33303221
  PAW double counting   =         2.24099521       -2.25096795
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -7.56495831
  atomic energy  EATOM  =        12.47863266
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.11553423 eV

  energy without entropy =       -1.11553423  energy(sigma->0) =       -1.11553423


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




--------------------------------------- Iteration      1(  31)  ---------------------------------------


    POTLOK:  cpu time    0.7610: real time    0.7613
    SETDIJ:  cpu time    0.1177: real time    0.1178
     EDDAV:  cpu time    0.1653: real time    0.1654
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0610: real time    0.0610
    MIXING:  cpu time    0.0340: real time    0.0340
    --------------------------------------------
      LOOP:  cpu time    1.1392: real time    1.1396

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3721200E-07  ( 0.1114664E-11)
 number of electron       1.0000000 magnetization       1.0000000
 augmentation part        0.0149864 magnetization       0.0149864

 Broyden mixing:
  rms(total) = 0.10941E-07    rms(broyden)= 0.10941E-07
  rms(prec ) = 0.14111E-07
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8289
  8.4585  5.8280  4.4554  3.8636  3.0546  2.4779  2.4779  2.3515  1.4226  0.5199
  1.1661  1.0577  1.0577  0.9136  0.9136  0.8319  0.8319  0.7280  0.6907  0.6907
  0.6418  0.6418  0.6243  0.6443  0.6443  0.5638

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00243617
  Ewald energy   TEWEN  =        -2.04282400
  -Hartree energ DENC   =        -6.31188028
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         2.33303221
  PAW double counting   =         2.24099494       -2.25096766
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -7.56495832
  atomic energy  EATOM  =        12.47863266
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.11553427 eV

  energy without entropy =       -1.11553427  energy(sigma->0) =       -1.11553427


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




--------------------------------------- Iteration      1(  32)  ---------------------------------------


    POTLOK:  cpu time    0.7810: real time    0.7813
    SETDIJ:  cpu time    0.1189: real time    0.1189
     EDDAV:  cpu time    0.1318: real time    0.1319
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    1.0318: real time    1.0322

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6979624E-08  ( 0.2100542E-11)
 number of electron       1.0000000 magnetization       1.0000000
 augmentation part        0.0149864 magnetization       0.0149864

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00243617
  Ewald energy   TEWEN  =        -2.04282400
  -Hartree energ DENC   =        -6.31188026
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         2.33303221
  PAW double counting   =         2.24099510       -2.25096782
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -7.56495834
  atomic energy  EATOM  =        12.47863266
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.11553428 eV

  energy without entropy =       -1.11553428  energy(sigma->0) =       -1.11553428


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -15.2311
 
 
 
 E-fermi :  -7.4682     XC(G=0):  -0.1469     alpha+bet : -0.0276


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.5650      1.00000
      2      -0.2576      0.00000
      3       0.7480      0.00000
      4       0.7480      0.00000
      5       0.7480      0.00000
      6       1.2574      0.00000
      7       1.2574      0.00000
      8       1.3484      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1       0.0843      0.00000
      2       1.5370      0.00000
      3       1.5370      0.00000
      4       1.5603      0.00000
      5       1.5603      0.00000
      6       1.5603      0.00000
      7       1.7842      0.00000
      8       3.0425      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
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -2.401  -4.146   0.000  -0.000  -0.000
 -4.146  -7.073   0.000  -0.000  -0.000
  0.000   0.000  -0.339  -0.000   0.000
 -0.000  -0.000  -0.000  -0.339   0.000
 -0.000  -0.000   0.000   0.000  -0.339
 pseudopotential strength for first ion, spin component:           2
 -0.632  -0.880  -0.006  -0.004   0.005
 -0.880  -1.062  -0.011  -0.007   0.009
 -0.006  -0.011  -0.453  -0.000   0.000
 -0.004  -0.007  -0.000  -0.453   0.000
  0.005   0.009   0.000   0.000  -0.453
 total augmentation occupancy for first ion, spin component:           1
  1.045   0.014  -0.000   0.000   0.000
  0.014   0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
  1.045   0.014  -0.000   0.000   0.000
  0.014   0.000  -0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000   0.000   0.000


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


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.381   0.000   0.000   0.381
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.381   0.000   0.000   0.381
 
    CHARGE:  cpu time    0.0689: real time    0.0690
    FORLOC:  cpu time    0.0090: real time    0.0090
    FORNL :  cpu time    0.0205: real time    0.0205
    STRESS:  cpu time    0.0994: real time    0.0995
    FORHAR:  cpu time    0.0824: real time    0.0824
    MIXING:  cpu time    0.0375: real time    0.0375
    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     0.00244     0.00244     0.00244
  Ewald      -0.68094    -0.68094    -0.68094     0.00000    -0.00000    -0.00000
  Hartree     2.10396     2.10396     2.10396     0.00000     0.00000    -0.00000
  E(xc)      -2.72929    -2.72929    -2.72929     0.00000     0.00000    -0.00000
  Local      -5.15345    -5.15345    -5.15345    -0.00000    -0.00000     0.00000
  n-local    -1.85250    -1.85250    -1.85250    -0.00000    -0.00000     0.00000
  augment     0.10230     0.10230     0.10222    -0.00000     0.00000    -0.00000
  Kinetic     8.16071     8.16071     8.16071    -0.00000    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04677    -0.04677    -0.04686    -0.00000    -0.00000     0.00000
  in kB      -0.07494    -0.07494    -0.07508    -0.00000    -0.00000     0.00000
  external pressure =       -0.07 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  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
 -----------------------------------------------------------------------------------------------
   0.978E-07 -.117E-06 0.399E-05   -.538E-18 -.798E-18 0.396E-18   0.214E-07 -.255E-07 -.299E-04   -.126E-07 0.149E-07 0.321E-07
 -----------------------------------------------------------------------------------------------
   0.978E-07 -.117E-06 0.399E-05   -.538E-18 -.798E-18 0.396E-18   0.214E-07 -.255E-07 -.299E-04   -.126E-07 0.149E-07 0.321E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.00000      5.00000      4.63000         0.000000     -0.000000     -0.000026
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000026


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -1.11553428 eV

  energy  without entropy=       -1.11553428  energy(sigma->0) =       -1.11553428
 


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


    POTLOK:  cpu time    0.8741: real time    0.8745


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


     LOOP+:  cpu time   38.3365: real time   38.3591
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.381   0.000   0.000   0.381
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.381   0.000   0.000   0.381
 

 total amount of memory used by VASP MPI-rank0   143420. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       1010. kBytes
   fftplans  :      26899. kBytes
   grid      :      84354. kBytes
   one-center:          2. kBytes
   wavefun   :       1155. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       43.347
                            User time (sec):       37.778
                          System time (sec):        5.569
                         Elapsed time (sec):       43.484
  
                   Maximum memory used (kb):      264692.
                   Average memory used (kb):           0.
  
                          Minor page faults:      1120597
                          Major page faults:            0
                 Voluntary context switches:          686
