 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 26 2024 21:30:50) complex          
  
 executed on             LinuxIFC date 2026.09.23  11:30:32
 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 AB                 
  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-   2 0.74
   2  0.500  0.500  0.537-   1 0.74
 

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 =      2
   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 =               2
   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 =  H2 fixed geometry charge difference     
 POSCAR =  H2 charge difference AB                 

 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 =       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
   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.               =     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
   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
   0.50000000  0.50000000  0.53700000
 
 position of ions in cartesian coordinates  (Angst):
   5.00000000  5.00000000  4.63000000
   5.00000000  5.00000000  5.37000000
 


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


 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   143710. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       1298. kBytes
   fftplans  :      26899. kBytes
   grid      :      84354. kBytes
   one-center:          4. 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       2.0000000 magnetization       0.0000000
 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    0.9642: real time    0.9646
    SETDIJ:  cpu time    0.1758: real time    0.1758
     EDDAV:  cpu time    0.1756: real time    0.1758
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    1.3159: real time    1.3165

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.3303078E+01  (-0.3602648E+02)
 number of electron       2.0000000 magnetization       0.0000000
 augmentation part        2.0000000 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.30452510
  -Hartree energ DENC   =       -20.68275496
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.62311245
  PAW double counting   =         3.58865974       -3.60540285
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -16.89207114
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         3.30307834 eV

  energy without entropy =        3.30307834  energy(sigma->0) =        3.30307834


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




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


     EDDAV:  cpu time    0.1667: real time    0.1668
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1668: real time    0.1668

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8041629E+01  (-0.8041629E+01)
 number of electron       2.0000000 magnetization       0.0000000
 augmentation part        2.0000000 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.30452510
  -Hartree energ DENC   =       -20.68275496
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.62311245
  PAW double counting   =         3.58865974       -3.60540285
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -24.93369995
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.73855047 eV

  energy without entropy =       -4.73855047  energy(sigma->0) =       -4.73855047


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




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


     EDDAV:  cpu time    0.1814: real time    0.1815
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1816: real time    0.1817

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5013746E+00  (-0.5013746E+00)
 number of electron       2.0000000 magnetization       0.0000000
 augmentation part        2.0000000 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.30452510
  -Hartree energ DENC   =       -20.68275496
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.62311245
  PAW double counting   =         3.58865974       -3.60540285
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -25.43507454
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -5.23992506 eV

  energy without entropy =       -5.23992506  energy(sigma->0) =       -5.23992506


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




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


     EDDAV:  cpu time    0.1605: real time    0.1606
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.1606: real time    0.1607

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2472304E-02  (-0.2472304E-02)
 number of electron       2.0000000 magnetization       0.0000000
 augmentation part        2.0000000 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.30452510
  -Hartree energ DENC   =       -20.68275496
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.62311245
  PAW double counting   =         3.58865974       -3.60540285
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -25.43754684
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -5.24239736 eV

  energy without entropy =       -5.24239736  energy(sigma->0) =       -5.24239736


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




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


     EDDAV:  cpu time    0.1588: real time    0.1589
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0828: real time    0.0828
    MIXING:  cpu time    0.0171: real time    0.0171
    --------------------------------------------
      LOOP:  cpu time    0.2588: real time    0.2589

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2489907E-04  (-0.2489907E-04)
 number of electron       2.0000000 magnetization       0.0000000
 augmentation part        0.0425695 magnetization       0.0000012

 Broyden mixing:
  rms(total) = 0.45474E+00    rms(broyden)= 0.45462E+00
  rms(prec ) = 0.55424E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.30452510
  -Hartree energ DENC   =       -20.68275496
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.62311245
  PAW double counting   =         3.58865974       -3.60540285
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -25.43757174
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -5.24242226 eV

  energy without entropy =       -5.24242226  energy(sigma->0) =       -5.24242226


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




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


    POTLOK:  cpu time    0.7961: real time    0.7964
    SETDIJ:  cpu time    0.1232: real time    0.1233
     EDDAV:  cpu time    0.1330: real time    0.1331
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0617: real time    0.0617
    MIXING:  cpu time    0.0239: real time    0.0240
    --------------------------------------------
      LOOP:  cpu time    1.1381: real time    1.1386

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1327128E+01  (-0.5559147E+00)
 number of electron       2.0000000 magnetization       0.0000000
 augmentation part        0.0450841 magnetization       0.0000007

 Broyden mixing:
  rms(total) = 0.33681E+00    rms(broyden)= 0.33662E+00
  rms(prec ) = 0.40536E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6871
  0.6871

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.30452510
  -Hartree energ DENC   =       -22.87399132
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.02889263
  PAW double counting   =         7.95550426       -7.98590849
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -24.96558264
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.56955046 eV

  energy without entropy =       -6.56955046  energy(sigma->0) =       -6.56955046


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




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


    POTLOK:  cpu time    0.7513: real time    0.7520
    SETDIJ:  cpu time    0.1237: real time    0.1237
     EDDAV:  cpu time    0.1490: real time    0.1491
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0683: real time    0.0683
    MIXING:  cpu time    0.0135: real time    0.0135
    --------------------------------------------
      LOOP:  cpu time    1.1059: real time    1.1067

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1440242E-01  (-0.1094597E+00)
 number of electron       2.0000000 magnetization       0.0000000
 augmentation part        0.0431657 magnetization      -0.0000003

 Broyden mixing:
  rms(total) = 0.16275E+00    rms(broyden)= 0.16263E+00
  rms(prec ) = 0.19085E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2520
  1.9104  0.5936

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.30452510
  -Hartree energ DENC   =       -25.19988752
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.25411004
  PAW double counting   =        18.29207363      -18.33620099
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -22.83677829
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.55514804 eV

  energy without entropy =       -6.55514804  energy(sigma->0) =       -6.55514804


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




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


    POTLOK:  cpu time    0.7559: real time    0.7562
    SETDIJ:  cpu time    0.1213: real time    0.1214
     EDDAV:  cpu time    0.1498: real time    0.1499
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0526: real time    0.0526
    MIXING:  cpu time    0.0214: real time    0.0214
    --------------------------------------------
      LOOP:  cpu time    1.1012: real time    1.1017

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.5160795E-01  (-0.2439308E-01)
 number of electron       2.0000000 magnetization       0.0000000
 augmentation part        0.0417790 magnetization      -0.0000001

 Broyden mixing:
  rms(total) = 0.94978E-01    rms(broyden)= 0.94948E-01
  rms(prec ) = 0.98395E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2598
  1.5664  1.5664  0.6465

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.30452510
  -Hartree energ DENC   =       -27.29509160
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.43629923
  PAW double counting   =        25.87472183      -25.93088096
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.96333959
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.60675599 eV

  energy without entropy =       -6.60675599  energy(sigma->0) =       -6.60675599


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




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


    POTLOK:  cpu time    0.7605: real time    0.7615
    SETDIJ:  cpu time    0.1235: real time    0.1235
     EDDAV:  cpu time    0.1407: real time    0.1408
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0658: real time    0.0658
    MIXING:  cpu time    0.0152: real time    0.0152
    --------------------------------------------
      LOOP:  cpu time    1.1058: real time    1.1070

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1350231E+00  (-0.1930504E-01)
 number of electron       2.0000000 magnetization       0.0000000
 augmentation part        0.0420837 magnetization       0.0000002

 Broyden mixing:
  rms(total) = 0.39918E-01    rms(broyden)= 0.39909E-01
  rms(prec ) = 0.46937E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1400
  1.9005  1.3317  0.6639  0.6639

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.30452510
  -Hartree energ DENC   =       -26.91238381
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.25992993
  PAW double counting   =        24.07686078      -24.12852139
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -21.30919975
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.74177914 eV

  energy without entropy =       -6.74177914  energy(sigma->0) =       -6.74177914


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




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


    POTLOK:  cpu time    0.7583: real time    0.7586
    SETDIJ:  cpu time    0.1243: real time    0.1243
     EDDAV:  cpu time    0.1479: real time    0.1480
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0715: real time    0.0715
    MIXING:  cpu time    0.0154: real time    0.0154
    --------------------------------------------
      LOOP:  cpu time    1.1175: real time    1.1180

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.8375599E-02  (-0.1898169E-02)
 number of electron       2.0000000 magnetization       0.0000000
 augmentation part        0.0418470 magnetization      -0.0000000

 Broyden mixing:
  rms(total) = 0.11713E-01    rms(broyden)= 0.11711E-01
  rms(prec ) = 0.19086E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1977
  2.2341  1.2496  1.2496  0.6277  0.6277

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.30452510
  -Hartree energ DENC   =       -27.27263149
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.30094199
  PAW double counting   =        25.21695471      -25.27021209
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.99674296
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75015474 eV

  energy without entropy =       -6.75015474  energy(sigma->0) =       -6.75015474


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




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


    POTLOK:  cpu time    0.7721: real time    0.7724
    SETDIJ:  cpu time    0.1218: real time    0.1218
     EDDAV:  cpu time    0.1402: real time    0.1403
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0864: real time    0.0865
    MIXING:  cpu time    0.0255: real time    0.0255
    --------------------------------------------
      LOOP:  cpu time    1.1462: real time    1.1467

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.3807125E-02  (-0.1224742E-03)
 number of electron       2.0000000 magnetization      -0.0000000
 augmentation part        0.0417686 magnetization      -0.0000000

 Broyden mixing:
  rms(total) = 0.10681E-01    rms(broyden)= 0.10680E-01
  rms(prec ) = 0.14643E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2264
  2.2878  1.5451  1.5451  0.6790  0.6790  0.6221

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.30452510
  -Hartree energ DENC   =       -27.44875878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.31694168
  PAW double counting   =        25.46009378      -25.51294763
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.84082601
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75396186 eV

  energy without entropy =       -6.75396186  energy(sigma->0) =       -6.75396186


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




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


    POTLOK:  cpu time    0.7379: real time    0.7382
    SETDIJ:  cpu time    0.1212: real time    0.1212
     EDDAV:  cpu time    0.1515: real time    0.1516
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0659: real time    0.0660
    MIXING:  cpu time    0.0224: real time    0.0224
    --------------------------------------------
      LOOP:  cpu time    1.0990: real time    1.0995

 eigenvalue-minimisations  :    32
 total energy-change (2. order) : 0.1773587E-02  (-0.2366906E-03)
 number of electron       2.0000000 magnetization      -0.0000000
 augmentation part        0.0417690 magnetization       0.0000000

 Broyden mixing:
  rms(total) = 0.34063E-02    rms(broyden)= 0.34055E-02
  rms(prec ) = 0.63356E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4032
  3.1866  2.3376  1.1477  1.1477  0.6892  0.6892  0.6247

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.30452510
  -Hartree energ DENC   =       -27.51440849
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.32130053
  PAW double counting   =        25.25036625      -25.30218253
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.77879913
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75218827 eV

  energy without entropy =       -6.75218827  energy(sigma->0) =       -6.75218827


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




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


    POTLOK:  cpu time    0.7452: real time    0.7478
    SETDIJ:  cpu time    0.1255: real time    0.1255
     EDDAV:  cpu time    0.1440: real time    0.1441
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0656: real time    0.0657
    MIXING:  cpu time    0.0178: real time    0.0179
    --------------------------------------------
      LOOP:  cpu time    1.0983: real time    1.1011

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1906868E-02  (-0.4319493E-04)
 number of electron       2.0000000 magnetization       0.0000000
 augmentation part        0.0417671 magnetization       0.0000000

 Broyden mixing:
  rms(total) = 0.51081E-02    rms(broyden)= 0.51076E-02
  rms(prec ) = 0.63717E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3829
  3.2952  2.3432  1.3035  1.3035  0.7656  0.7656  0.6432  0.6432

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.30452510
  -Hartree energ DENC   =       -27.55780033
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.32315539
  PAW double counting   =        25.18416476      -25.23576696
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.73938310
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75409514 eV

  energy without entropy =       -6.75409514  energy(sigma->0) =       -6.75409514


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




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


    POTLOK:  cpu time    0.7275: real time    0.7278
    SETDIJ:  cpu time    0.1258: real time    0.1258
     EDDAV:  cpu time    0.2067: real time    0.2068
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0605: real time    0.0605
    MIXING:  cpu time    0.0232: real time    0.0232
    --------------------------------------------
      LOOP:  cpu time    1.1438: real time    1.1442

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.7113055E-03  (-0.7226788E-04)
 number of electron       2.0000000 magnetization       0.0000000
 augmentation part        0.0417383 magnetization      -0.0000000

 Broyden mixing:
  rms(total) = 0.11480E-02    rms(broyden)= 0.11469E-02
  rms(prec ) = 0.23072E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4305
  3.2597  2.6268  1.9487  1.0680  1.0680  0.8670  0.6271  0.7046  0.7046

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.30452510
  -Hartree energ DENC   =       -27.59991480
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.32714301
  PAW double counting   =        25.21670013      -25.26870727
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.70156262
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75480645 eV

  energy without entropy =       -6.75480645  energy(sigma->0) =       -6.75480645


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




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


    POTLOK:  cpu time    0.7761: real time    0.7772
    SETDIJ:  cpu time    0.1211: real time    0.1212
     EDDAV:  cpu time    0.1332: real time    0.1333
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0682: real time    0.0682
    MIXING:  cpu time    0.0191: real time    0.0191
    --------------------------------------------
      LOOP:  cpu time    1.1179: real time    1.1191

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1573915E-02  (-0.1989491E-04)
 number of electron       2.0000000 magnetization       0.0000000
 augmentation part        0.0417337 magnetization      -0.0000000

 Broyden mixing:
  rms(total) = 0.21980E-02    rms(broyden)= 0.21977E-02
  rms(prec ) = 0.25225E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5787
  4.3812  3.1206  2.1568  1.2510  1.2510  0.8296  0.8296  0.6239  0.6720  0.6720

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.30452510
  -Hartree energ DENC   =       -27.61082086
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.32638630
  PAW double counting   =        25.20656104      -25.25867600
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.69136594
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75638036 eV

  energy without entropy =       -6.75638036  energy(sigma->0) =       -6.75638036


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




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


    POTLOK:  cpu time    0.7792: real time    0.7795
    SETDIJ:  cpu time    0.1222: real time    0.1222
     EDDAV:  cpu time    0.1496: real time    0.1497
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0663: real time    0.0663
    MIXING:  cpu time    0.0184: real time    0.0184
    --------------------------------------------
      LOOP:  cpu time    1.1357: real time    1.1362

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.6942782E-03  (-0.3910506E-05)
 number of electron       2.0000000 magnetization      -0.0000000
 augmentation part        0.0417320 magnetization      -0.0000000

 Broyden mixing:
  rms(total) = 0.15015E-02    rms(broyden)= 0.15015E-02
  rms(prec ) = 0.17474E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6508
  5.1828  3.3404  2.2255  1.4064  1.4064  0.9551  0.9551  0.7093  0.7093  0.6341
  0.6341

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.30452510
  -Hartree energ DENC   =       -27.60850917
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.32517190
  PAW double counting   =        25.20082862      -25.25288849
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.69321260
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75707464 eV

  energy without entropy =       -6.75707464  energy(sigma->0) =       -6.75707464


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




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


    POTLOK:  cpu time    0.7692: real time    0.7695
    SETDIJ:  cpu time    0.1238: real time    0.1238
     EDDAV:  cpu time    0.1446: real time    0.1446
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0320: real time    0.0320
    --------------------------------------------
      LOOP:  cpu time    1.1287: real time    1.1292

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2303223E-03  (-0.4152016E-05)
 number of electron       2.0000000 magnetization      -0.0000000
 augmentation part        0.0417353 magnetization      -0.0000000

 Broyden mixing:
  rms(total) = 0.30765E-03    rms(broyden)= 0.30730E-03
  rms(prec ) = 0.53565E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7164
  5.7981  3.5806  2.2999  1.8056  1.5755  1.0488  1.0488  0.7450  0.7450  0.6232
  0.6633  0.6633

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.30452510
  -Hartree energ DENC   =       -27.60313187
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.32407274
  PAW double counting   =        25.19936148      -25.25133036
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.69781205
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75730496 eV

  energy without entropy =       -6.75730496  energy(sigma->0) =       -6.75730496


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




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


    POTLOK:  cpu time    0.7480: real time    0.7493
    SETDIJ:  cpu time    0.1210: real time    0.1211
     EDDAV:  cpu time    0.1384: real time    0.1385
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0646: real time    0.0647
    MIXING:  cpu time    0.0224: real time    0.0224
    --------------------------------------------
      LOOP:  cpu time    1.0946: real time    1.0960

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1672494E-03  (-0.2122413E-05)
 number of electron       2.0000000 magnetization      -0.0000000
 augmentation part        0.0417363 magnetization       0.0000000

 Broyden mixing:
  rms(total) = 0.51656E-03    rms(broyden)= 0.51636E-03
  rms(prec ) = 0.56957E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8352
  6.7081  4.0975  2.7891  2.2153  1.3427  1.3427  0.9789  0.9789  0.7317  0.7317
  0.6795  0.6226  0.6385

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.30452510
  -Hartree energ DENC   =       -27.59901911
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.32331892
  PAW double counting   =        25.19487124      -25.24678823
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.70139013
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75747221 eV

  energy without entropy =       -6.75747221  energy(sigma->0) =       -6.75747221


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




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


    POTLOK:  cpu time    0.7613: real time    0.7644
    SETDIJ:  cpu time    0.1210: real time    0.1210
     EDDAV:  cpu time    0.1448: real time    0.1449
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0653: real time    0.0653
    MIXING:  cpu time    0.0291: real time    0.0291
    --------------------------------------------
      LOOP:  cpu time    1.1215: real time    1.1247

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.7101569E-04  (-0.2124115E-06)
 number of electron       2.0000000 magnetization       0.0000000
 augmentation part        0.0417355 magnetization       0.0000000

 Broyden mixing:
  rms(total) = 0.35731E-03    rms(broyden)= 0.35731E-03
  rms(prec ) = 0.39187E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8567
  7.1993  4.3262  2.9653  2.2545  1.4754  1.4754  1.0546  1.0546  0.7816  0.7816
  0.6866  0.6866  0.6258  0.6258

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.30452510
  -Hartree energ DENC   =       -27.59915236
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.32324687
  PAW double counting   =        25.19382091      -25.24574030
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.70125345
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75754323 eV

  energy without entropy =       -6.75754323  energy(sigma->0) =       -6.75754323


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




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


    POTLOK:  cpu time    0.7596: real time    0.7606
    SETDIJ:  cpu time    0.1238: real time    0.1238
     EDDAV:  cpu time    0.1305: real time    0.1306
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0570: real time    0.0570
    MIXING:  cpu time    0.0293: real time    0.0293
    --------------------------------------------
      LOOP:  cpu time    1.1003: real time    1.1015

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1010605E-04  (-0.1820261E-06)
 number of electron       2.0000000 magnetization       0.0000000
 augmentation part        0.0417343 magnetization       0.0000000

 Broyden mixing:
  rms(total) = 0.64418E-04    rms(broyden)= 0.64332E-04
  rms(prec ) = 0.86213E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9308
  7.7232  4.5701  3.2353  2.4841  2.1004  1.4776  1.1205  1.1205  0.8848  0.8848
  0.7165  0.7165  0.6750  0.6308  0.6215

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.30452510
  -Hartree energ DENC   =       -27.60103602
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.32346444
  PAW double counting   =        25.19437262      -25.24631510
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.69957438
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75755333 eV

  energy without entropy =       -6.75755333  energy(sigma->0) =       -6.75755333


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




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


    POTLOK:  cpu time    0.7365: real time    0.7368
    SETDIJ:  cpu time    0.1253: real time    0.1254
     EDDAV:  cpu time    0.1470: real time    0.1471
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0648: real time    0.0648
    MIXING:  cpu time    0.0289: real time    0.0289
    --------------------------------------------
      LOOP:  cpu time    1.1026: real time    1.1030

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1713990E-04  (-0.5955701E-07)
 number of electron       2.0000000 magnetization       0.0000000
 augmentation part        0.0417339 magnetization      -0.0000000

 Broyden mixing:
  rms(total) = 0.69211E-04    rms(broyden)= 0.69170E-04
  rms(prec ) = 0.74349E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9860
  8.3799  5.0026  3.6962  2.7251  2.2032  1.3834  1.3834  1.0461  1.0461  0.8031
  0.8031  0.7013  0.7013  0.6513  0.6193  0.6307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.30452510
  -Hartree energ DENC   =       -27.60206601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.32357426
  PAW double counting   =        25.19541619      -25.24737096
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.69865905
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75757047 eV

  energy without entropy =       -6.75757047  energy(sigma->0) =       -6.75757047


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




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


    POTLOK:  cpu time    0.7620: real time    0.7641
    SETDIJ:  cpu time    0.1227: real time    0.1227
     EDDAV:  cpu time    0.2162: real time    0.2163
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0569: real time    0.0570
    MIXING:  cpu time    0.0285: real time    0.0285
    --------------------------------------------
      LOOP:  cpu time    1.1865: real time    1.1888

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2728049E-05  (-0.3452724E-08)
 number of electron       2.0000000 magnetization      -0.0000000
 augmentation part        0.0417340 magnetization      -0.0000000

 Broyden mixing:
  rms(total) = 0.51363E-04    rms(broyden)= 0.51361E-04
  rms(prec ) = 0.55476E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9636
  8.4896  5.1162  3.7738  2.7321  2.2264  1.4893  1.4893  1.1267  1.1267  0.8911
  0.8911  0.7258  0.7258  0.6655  0.6655  0.6228  0.6228

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.30452510
  -Hartree energ DENC   =       -27.60203203
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.32356574
  PAW double counting   =        25.19568902      -25.24764253
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.69868850
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75757320 eV

  energy without entropy =       -6.75757320  energy(sigma->0) =       -6.75757320


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




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


    POTLOK:  cpu time    0.7495: real time    0.7498
    SETDIJ:  cpu time    0.1248: real time    0.1248
     EDDAV:  cpu time    0.1516: real time    0.1517
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0664: real time    0.0665
    MIXING:  cpu time    0.0254: real time    0.0254
    --------------------------------------------
      LOOP:  cpu time    1.1179: real time    1.1184

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1382262E-05  (-0.5955480E-08)
 number of electron       2.0000000 magnetization      -0.0000000
 augmentation part        0.0417342 magnetization       0.0000000

 Broyden mixing:
  rms(total) = 0.14324E-04    rms(broyden)= 0.14320E-04
  rms(prec ) = 0.15544E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9986
  8.5836  5.3196  3.9361  2.9142  2.5777  2.1578  1.4977  1.1586  1.0774  1.0366
  0.8990  0.7923  0.7258  0.7078  0.7078  0.6180  0.6353  0.6298

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.30452510
  -Hartree energ DENC   =       -27.60178839
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.32352991
  PAW double counting   =        25.19564014      -25.24758926
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.69890209
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75757458 eV

  energy without entropy =       -6.75757458  energy(sigma->0) =       -6.75757458


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




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


    POTLOK:  cpu time    0.7508: real time    0.7511
    SETDIJ:  cpu time    0.1231: real time    0.1231
     EDDAV:  cpu time    0.1518: real time    0.1519
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0731: real time    0.0732
    MIXING:  cpu time    0.0253: real time    0.0253
    --------------------------------------------
      LOOP:  cpu time    1.1242: real time    1.1247

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4178234E-06  (-0.8695160E-09)
 number of electron       2.0000000 magnetization      -0.0000000
 augmentation part        0.0417343 magnetization       0.0000000

 Broyden mixing:
  rms(total) = 0.72728E-05    rms(broyden)= 0.72641E-05
  rms(prec ) = 0.81187E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9809
  8.6271  5.4195  4.0717  3.2040  2.6422  2.1865  1.4536  1.3183  1.0923  1.0923
  0.8981  0.8981  0.7382  0.7382  0.6899  0.6899  0.6168  0.6303  0.6303

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.30452510
  -Hartree energ DENC   =       -27.60168367
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.32351449
  PAW double counting   =        25.19544143      -25.24738930
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.69899304
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75757500 eV

  energy without entropy =       -6.75757500  energy(sigma->0) =       -6.75757500


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




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


    POTLOK:  cpu time    0.7749: real time    0.7753
    SETDIJ:  cpu time    0.1242: real time    0.1242
     EDDAV:  cpu time    0.1354: real time    0.1355
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0581: real time    0.0581
    MIXING:  cpu time    0.0235: real time    0.0235
    --------------------------------------------
      LOOP:  cpu time    1.1162: real time    1.1167

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.1550926E-06  (-0.1052385E-09)
 number of electron       2.0000000 magnetization       0.0000000
 augmentation part        0.0417343 magnetization       0.0000000

 Broyden mixing:
  rms(total) = 0.76119E-05    rms(broyden)= 0.76113E-05
  rms(prec ) = 0.80359E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9432
  8.6407  5.4366  4.1266  3.2497  2.6322  2.1833  1.4680  1.4680  1.1437  1.1437
  0.9418  0.9418  0.7754  0.7754  0.7023  0.7023  0.6464  0.6464  0.6195  0.6195

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.30452510
  -Hartree energ DENC   =       -27.60169496
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.32351614
  PAW double counting   =        25.19542149      -25.24736966
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.69898327
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75757516 eV

  energy without entropy =       -6.75757516  energy(sigma->0) =       -6.75757516


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




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


    POTLOK:  cpu time    0.7698: real time    0.7702
    SETDIJ:  cpu time    0.1211: real time    0.1212
     EDDAV:  cpu time    0.1437: real time    0.1437
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0684: real time    0.0685
    MIXING:  cpu time    0.0268: real time    0.0269
    --------------------------------------------
      LOOP:  cpu time    1.1300: real time    1.1305

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.9641888E-07  (-0.8990853E-10)
 number of electron       2.0000000 magnetization       0.0000000
 augmentation part        0.0417342 magnetization      -0.0000000

 Broyden mixing:
  rms(total) = 0.14098E-05    rms(broyden)= 0.14092E-05
  rms(prec ) = 0.16201E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9943
  8.6643  5.4720  4.3426  3.5712  2.8869  2.5489  2.1672  1.5010  1.1960  1.0900
  1.0900  0.9619  0.8899  0.7839  0.7579  0.7128  0.7128  0.6612  0.6320  0.6191
  0.6191

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.30452510
  -Hartree energ DENC   =       -27.60173016
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.32352139
  PAW double counting   =        25.19547270      -25.24742134
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.69895295
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75757525 eV

  energy without entropy =       -6.75757525  energy(sigma->0) =       -6.75757525


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




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


    POTLOK:  cpu time    0.7763: real time    0.7766
    SETDIJ:  cpu time    0.1222: real time    0.1223
     EDDAV:  cpu time    0.1414: real time    0.1415
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0373: real time    0.0374
    --------------------------------------------
      LOOP:  cpu time    1.1363: real time    1.1368

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.2563420E-07  (-0.3210587E-10)
 number of electron       2.0000000 magnetization      -0.0000000
 augmentation part        0.0417342 magnetization       0.0000000

 Broyden mixing:
  rms(total) = 0.89223E-06    rms(broyden)= 0.89140E-06
  rms(prec ) = 0.10576E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9546
  8.6660  5.4940  4.4324  3.6888  2.9355  2.5846  2.1639  1.4955  1.2381  1.1025
  1.1025  0.9381  0.9381  0.7915  0.7915  0.7147  0.7147  0.6776  0.6639  0.6176
  0.6229  0.6268

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.30452510
  -Hartree energ DENC   =       -27.60173757
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.32352262
  PAW double counting   =        25.19547178      -25.24742057
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.69894664
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75757528 eV

  energy without entropy =       -6.75757528  energy(sigma->0) =       -6.75757528


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




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


    POTLOK:  cpu time    0.7668: real time    0.7671
    SETDIJ:  cpu time    0.1252: real time    0.1252
     EDDAV:  cpu time    0.1439: real time    0.1440
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    1.0359: real time    1.0363

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4208385E-08  (-0.2094325E-11)
 number of electron       2.0000000 magnetization      -0.0000000
 augmentation part        0.0417342 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.00974467
  Ewald energy   TEWEN  =        11.30452510
  -Hartree energ DENC   =       -27.60173311
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.32352198
  PAW double counting   =        25.19545997      -25.24740873
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -20.69895050
  atomic energy  EATOM  =        24.95726533
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.75757528 eV

  energy without entropy =       -6.75757528  energy(sigma->0) =       -6.75757528


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201
  (the norm of the test charge is              1.0000)
       1 -41.6245       2 -41.6245
 
 
 
 E-fermi : -10.2424     XC(G=0):  -0.3749     alpha+bet : -0.0552


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3495      1.00000
      2      -0.1643      0.00000
      3       0.4135      0.00000
      4       0.9588      0.00000
      5       0.9588      0.00000
      6       1.3562      0.00000
      7       1.3826      0.00000
      8       1.3881      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3495      1.00000
      2      -0.1643      0.00000
      3       0.4135      0.00000
      4       0.9588      0.00000
      5       0.9588      0.00000
      6       1.3562      0.00000
      7       1.3826      0.00000
      8       1.3881      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
 -2.342  -4.037  -0.000  -0.009  -0.000
 -4.037  -6.871  -0.000  -0.018  -0.000
 -0.000  -0.000  -0.339   0.000  -0.000
 -0.009  -0.018   0.000  -0.319   0.000
 -0.000  -0.000  -0.000   0.000  -0.339
 pseudopotential strength for first ion, spin component:           2
 -2.342  -4.037   0.000  -0.009  -0.000
 -4.037  -6.871   0.000  -0.018  -0.000
  0.000   0.000  -0.339  -0.000   0.000
 -0.009  -0.018  -0.000  -0.319   0.000
 -0.000  -0.000   0.000   0.000  -0.339
 total augmentation occupancy for first ion, spin component:           1
  3.159  -0.499   0.000   0.392  -0.000
 -0.499   0.079  -0.000  -0.062   0.000
  0.000  -0.000   0.000   0.000   0.000
  0.392  -0.062   0.000   0.049  -0.000
 -0.000   0.000   0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
  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  -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        0.617   0.029   0.000   0.646
    2        0.617   0.029   0.000   0.646
--------------------------------------------------
tot          1.234   0.058   0.000   1.292
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000   0.000  -0.000
    2        0.000  -0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000   0.000  -0.000
 
    CHARGE:  cpu time    0.0601: real time    0.0602
    FORLOC:  cpu time    0.0106: real time    0.0107
    FORNL :  cpu time    0.0267: real time    0.0267
    STRESS:  cpu time    0.1239: real time    0.1240
    FORHAR:  cpu time    0.0999: real time    0.1000
    MIXING:  cpu time    0.0355: real time    0.0356
    OFIELD:  cpu time    0.0001: real time    0.0001

  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      -2.73211    -2.73211    16.76875     0.00000    -0.00000    -0.00000
  Hartree     8.45940     8.45940    10.68293     0.00000    -0.00000    -0.00000
  E(xc)      -6.00079    -6.00079    -5.78122     0.00000    -0.00000    -0.00000
  Local     -15.67019   -15.67019   -29.22896    -0.00000     0.00000     0.00000
  n-local    -5.46195    -5.46195    -6.44836    -0.00000     0.00000    -0.00000
  augment     0.27490     0.27490     0.19963     0.00000     0.00000     0.00000
  Kinetic    20.99786    20.99786    13.91659    -0.00000     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.12313    -0.12313     0.11910     0.00000     0.00000     0.00000
  in kB      -0.19727    -0.19727     0.19081     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
 -----------------------------------------------------------------------------------------------
   -.178E-09 0.435E-10 0.207E+02   0.262E-17 0.165E-17 -.263E+02   -.128E-08 0.109E-10 0.520E+01   0.213E-09 -.408E-10 0.647E-06
   -.175E-09 0.358E-10 -.207E+02   -.369E-17 -.325E-17 0.263E+02   -.127E-08 0.735E-11 -.520E+01   0.210E-09 -.467E-10 -.643E-06
 -----------------------------------------------------------------------------------------------
   -.353E-09 0.793E-10 -.503E-08   -.108E-17 -.160E-17 0.000E+00   -.255E-08 0.183E-10 -.304E-07   0.423E-09 -.875E-10 0.455E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      5.00000      5.00000      4.63000        -0.000000      0.000000     -0.371735
      5.00000      5.00000      5.37000         0.000000     -0.000000      0.371735
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -6.75757528 eV

  energy  without entropy=       -6.75757528  energy(sigma->0) =       -6.75757528
 


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


    POTLOK:  cpu time    0.8535: real time    0.8539


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


     LOOP+:  cpu time   32.4752: real time   32.4984
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.617   0.029   0.000   0.646
    2        0.617   0.029   0.000   0.646
--------------------------------------------------
tot          1.234   0.058   0.000   1.292
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1       -0.000   0.000   0.000  -0.000
    2        0.000  -0.000   0.000   0.000
--------------------------------------------------
tot         -0.000   0.000   0.000  -0.000
 

 total amount of memory used by VASP MPI-rank0   143710. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       1298. kBytes
   fftplans  :      26899. kBytes
   grid      :      84354. kBytes
   one-center:          4. kBytes
   wavefun   :       1155. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       37.450
                            User time (sec):       32.855
                          System time (sec):        4.595
                         Elapsed time (sec):       37.584
  
                   Maximum memory used (kb):      258912.
                   Average memory used (kb):           0.
  
                          Minor page faults:       962326
                          Major page faults:            0
                 Voluntary context switches:          602
