 vasp.6.2.1 16May21 (build Oct 21 2023 21:03:18) complex                        
  
 executed on             LinuxIFC date 2024.06.17  12:46:34
 running on    2 total cores
 distrk:  each k-point on    2 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    2 groups


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


 INCAR:
   ENCUT = 600.000000
   POTIM = 1.000000
   SIGMA = 0.200000
   TEBEG = 300.000000
   EDIFF = 1.00e-06
   EDIFFG = 1.00e-05
   ALGO = normal
   GGA = PE
   PREC = normal
   IALGO = 48
   IBRION = 0
   ISIF = 4
   ISMEAR = 2
   ISTART = 0
   ISYM = 0
   IWAVPR = 11
   MAXMIX = 40
   NELMIN = 4
   NPAR = 13
   NSIM = 4
   NSW = 0
   NWRITE = 0
   IVDW = 12
   NCORE = 1
   NBLOCK = 1
   KBLOCK = 10
   LCHARG = .FALSE.
   LPLANE = .TRUE.
   LVDW = .TRUE.
   LWAVE = .FALSE.
   LREAL = .FALSE.

 POTCAR:    PAW_PBE C 08Apr2002                   
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     The value NPAR = 13 specified in the INCAR file was overwritten,        |
|     because it was not compatible with the 2 processes available:           |
|     NPAR = 2                                                                |
|     was used instead, please check that this makes sense for your           |
|     machine.                                                                |
|                                                                             |
 -----------------------------------------------------------------------------

 POTCAR:    PAW_PBE C 08Apr2002                   
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
  PAW_PBE C 08Apr2002                   :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0057 (will be added to EATOM!!)
 
 
 POSCAR:  C
  positions 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  0.161  0.164  0.501-   6 1.38   4 1.40   2 1.42
   2  0.326  0.335  0.502-   5 1.42   1 1.42   3 1.43
   3  0.173  0.671  0.502-   4 1.40   2 1.43   8 1.45
   4  0.338  0.834  0.498-   3 1.40   1 1.40   7 1.42
   5  0.659  0.165  0.500-   8 1.39   2 1.42   6 1.44
   6  0.835  0.327  0.498-   1 1.38   5 1.44   7 1.45
   7  0.672  0.669  0.499-   8 1.40   4 1.42   6 1.45
   8  0.833  0.838  0.499-   5 1.39   7 1.40   3 1.45
 

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


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

                                     Primitive cell                                     

  volume of cell :     421.3148

  direct lattice vectors                    reciprocal lattice vectors
     4.905402909  0.000000000  0.000000000     0.203856853 -0.117696809  0.000000000
     2.452701454  4.248203535  0.000000000     0.000000000  0.235393618  0.000000000
     0.000000000  0.000000000 20.217467936     0.000000000  0.000000000  0.049462178

  length of vectors
     4.905402909  4.905402909 20.217467936     0.235393618  0.235393618  0.049462178

  position of ions in fractional coordinates (direct lattice)
     0.160857613  0.164156821  0.501035627
     0.325700014  0.334627472  0.502138015
     0.172562907  0.671101392  0.502223301
     0.338330501  0.834297185  0.497513554
     0.659402386  0.165265119  0.499556892
     0.835198724  0.327357516  0.497844840
     0.672158495  0.668989877  0.499236212
     0.832666722  0.837693578  0.498683727

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5
                 6           6
                 7           7
                 8           8

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    2    2    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.101928427 -0.058848404  0.000000000     0.500000000  0.000000000  0.000000000
     0.000000000  0.117696809  0.000000000     0.000000000  0.500000000  0.000000000
     0.000000000  0.000000000  0.049462178     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.117696809  0.117696809  0.049462178

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.500000000  0.500000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      6 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.250000  0.250000  0.000000      2.000000
  0.000000  0.250000  0.000000      2.000000
 -0.250000 -0.000000  0.000000      2.000000
 -0.250000  0.250000  0.000000      2.000000
  0.500000 -0.250000  0.000000      2.000000
 -0.250000  0.500000  0.000000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.050964  0.029424  0.000000      2.000000
  0.000000  0.058848  0.000000      2.000000
 -0.050964  0.029424  0.000000      2.000000
 -0.050964  0.088273  0.000000      2.000000
  0.101928 -0.117697  0.000000      2.000000
 -0.050964  0.147121  0.000000      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      6   k-points in BZ     NKDIM =      6   number of bands    NBANDS=     22
   number of dos      NEDOS =    301   number of ions     NIONS =      8
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = 113400
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   3375
   dimension x,y,z NGX =    30 NGY =   30 NGZ =  126
   dimension x,y,z NGXF=    60 NGYF=   60 NGZF=  252
   support grid    NGXF=    60 NGYF=   60 NGZF=  252
   ions per type =               8
   NGX,Y,Z   is equivalent  to a cutoff of  10.17, 10.17, 10.36 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  20.33, 20.33, 20.72 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   C                                      

 Startparameter for this run:
   NWRITE =      0    write-flag & timer
   PREC   = normal    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  600.0 eV  44.10 Ry    6.64 a.u.   9.80  9.80 40.38*2*pi/ulx,y,z
   ENINI  =  600.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  4; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      4    stress and relaxation
   IWAVPR =     11    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  = 1.0000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =  300.0;   TEEND  = 300.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.63E+46 mass=  -0.550E-27a.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 =  12.01
  Ionic Valenz
   ZVAL   =   4.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =      32.0000    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 =     2;   SIGMA  =   0.20  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=  40

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.11E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      52.66       355.40
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.693302  1.310151  6.539884  0.480668
  Thomas-Fermi vector in A             =   1.775478
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    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     =    PE    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
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            6
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Methfessel and Paxton  Order N= 2 SIGMA  =   0.20


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


  energy-cutoff  :      600.00
  volume of cell :      421.31
      direct lattice vectors                 reciprocal lattice vectors
     4.905402909  0.000000000  0.000000000     0.203856853 -0.117696809  0.000000000
     2.452701454  4.248203535  0.000000000     0.000000000  0.235393618  0.000000000
     0.000000000  0.000000000 20.217467936     0.000000000  0.000000000  0.049462178

  length of vectors
     4.905402909  4.905402909 20.217467936     0.235393618  0.235393618  0.049462178


 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.05096421  0.02942420  0.00000000       0.167
   0.00000000  0.05884840  0.00000000       0.167
  -0.05096421  0.02942420  0.00000000       0.167
  -0.05096421  0.08827261  0.00000000       0.167
   0.10192843 -0.11769681  0.00000000       0.167
  -0.05096421  0.14712101  0.00000000       0.167
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.25000000  0.25000000  0.00000000       0.167
   0.00000000  0.25000000  0.00000000       0.167
  -0.25000000 -0.00000000  0.00000000       0.167
  -0.25000000  0.25000000  0.00000000       0.167
   0.50000000 -0.25000000  0.00000000       0.167
  -0.25000000  0.50000000  0.00000000       0.167
 
 position of ions in fractional coordinates (direct lattice) 
   0.16085761  0.16415682  0.50103563
   0.32570001  0.33462747  0.50213801
   0.17256291  0.67110139  0.50222330
   0.33833050  0.83429719  0.49751355
   0.65940239  0.16526512  0.49955689
   0.83519872  0.32735752  0.49784484
   0.67215850  0.66898988  0.49923621
   0.83266672  0.83769358  0.49868373
 
 position of ions in cartesian coordinates  (Angst):
   1.19169907  0.69737159 10.12967173
   2.41843108  1.42156561 10.15195921
   2.49250195  2.85097531 10.15368349
   3.70592935  3.54426425 10.05846433
   3.63998038  0.70207986 10.09977544
   4.89989650  1.39068136 10.06516209
   4.93804068  2.84200516 10.09329211
   6.13917802  3.55869282 10.08212226
 


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


 k-point   1 :   0.2500 0.2500 0.0000  plane waves:   14065
 k-point   2 :   0.0000 0.2500 0.0000  plane waves:   14065
 k-point   3 :  -0.2500-0.0000 0.0000  plane waves:   14065
 k-point   4 :  -0.2500 0.2500 0.0000  plane waves:   14036
 k-point   5 :   0.5000-0.2500 0.0000  plane waves:   14036
 k-point   6 :  -0.2500 0.5000 0.0000  plane waves:   14036

 maximum and minimum number of plane-waves per node :     14065    14036

 maximum number of plane-waves:     14065
 maximum index in each direction: 
   IXMAX=   10   IYMAX=   10   IZMAX=   40
   IXMIN=  -10   IYMIN=  -10   IZMIN=  -40


 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    94358. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       7201. kBytes
   fftplans  :      15774. kBytes
   grid      :      26438. kBytes
   one-center:         24. kBytes
   wavefun   :      14921. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 19   NGZ = 81
  (NGX  = 60   NGY  = 60   NGZ  =252)
  gives a total of  29241 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      32.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         1547 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.236
 Maximum number of real-space cells 4x 4x 1
 Maximum number of reciprocal cells 2x 2x 7

    FEWALD:  cpu time    0.0005: real time    0.0005


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


    POTLOK:  cpu time    0.1084: real time    0.1085
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.6925: real time    0.6925
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.8030: real time    0.8031

 eigenvalue-minimisations  :   296
 total energy-change (2. order) : 0.2898112E+03  (-0.1241807E+04)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.47852970
  Ewald energy   TEWEN  =      5325.51443355
  -Hartree energ DENC   =     -6171.86348664
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.70669933
  PAW double counting   =       868.17637104     -872.73161751
  entropy T*S    EENTRO =         0.00907918
  eigenvalues    EBANDS =      -154.68109192
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       289.81121879 eV

  energy without entropy =      289.80213961  energy(sigma->0) =      289.80894900


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




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


     EDDAV:  cpu time    0.9553: real time    0.9555
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.9555: real time    0.9557

 eigenvalue-minimisations  :   418
 total energy-change (2. order) :-0.3163938E+03  (-0.3045401E+03)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.47852970
  Ewald energy   TEWEN  =      5325.51443355
  -Hartree energ DENC   =     -6171.86348664
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.70669933
  PAW double counting   =       868.17637104     -872.73161751
  entropy T*S    EENTRO =         0.00396410
  eigenvalues    EBANDS =      -471.06977773
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -26.58258209 eV

  energy without entropy =      -26.58654620  energy(sigma->0) =      -26.58357312


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




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


     EDDAV:  cpu time    0.8081: real time    0.8083
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.8082: real time    0.8085

 eigenvalue-minimisations  :   294
 total energy-change (2. order) :-0.5051720E+02  (-0.5015315E+02)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.47852970
  Ewald energy   TEWEN  =      5325.51443355
  -Hartree energ DENC   =     -6171.86348664
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.70669933
  PAW double counting   =       868.17637104     -872.73161751
  entropy T*S    EENTRO =         0.00619922
  eigenvalues    EBANDS =      -521.58921666
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -77.09978591 eV

  energy without entropy =      -77.10598513  energy(sigma->0) =      -77.10133571


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




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


     EDDAV:  cpu time    0.7656: real time    0.7657
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.7658: real time    0.7659

 eigenvalue-minimisations  :   314
 total energy-change (2. order) :-0.1704152E+01  (-0.1694224E+01)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.47852970
  Ewald energy   TEWEN  =      5325.51443355
  -Hartree energ DENC   =     -6171.86348664
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.70669933
  PAW double counting   =       868.17637104     -872.73161751
  entropy T*S    EENTRO =         0.00576665
  eigenvalues    EBANDS =      -523.29293591
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -78.80393773 eV

  energy without entropy =      -78.80970438  energy(sigma->0) =      -78.80537939


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




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


     EDDAV:  cpu time    0.8693: real time    0.8693
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0522: real time    0.0522
    MIXING:  cpu time    0.0048: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    0.9265: real time    0.9265

 eigenvalue-minimisations  :   366
 total energy-change (2. order) :-0.5384740E-01  (-0.5376437E-01)
 number of electron      32.0000006 magnetization 
 augmentation part        0.8607498 magnetization 

 Broyden mixing:
  rms(total) = 0.12824E+01    rms(broyden)= 0.12823E+01
  rms(prec ) = 0.13705E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.47852970
  Ewald energy   TEWEN  =      5325.51443355
  -Hartree energ DENC   =     -6171.86348664
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       105.70669933
  PAW double counting   =       868.17637104     -872.73161751
  entropy T*S    EENTRO =         0.00575377
  eigenvalues    EBANDS =      -523.34677044
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -78.85778513 eV

  energy without entropy =      -78.86353890  energy(sigma->0) =      -78.85922358


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




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


    POTLOK:  cpu time    0.1092: real time    0.1092
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7819: real time    0.7850
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0504: real time    0.0504
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.9472: real time    0.9503

 eigenvalue-minimisations  :   330
 total energy-change (2. order) : 0.3829404E+01  (-0.3578153E+00)
 number of electron      32.0000006 magnetization 
 augmentation part        0.8236594 magnetization 

 Broyden mixing:
  rms(total) = 0.75092E+00    rms(broyden)= 0.75091E+00
  rms(prec ) = 0.79528E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1933
  2.1933

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.47852970
  Ewald energy   TEWEN  =      5325.51443355
  -Hartree energ DENC   =     -6217.75936095
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       107.65562264
  PAW double counting   =      1607.69126060    -1612.86385913
  entropy T*S    EENTRO =         0.00571980
  eigenvalues    EBANDS =      -474.95302958
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -75.02838131 eV

  energy without entropy =      -75.03410111  energy(sigma->0) =      -75.02981126


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




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


    POTLOK:  cpu time    0.1069: real time    0.1069
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7811: real time    0.7811
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0871: real time    0.0872
    MIXING:  cpu time    0.0059: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time    0.9831: real time    0.9832

 eigenvalue-minimisations  :   336
 total energy-change (2. order) : 0.1475378E+01  (-0.4797357E+00)
 number of electron      32.0000005 magnetization 
 augmentation part        0.7775341 magnetization 

 Broyden mixing:
  rms(total) = 0.19595E+00    rms(broyden)= 0.19592E+00
  rms(prec ) = 0.20360E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2308
  2.2308  2.2308

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.47852970
  Ewald energy   TEWEN  =      5325.51443355
  -Hartree energ DENC   =     -6279.38797729
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       110.25700886
  PAW double counting   =      3042.14609038    -3047.86745337
  entropy T*S    EENTRO =         0.00569491
  eigenvalues    EBANDS =      -413.90163200
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -73.55300320 eV

  energy without entropy =      -73.55869811  energy(sigma->0) =      -73.55442693


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




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


    POTLOK:  cpu time    0.2556: real time    0.2557
    SETDIJ:  cpu time    0.0047: real time    0.0047
     EDDAV:  cpu time    1.3907: real time    1.3932
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0591: real time    0.0591
    MIXING:  cpu time    0.0038: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    1.7142: real time    1.7167

 eigenvalue-minimisations  :   366
 total energy-change (2. order) : 0.2867498E-01  (-0.1061239E-01)
 number of electron      32.0000005 magnetization 
 augmentation part        0.7756211 magnetization 

 Broyden mixing:
  rms(total) = 0.19983E-01    rms(broyden)= 0.19974E-01
  rms(prec ) = 0.37668E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8484
  1.1362  2.0781  2.3308

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.47852970
  Ewald energy   TEWEN  =      5325.51443355
  -Hartree energ DENC   =     -6288.08551556
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       110.29276749
  PAW double counting   =      3401.29764713    -3406.79586198
  entropy T*S    EENTRO =         0.00569738
  eigenvalues    EBANDS =      -405.43432799
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -73.52432822 eV

  energy without entropy =      -73.53002560  energy(sigma->0) =      -73.52575256


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




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


    POTLOK:  cpu time    0.1088: real time    0.1088
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7912: real time    0.7914
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0552: real time    0.0552
    MIXING:  cpu time    0.0039: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time    0.9611: real time    0.9614

 eigenvalue-minimisations  :   322
 total energy-change (2. order) : 0.6864464E-02  (-0.6317070E-03)
 number of electron      32.0000005 magnetization 
 augmentation part        0.7741153 magnetization 

 Broyden mixing:
  rms(total) = 0.14901E-01    rms(broyden)= 0.14900E-01
  rms(prec ) = 0.30044E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9393
  1.0991  2.4671  2.4671  1.7242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.47852970
  Ewald energy   TEWEN  =      5325.51443355
  -Hartree energ DENC   =     -6292.41120133
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       110.36977381
  PAW double counting   =      3412.50510922    -3418.00454718
  entropy T*S    EENTRO =         0.00569735
  eigenvalues    EBANDS =      -401.17756094
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -73.51746376 eV

  energy without entropy =      -73.52316111  energy(sigma->0) =      -73.51888809


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




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


    POTLOK:  cpu time    0.1079: real time    0.1079
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.6851: real time    0.6854
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0041: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    0.8546: real time    0.8549

 eigenvalue-minimisations  :   264
 total energy-change (2. order) : 0.7463176E-02  (-0.6810946E-03)
 number of electron      32.0000005 magnetization 
 augmentation part        0.7733872 magnetization 

 Broyden mixing:
  rms(total) = 0.81135E-02    rms(broyden)= 0.81126E-02
  rms(prec ) = 0.16006E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9427
  3.1509  2.4873  1.9018  0.9278  1.2456

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.47852970
  Ewald energy   TEWEN  =      5325.51443355
  -Hartree energ DENC   =     -6301.98700732
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       110.46623265
  PAW double counting   =      3390.62027196    -3396.09841949
  entropy T*S    EENTRO =         0.00569734
  eigenvalues    EBANDS =      -391.71204103
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -73.51000058 eV

  energy without entropy =      -73.51569792  energy(sigma->0) =      -73.51142491


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




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


    POTLOK:  cpu time    0.1095: real time    0.1095
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7110: real time    0.7112
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0553: real time    0.0554
    MIXING:  cpu time    0.0042: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    0.8822: real time    0.8824

 eigenvalue-minimisations  :   288
 total energy-change (2. order) : 0.3920308E-03  (-0.2291042E-03)
 number of electron      32.0000005 magnetization 
 augmentation part        0.7726196 magnetization 

 Broyden mixing:
  rms(total) = 0.52186E-02    rms(broyden)= 0.52179E-02
  rms(prec ) = 0.98794E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1994
  4.7416  2.4458  2.1663  1.6412  0.9361  1.2654

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.47852970
  Ewald energy   TEWEN  =      5325.51443355
  -Hartree energ DENC   =     -6307.12181854
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       110.52383937
  PAW double counting   =      3398.08908331    -3403.56788323
  entropy T*S    EENTRO =         0.00569638
  eigenvalues    EBANDS =      -386.63379115
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -73.50960855 eV

  energy without entropy =      -73.51530493  energy(sigma->0) =      -73.51103264


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




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


    POTLOK:  cpu time    0.1076: real time    0.1076
    SETDIJ:  cpu time    0.0018: real time    0.0019
     EDDAV:  cpu time    0.7588: real time    0.7588
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0572: real time    0.0573
    MIXING:  cpu time    0.0043: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    0.9299: real time    0.9300

 eigenvalue-minimisations  :   314
 total energy-change (2. order) :-0.7843126E-03  (-0.1031156E-03)
 number of electron      32.0000005 magnetization 
 augmentation part        0.7723069 magnetization 

 Broyden mixing:
  rms(total) = 0.33771E-02    rms(broyden)= 0.33768E-02
  rms(prec ) = 0.53526E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2501
  5.4317  2.5467  2.5467  1.9451  1.2262  1.0272  1.0272

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.47852970
  Ewald energy   TEWEN  =      5325.51443355
  -Hartree energ DENC   =     -6311.13975751
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       110.54318494
  PAW double counting   =      3390.09047826    -3395.57377722
  entropy T*S    EENTRO =         0.00569607
  eigenvalues    EBANDS =      -382.63148271
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -73.51039286 eV

  energy without entropy =      -73.51608893  energy(sigma->0) =      -73.51181688


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




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


    POTLOK:  cpu time    0.1074: real time    0.1074
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7637: real time    0.7637
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0552: real time    0.0552
    MIXING:  cpu time    0.0045: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    0.9328: real time    0.9329

 eigenvalue-minimisations  :   318
 total energy-change (2. order) :-0.3065782E-02  (-0.2618398E-04)
 number of electron      32.0000005 magnetization 
 augmentation part        0.7723087 magnetization 

 Broyden mixing:
  rms(total) = 0.17544E-02    rms(broyden)= 0.17544E-02
  rms(prec ) = 0.27954E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4089
  6.7120  3.3052  2.3389  2.1230  1.4228  1.4228  0.9735  0.9735

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.47852970
  Ewald energy   TEWEN  =      5325.51443355
  -Hartree energ DENC   =     -6312.10146565
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       110.53381240
  PAW double counting   =      3395.36565846    -3400.84863522
  entropy T*S    EENTRO =         0.00569631
  eigenvalues    EBANDS =      -381.66379025
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -73.51345864 eV

  energy without entropy =      -73.51915495  energy(sigma->0) =      -73.51488272


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




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


    POTLOK:  cpu time    0.1120: real time    0.1121
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.6650: real time    0.6650
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0586: real time    0.0586
    MIXING:  cpu time    0.0047: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    0.8425: real time    0.8426

 eigenvalue-minimisations  :   264
 total energy-change (2. order) :-0.1941776E-02  (-0.1910040E-04)
 number of electron      32.0000005 magnetization 
 augmentation part        0.7723527 magnetization 

 Broyden mixing:
  rms(total) = 0.90171E-03    rms(broyden)= 0.90171E-03
  rms(prec ) = 0.13743E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6328
  7.8431  4.2914  2.6432  2.4423  2.0018  1.2441  1.2441  0.9927  0.9927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.47852970
  Ewald energy   TEWEN  =      5325.51443355
  -Hartree energ DENC   =     -6312.45689998
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       110.52563831
  PAW double counting   =      3393.32055356    -3398.80305477
  entropy T*S    EENTRO =         0.00569634
  eigenvalues    EBANDS =      -381.30259918
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -73.51540042 eV

  energy without entropy =      -73.52109676  energy(sigma->0) =      -73.51682450


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




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


    POTLOK:  cpu time    0.1069: real time    0.1070
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.7143: real time    0.7144
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0529: real time    0.0529
    MIXING:  cpu time    0.0049: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    0.8810: real time    0.8812

 eigenvalue-minimisations  :   282
 total energy-change (2. order) :-0.8993754E-03  (-0.9826471E-05)
 number of electron      32.0000005 magnetization 
 augmentation part        0.7723220 magnetization 

 Broyden mixing:
  rms(total) = 0.44057E-03    rms(broyden)= 0.44056E-03
  rms(prec ) = 0.58648E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6249
  8.2739  4.4250  2.7302  2.3118  2.3118  1.8854  1.2374  1.0456  1.0456  0.9820

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.47852970
  Ewald energy   TEWEN  =      5325.51443355
  -Hartree energ DENC   =     -6312.87299514
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       110.52851313
  PAW double counting   =      3393.97634038    -3399.45805095
  entropy T*S    EENTRO =         0.00569626
  eigenvalues    EBANDS =      -380.89106879
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -73.51629979 eV

  energy without entropy =      -73.52199605  energy(sigma->0) =      -73.51772386


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




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


    POTLOK:  cpu time    0.1097: real time    0.1097
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5929: real time    0.5931
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0521: real time    0.0522
    MIXING:  cpu time    0.0051: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    0.7619: real time    0.7622

 eigenvalue-minimisations  :   216
 total energy-change (2. order) :-0.1733614E-03  (-0.1000459E-05)
 number of electron      32.0000005 magnetization 
 augmentation part        0.7723036 magnetization 

 Broyden mixing:
  rms(total) = 0.17760E-03    rms(broyden)= 0.17756E-03
  rms(prec ) = 0.28221E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6116
  8.5414  4.8549  2.9087  2.5596  2.1374  2.1374  1.2760  1.2760  0.9916  1.0223
  1.0223

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.47852970
  Ewald energy   TEWEN  =      5325.51443355
  -Hartree energ DENC   =     -6312.91848910
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       110.52854100
  PAW double counting   =      3393.67916395    -3399.16133417
  entropy T*S    EENTRO =         0.00569624
  eigenvalues    EBANDS =      -380.84531639
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -73.51647316 eV

  energy without entropy =      -73.52216940  energy(sigma->0) =      -73.51789722


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




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


    POTLOK:  cpu time    0.1071: real time    0.1071
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5910: real time    0.5912
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0521: real time    0.0521
    MIXING:  cpu time    0.0054: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    0.7576: real time    0.7578

 eigenvalue-minimisations  :   216
 total energy-change (2. order) :-0.4250946E-04  (-0.2474818E-06)
 number of electron      32.0000005 magnetization 
 augmentation part        0.7723116 magnetization 

 Broyden mixing:
  rms(total) = 0.11065E-03    rms(broyden)= 0.11064E-03
  rms(prec ) = 0.18745E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6278
  8.5224  5.2264  3.2064  2.5795  2.5795  2.0233  2.0233  1.1565  1.1565  0.9785
  1.0407  1.0407

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.47852970
  Ewald energy   TEWEN  =      5325.51443355
  -Hartree energ DENC   =     -6312.92340764
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       110.52775132
  PAW double counting   =      3393.55395580    -3399.03590365
  entropy T*S    EENTRO =         0.00569625
  eigenvalues    EBANDS =      -380.83987305
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -73.51651566 eV

  energy without entropy =      -73.52221191  energy(sigma->0) =      -73.51793973


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




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


    POTLOK:  cpu time    0.1060: real time    0.1060
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5047: real time    0.5050
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0057: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time    0.6764: real time    0.6767

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.2019472E-04  (-0.6867318E-07)
 number of electron      32.0000005 magnetization 
 augmentation part        0.7723100 magnetization 

 Broyden mixing:
  rms(total) = 0.49621E-04    rms(broyden)= 0.49620E-04
  rms(prec ) = 0.10335E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5696
  8.5647  5.3786  3.5969  2.7390  2.4382  2.0587  2.0587  1.2178  1.2178  1.1726
  0.9951  0.9951  0.9711

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.47852970
  Ewald energy   TEWEN  =      5325.51443355
  -Hartree energ DENC   =     -6312.96437451
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       110.52790108
  PAW double counting   =      3393.66292925    -3399.14493852
  entropy T*S    EENTRO =         0.00569626
  eigenvalues    EBANDS =      -380.79901472
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -73.51653586 eV

  energy without entropy =      -73.52223212  energy(sigma->0) =      -73.51795992


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




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


    POTLOK:  cpu time    0.1116: real time    0.1116
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5086: real time    0.5089
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0059: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time    0.6833: real time    0.6837

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.7478238E-05  (-0.2556010E-07)
 number of electron      32.0000005 magnetization 
 augmentation part        0.7723088 magnetization 

 Broyden mixing:
  rms(total) = 0.45134E-04    rms(broyden)= 0.45133E-04
  rms(prec ) = 0.73237E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6209
  8.5364  5.6561  3.9311  3.0369  2.5396  2.5396  2.0020  2.0020  1.1517  1.1517
  0.9959  0.9959  0.9874  1.1659

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.47852970
  Ewald energy   TEWEN  =      5325.51443355
  -Hartree energ DENC   =     -6312.98874670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       110.52794744
  PAW double counting   =      3393.54172113    -3399.02376124
  entropy T*S    EENTRO =         0.00569625
  eigenvalues    EBANDS =      -380.77466554
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -73.51654334 eV

  energy without entropy =      -73.52223959  energy(sigma->0) =      -73.51796740


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




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


    POTLOK:  cpu time    0.1068: real time    0.1068
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5078: real time    0.5081
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0553: real time    0.0553
    MIXING:  cpu time    0.0062: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    0.6783: real time    0.6785

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.9059936E-05  (-0.6875368E-08)
 number of electron      32.0000005 magnetization 
 augmentation part        0.7723096 magnetization 

 Broyden mixing:
  rms(total) = 0.24879E-04    rms(broyden)= 0.24867E-04
  rms(prec ) = 0.30928E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6564
  8.5637  6.1449  4.6831  3.3277  2.5722  2.3540  1.9798  1.9316  1.9316  1.1667
  1.1667  0.9907  0.9907  1.0213  1.0213

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.47852970
  Ewald energy   TEWEN  =      5325.51443355
  -Hartree energ DENC   =     -6313.00799624
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       110.52783718
  PAW double counting   =      3393.60305997    -3399.08501602
  entropy T*S    EENTRO =         0.00569625
  eigenvalues    EBANDS =      -380.75539885
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -73.51655240 eV

  energy without entropy =      -73.52224865  energy(sigma->0) =      -73.51797646


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




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


    POTLOK:  cpu time    0.1076: real time    0.1076
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5027: real time    0.5028
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0066: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    0.6778: real time    0.6780

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.2768576E-05  (-0.1906973E-08)
 number of electron      32.0000005 magnetization 
 augmentation part        0.7723096 magnetization 

 Broyden mixing:
  rms(total) = 0.11974E-04    rms(broyden)= 0.11946E-04
  rms(prec ) = 0.13980E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7811
  8.5711  8.0168  5.2085  3.5017  2.8001  2.5601  2.2058  1.9555  1.9555  1.3710
  1.1538  1.1538  0.9895  0.9895  1.0129  1.0522

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.47852970
  Ewald energy   TEWEN  =      5325.51443355
  -Hartree energ DENC   =     -6313.01434427
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       110.52788299
  PAW double counting   =      3393.61556289    -3399.09754764
  entropy T*S    EENTRO =         0.00569625
  eigenvalues    EBANDS =      -380.74907069
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -73.51655517 eV

  energy without entropy =      -73.52225142  energy(sigma->0) =      -73.51797923


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




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


    POTLOK:  cpu time    0.1147: real time    0.1147
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5276: real time    0.5285
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0566: real time    0.0567
    MIXING:  cpu time    0.0067: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    0.7078: real time    0.7086

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.1462452E-05  (-0.1213558E-08)
 number of electron      32.0000005 magnetization 
 augmentation part        0.7723095 magnetization 

 Broyden mixing:
  rms(total) = 0.62933E-05    rms(broyden)= 0.62614E-05
  rms(prec ) = 0.66900E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7940
  9.0044  8.6097  5.2683  3.7061  2.7792  2.3973  2.1455  2.1455  2.0148  2.0148
  1.1614  1.1614  0.9840  0.9840  1.0015  1.0598  1.0598

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.47852970
  Ewald energy   TEWEN  =      5325.51443355
  -Hartree energ DENC   =     -6313.01638113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       110.52791093
  PAW double counting   =      3393.58440282    -3399.06639765
  entropy T*S    EENTRO =         0.00569625
  eigenvalues    EBANDS =      -380.74705317
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -73.51655663 eV

  energy without entropy =      -73.52225288  energy(sigma->0) =      -73.51798069


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




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


    POTLOK:  cpu time    0.1065: real time    0.1065
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.5046: real time    0.5048
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.6132: real time    0.6133

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.1981139E-06  (-0.2155497E-09)
 number of electron      32.0000005 magnetization 
 augmentation part        0.7723095 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        12.47852970
  Ewald energy   TEWEN  =      5325.51443355
  -Hartree energ DENC   =     -6313.01606583
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       110.52789700
  PAW double counting   =      3393.59487773    -3399.07687041
  entropy T*S    EENTRO =         0.00569625
  eigenvalues    EBANDS =      -380.74735689
  atomic energy  EATOM  =      1177.20230207
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -73.51655683 eV

  energy without entropy =      -73.52225308  energy(sigma->0) =      -73.51798089


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -58.1349       2 -58.1387       3 -58.1474       4 -58.1288       5 -58.1171
       6 -58.1364       7 -58.1389       8 -58.1078
 
 
 
 E-fermi :  -3.6186     XC(G=0):  -2.1526     alpha+bet : -1.9031

 Fermi energy:        -3.6185523134

 k-point     1 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -21.9852      2.00000
      2     -19.0824      2.00000
      3     -17.7762      2.00000
      4     -17.5959      2.00000
      5     -14.8729      2.00000
      6     -14.6801      2.00000
      7     -13.4608      2.00000
      8     -10.2352      2.00000
      9     -10.1172      2.00000
     10      -9.9835      2.00000
     11      -8.7623      2.00000
     12      -7.1797      2.00000
     13      -6.6201      2.00000
     14      -6.4279      2.00000
     15      -5.3734      2.00000
     16      -5.2241      2.00000
     17      -0.5731      0.00000
     18      -0.3668      0.00000
     19       0.9369      0.00000
     20       1.1593      0.00000
     21       1.8189      0.00000
     22       2.1624      0.00000

 k-point     2 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -21.9864      2.00000
      2     -19.0629      2.00000
      3     -17.8306      2.00000
      4     -17.5612      2.00000
      5     -14.9131      2.00000
      6     -14.6572      2.00000
      7     -13.4448      2.00000
      8     -10.2679      2.00000
      9     -10.0395      2.00000
     10      -9.9855      2.00000
     11      -8.8109      2.00000
     12      -7.0837      2.00000
     13      -6.6582      2.00000
     14      -6.4994      2.00000
     15      -5.4135      2.00000
     16      -5.1487      2.00000
     17      -0.6522      0.00000
     18      -0.3396      0.00000
     19       0.9625      0.00000
     20       1.1665      0.00000
     21       1.8192      0.00000
     22       2.1623      0.00000

 k-point     3 :      -0.2500   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.9852      2.00000
      2     -19.0859      2.00000
      3     -17.6934      2.00000
      4     -17.6738      2.00000
      5     -14.8040      2.00000
      6     -14.7655      2.00000
      7     -13.4506      2.00000
      8     -10.1870      2.00000
      9     -10.1590      2.00000
     10      -9.9840      2.00000
     11      -8.7558      2.00000
     12      -7.1826      2.00000
     13      -6.6240      2.00000
     14      -6.4304      2.00000
     15      -5.3152      2.00000
     16      -5.2724      2.00000
     17      -0.5100      0.00000
     18      -0.4511      0.00000
     19       0.9625      0.00000
     20       1.1479      0.00000
     21       1.8187      0.00000
     22       2.1622      0.00000

 k-point     4 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -21.2530      2.00000
      2     -19.8199      2.00000
      3     -19.7402      2.00000
      4     -16.0718      2.00000
      5     -15.2489      2.00000
      6     -12.5329      2.00000
      7     -11.7814      2.00000
      8     -11.6859      2.00000
      9      -9.4690      2.00000
     10      -9.3524      2.00000
     11      -9.1144      2.00000
     12      -8.8693      2.00000
     13      -7.8894      2.00000
     14      -7.4269      2.00000
     15      -7.3759      2.00000
     16      -3.7314      1.94331
     17      -1.7893      0.00000
     18       1.9826      0.00000
     19       2.4762      0.00000
     20       2.5458      0.00000
     21       2.8417      0.00000
     22       3.2018      0.00000

 k-point     5 :       0.5000   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -21.2466      2.00000
      2     -19.9168      2.00000
      3     -19.6492      2.00000
      4     -16.0960      2.00000
      5     -15.1997      2.00000
      6     -12.5347      2.00000
      7     -11.8811      2.00000
      8     -11.6268      2.00000
      9      -9.4961      2.00000
     10      -9.3077      2.00000
     11      -9.0992      2.00000
     12      -8.9195      2.00000
     13      -7.8494      2.00000
     14      -7.5135      2.00000
     15      -7.2877      2.00000
     16      -3.7692      2.06653
     17      -1.7403      0.00000
     18       1.9867      0.00000
     19       2.3742      0.00000
     20       2.6439      0.00000
     21       2.8415      0.00000
     22       3.2026      0.00000

 k-point     6 :      -0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -21.2530      2.00000
      2     -19.8060      2.00000
      3     -19.7547      2.00000
      4     -16.0880      2.00000
      5     -15.2236      2.00000
      6     -12.5407      2.00000
      7     -11.7650      2.00000
      8     -11.6929      2.00000
      9      -9.4948      2.00000
     10      -9.3697      2.00000
     11      -9.1150      2.00000
     12      -8.8534      2.00000
     13      -7.8690      2.00000
     14      -7.4303      2.00000
     15      -7.3771      2.00000
     16      -3.7425      1.99016
     17      -1.7755      0.00000
     18       1.9743      0.00000
     19       2.5031      0.00000
     20       2.5307      0.00000
     21       2.8436      0.00000
     22       3.2024      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 10.218  13.588   0.000  -0.000  -0.000   0.000   0.001   0.001
 13.588  18.069   0.000  -0.001  -0.000   0.000   0.002   0.001
  0.000   0.000  -4.344  -0.000   0.001   8.495   0.001  -0.002
 -0.000  -0.001  -0.000  -4.336  -0.001   0.001   8.483   0.001
 -0.000  -0.000   0.001  -0.001  -4.344  -0.002   0.001   8.495
  0.000   0.000   8.495   0.001  -0.002 -18.747  -0.001   0.002
  0.001   0.002   0.001   8.483   0.001  -0.001 -18.734  -0.002
  0.001   0.001  -0.002   0.001   8.495   0.002  -0.002 -18.747
 total augmentation occupancy for first ion, spin component:           1
  8.336  -3.727   0.008  -0.069  -0.059   0.001  -0.011  -0.008
 -3.727   1.727  -0.009   0.051   0.023  -0.001   0.006   0.004
  0.008  -0.009   1.871   0.009  -0.037   0.176   0.002  -0.005
 -0.069   0.051   0.009   1.213   0.016   0.003   0.075   0.004
 -0.059   0.023  -0.037   0.016   1.869  -0.005   0.004   0.176
  0.001  -0.001   0.176   0.003  -0.005   0.018   0.000  -0.001
 -0.011   0.006   0.002   0.075   0.004   0.000   0.005   0.000
 -0.008   0.004  -0.005   0.004   0.176  -0.001   0.000   0.018


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


    CHARGE:  cpu time    0.0555: real time    0.0555
    FORLOC:  cpu time    0.0084: real time    0.0084
    FORNL :  cpu time    0.1844: real time    0.1845
    STRESS:  cpu time    0.4627: real time    0.4628
    FORCOR:  cpu time    0.1138: real time    0.1139
    FORHAR:  cpu time    0.0296: real time    0.0296
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0000: real time    0.0000

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -0.70922

 E6    (eV) :    -0.4873
 E8    (eV) :    -0.2219
 % E8        : 31.29
    FORVDW:  cpu time    0.0067: real time    0.0067

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    12.47853    12.47853    12.47853
  Ewald    6407.58574  6403.04792 -7485.12003     0.55880     0.21221    -0.22370
  Hartree  6268.23744  6267.52699 -6222.74841     0.16325     0.09957     0.00569
  E(xc)    -119.18366  -119.19979  -123.65034     0.00341     0.00081    -0.00111
  Local  -13016.69679-13012.19749 13296.89105    -0.69980    -0.30897     0.16568
  n-local   -28.67179   -28.70832   -25.95735    -0.00322     0.00721     0.00028
  augment    -3.16426    -3.15931    -2.89829     0.00042    -0.00007     0.00035
  Kinetic   482.79826   483.84429   550.70743    -0.11301    -0.02626     0.07683
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.06173    -0.05270    -0.00137     0.00522     0.00018     0.00072
  -------------------------------------------------------------------------------------
  Total       3.32175     3.58012    -0.29878    -0.08493    -0.01532     0.02476
  in kB      12.63195    13.61450    -1.13620    -0.32298    -0.05825     0.09414
  external pressure =        8.37 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :      421.31
      direct lattice vectors                 reciprocal lattice vectors
     4.905402909  0.000000000  0.000000000     0.203856853 -0.117696809  0.000000000
     2.452701454  4.248203535  0.000000000     0.000000000  0.235393618  0.000000000
     0.000000000  0.000000000 20.217467936     0.000000000  0.000000000  0.049462178

  length of vectors
     4.905402909  4.905402909 20.217467936     0.235393618  0.235393618  0.049462178


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.332E+01 -.188E+01 -.150E+02   0.390E+01 0.201E+01 0.154E+02   0.935E+00 0.376E+00 -.894E+00   -.655E-07 -.672E-05 -.431E-05
   0.219E+01 -.447E+01 -.204E+02   -.237E+01 0.489E+01 0.202E+02   0.903E+00 -.998E-01 -.132E-01   0.119E-04 -.392E-05 -.282E-05
   0.319E+01 0.301E+01 -.256E+02   -.383E+01 -.329E+01 0.259E+02   -.115E+01 -.451E+00 -.115E+01   0.153E-04 -.111E-05 -.425E-05
   -.407E+01 0.398E+01 0.266E+02   0.463E+01 -.440E+01 -.272E+02   -.622E+00 -.987E-01 0.149E+01   0.130E-04 -.109E-04 -.272E-06
   0.262E-01 -.832E+01 0.193E+01   0.859E-02 0.926E+01 -.178E+01   0.921E+00 0.202E+00 -.273E+00   0.188E-05 0.129E-04 -.140E-05
   0.792E+01 -.759E+01 0.200E+02   -.915E+01 0.850E+01 -.202E+02   -.805E-01 0.707E+00 0.925E+00   -.128E-04 0.126E-04 -.365E-06
   0.121E+01 0.903E+01 0.134E-01   -.133E+01 -.101E+02 0.437E+00   -.736E+00 -.222E+00 -.850E+00   -.177E-04 -.435E-05 -.288E-05
   -.716E+01 0.618E+01 0.125E+02   0.814E+01 -.688E+01 -.127E+02   -.139E+00 -.355E+00 0.795E+00   -.109E-04 0.173E-05 -.834E-07
 -----------------------------------------------------------------------------------------------
   -.264E-01 -.593E-01 -.289E-01   -.160E-13 0.000E+00 -.533E-14   0.267E-01 0.593E-01 0.288E-01   0.619E-06 0.254E-06 -.164E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.19170      0.69737     10.12967         1.516377      0.515270     -0.553693
      2.41843      1.42157     10.15196         0.729529      0.323163     -0.238805
      2.49250      2.85098     10.15368        -1.810371     -0.738992     -0.854248
      3.70593      3.54426     10.05846        -0.067094     -0.521429      0.937053
      3.63998      0.70208     10.09978         0.963444      1.146311     -0.120017
      4.89990      1.39068     10.06516        -1.307983      1.627363      0.664208
      4.93804      2.84201     10.09329        -0.860069     -1.290162     -0.400120
      6.13918      3.55869     10.08212         0.836168     -1.061524      0.565622
 -----------------------------------------------------------------------------------
    total drift:                                0.000274     -0.000065     -0.000123


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -74.22577757 eV

  energy  without entropy=      -74.23147382  energy(sigma->0) =      -74.22720163
 


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


    POTLOK:  cpu time    0.1065: real time    0.1065


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


     LOOP+:  cpu time   20.7214: real time   20.7318
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    94358. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       7201. kBytes
   fftplans  :      15774. kBytes
   grid      :      26438. kBytes
   one-center:         24. kBytes
   wavefun   :      14921. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       21.182
                            User time (sec):       20.691
                          System time (sec):        0.491
                         Elapsed time (sec):       21.534
  
                   Maximum memory used (kb):      223364.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       191204
                          Major page faults:           13
                 Voluntary context switches:          584
