vasp.5.3.3 18Dez12gamma-only
 executed on             BlueGene date 2015.03.18  12:12:14
 running on  512 total cores
 distrk:  each k-point on  512 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  16 cores,   32 groups


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


 INCAR:
 POTCAR:    PAW_PBE Ni 02Aug2007
 POTCAR:    PAW_PBE Ni 02Aug2007
  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= 2  read in
    real space projection operators read in
  non local Contribution for L= 2  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= 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  = 6
   number of lm-projection operators is LMMAX = 18

 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 16.25
 optimisation between [QCUT,QGAM] = [  8.78, 17.71] = [ 21.57, 87.87] Ry
 Optimized for a Real-space Cutoff    1.55 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline)
   2      7     8.776    60.317    0.15E-03    0.44E-03    0.24E-06
   2      7     8.776    55.921    0.15E-03    0.44E-03    0.24E-06
   0      8     8.776    51.690    0.21E-03    0.23E-03    0.53E-07
   0      8     8.776    30.015    0.19E-03    0.21E-03    0.49E-07
   1      8     8.776    18.849    0.14E-03    0.18E-03    0.10E-06
   1      8     8.776    14.624    0.13E-03    0.14E-03    0.89E-07
  PAW_PBE Ni 02Aug2007                  :
 energy of atom  1       EATOM=-1077.6739
 kinetic energy error for atom=    0.0306 (will be added to EATOM!!)


 POSCAR: Ni
  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  0.000  0.000  0.000-  14 2.30   3 2.43   5 2.49   2 2.49   9 2.51   8 2.53  12 2.56  11 2.60
                            18 2.64   6 2.65   7 2.65  16 2.71
   2  0.938  0.877  0.985-   6 2.21   1 2.49   4 2.55  15 2.58   5 2.75  16 2.76  11 2.84
   3  0.022  0.001  0.866-   7 2.14   1 2.43   9 2.47  10 2.51   4 2.68   6 2.71   5 2.72
   4  0.937  0.880  0.843-   2 2.55   3 2.68   6 2.76   5 2.90
   5  0.883  0.007  0.927-  10 2.23   8 2.37   1 2.49  11 2.63   3 2.72   2 2.75   4 2.90
   6  0.054  0.875  0.943-   2 2.21  16 2.33   1 2.65   7 2.67   3 2.71   4 2.76
   7  0.127  0.004  0.924-   3 2.14   9 2.50  12 2.61   1 2.65  13 2.66   6 2.67
   8  0.914  0.111  0.002-   5 2.37   1 2.53  11 2.56  18 2.64   9 2.65  10 2.66  17 2.67
   9  0.046  0.116  0.938-  13 2.40  18 2.42   3 2.47   7 2.50   1 2.51   8 2.65  10 2.67
  10  0.924  0.100  0.855-   5 2.23   3 2.51   8 2.66   9 2.67
  11  0.875  0.993  0.073-  15 2.17  14 2.52   8 2.56   1 2.60   5 2.63  17 2.71   2 2.84
  12  0.125  0.998  0.069-  16 2.32  14 2.43   1 2.56   7 2.61  18 2.64  13 2.69
  13  0.165  0.125  0.999-   9 2.40  18 2.55   7 2.66  12 2.69
  14  0.003  0.009  0.128-   1 2.30  18 2.33  15 2.37  12 2.43  11 2.52  17 2.62  16 2.69
  15  0.930  0.899  0.127-  11 2.17  14 2.37   2 2.58  16 2.63
  16  0.065  0.884  0.072-  12 2.32   6 2.33  15 2.63  14 2.69   1 2.71   2 2.76
  17  0.908  0.118  0.151-  14 2.62   8 2.67  11 2.71  18 2.80
  18  0.043  0.120  0.073-  14 2.33   9 2.42  13 2.55   1 2.64  12 2.64   8 2.64  17 2.80


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



 KPOINTS: Gamma

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     0.000001     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=    128
   number of dos      NEDOS =    301   number of ions     NIONS =     18
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =   3441   max aug-charges    IRDMAX=   7277
   dimension x,y,z NGX =   108 NGY =  108 NGZ =  108
   dimension x,y,z NGXF=   216 NGYF=  216 NGZF=  216
   support grid    NGXF=   216 NGYF=  216 NGZF=  216
   ions per type =              18
 NGX,Y,Z   is equivalent  to a cutoff of  10.01, 10.01, 10.01 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  20.02, 20.02, 20.02 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   101 NGY =  101 NGZ =  101
 SYSTEM =  unknown system
 POSCAR =  Ni

 Startparameter for this run:
   NWRITE =      0    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  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  300.0 eV  22.05 Ry    4.70 a.u.  25.33 25.33 25.33*2*pi/ulx,y,z
   ENINI  =  300.0     initial cutoff
   ENAUG  =  544.6 eV  augmentation charge cutoff
   NELM   =    120;   NELMIN=  6; NELMDL=-17     # of ELM steps
   EDIFF  = 0.1E-03   stopping-criterion for ELM
   LREAL  =      T    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=      1    Vosko Wilk Nusair interpolation
   ROPT   =   -0.00025
 Ionic relaxation
   EDIFFG = 0.1E-02   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=  -0.735E-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 =  58.69
  Ionic Valenz
   ZVAL   =  10.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights
   VCA    =   1.00
   NELECT =     180.0000    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 =     1;   SIGMA  =   0.10  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     48    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      T    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     =   0.01;   BMIX     =  0.00
     AMIX_MAG =   0.01;   BMIX_MAG =  0.00
     AMIN     =   0.01
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.20E-06  absolut break condition
   DEPER  =   0.30     relativ break condition

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =     320.47      2162.62
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.515403  0.973970  3.614251  0.265640
  Thomas-Fermi vector in A             =   1.530831

 Write flags
   LWAVE  =      F    write 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)


 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=      1    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

 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



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


 Static calculation
 charge density and potential will be updated during run
 spin polarized calculation
 RMM-DIIS sequential band-by-band
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.0100 and BMIX =      0.0010
 Hartree-type preconditioning will be used
 using additional bands  38
 real space projection 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= 1 SIGMA  =   0.10


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


  energy-cutoff  :      300.00
  volume of cell :     5768.42
      direct lattice vectors                 reciprocal lattice vectors
    17.934350000  0.000000000  0.000000000     0.055758921  0.000000000  0.000000000
     0.000000000 17.934350000  0.000000000     0.000000000  0.055758921  0.000000000
     0.000000000  0.000000000 17.934350000     0.000000000  0.000000000  0.055758921

  length of vectors
    17.934350000 17.934350000 17.934350000     0.055758921  0.055758921  0.055758921



 k-points in units of 2pi/SCALE and weight: Gamma
   0.00000000  0.00000000  0.00000000       1.000

 k-points in reciprocal lattice and weights: Gamma
   0.00000000  0.00000000  0.00000000       1.000

 position of ions in fractional coordinates (direct lattice)
   0.00000000  0.00000000  0.00000000
   0.93794980  0.87650987  0.98520165
   0.02170289  0.00108725  0.86619892
   0.93663738  0.88018551  0.84317765
   0.88259991  0.00731980  0.92675055
   0.05378893  0.87499679  0.94311126
   0.12659950  0.00353259  0.92353066
   0.91353189  0.11112069  0.00236308
   0.04610786  0.11638026  0.93780358
   0.92362053  0.10004367  0.85477359
   0.87491489  0.99271545  0.07265432
   0.12497308  0.99842031  0.06897541
   0.16454287  0.12521181  0.99927579
   0.00306471  0.00937339  0.12767288
   0.92987777  0.89943333  0.12683689
   0.06483827  0.88420572  0.07210990
   0.90771288  0.11793650  0.15072029
   0.04266392  0.12039245  0.07279483

 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
  16.82152001 15.71963487 17.66895116
   0.38922716  0.01949909 15.53471463
  16.79798256 15.78555505 15.12184307
  15.82885567  0.13127593 16.62066873
   0.96466952 15.69249868 16.91408735
   2.27047979  0.06335463 16.56292203
  16.38360070  1.99287731  0.04238037
   0.82691443  2.08720427 16.81889767
  16.56453390  1.79421821 15.32980868
  15.69102981 17.80370632  1.30300800
   2.24131098 17.90601935  1.23702917
   2.95096945  2.24559249 17.92136171
   0.05496356  0.16810560  2.28973015
  16.67675347 16.13075214  2.27473721
   1.16283228 15.85765493  1.29324412
  16.27924042  2.11511442  2.70307051
   0.76514962  2.15916035  1.30552794



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


 use parallel FFT for wavefunctions z direction half grid
 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   34026

 maximum and minimum number of plane-waves per node :      2130     2119

 maximum number of plane-waves:     34026
 maximum index in each direction:
   IXMAX=   25   IYMAX=   25   IZMAX=   25
   IXMIN=  -25   IYMIN=  -25   IZMIN=    0

 NGX is ok and might be reduce to 102
 NGY is ok and might be reduce to 102
 NGZ is ok and might be reduce to 102
 redistribution in real space done
 redistribution in real space done

 real space projection operators:
  total allocation   :       8338.50 KBytes
  max/ min on nodes  :        522.00        520.31


 total amount of memory used by VASP on root node    41380. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:        854. kBytes
   fftplans  :       2455. kBytes
   grid      :       7762. kBytes
   one-center:         31. kBytes
   wavefun   :        278. kBytes

 Broyden mixing: mesh for mixing (old mesh)
   NGX = 51   NGY = 51   NGZ = 51
  (NGX  =216   NGY  =216   NGZ  =216)
  gives a total of 132651 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     180.0000000 magnetization      18.0000000
 keeping initial charge density in first step


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


 Maximum index for non-local projection operator  275
 Maximum index for augmentation-charges  36 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.099
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time********: real time    0.01


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


    POTLOK:  cpu time********: real time    0.55
    SETDIJ:  cpu time********: real time    0.10
    EDDIAG:  cpu time********: real time    0.53
  RMM-DIIS:  cpu time********: real time    0.34
    ORTHCH:  cpu time********: real time    0.02
       DOS:  cpu time********: real time    0.00
    --------------------------------------------
      LOOP:  cpu time********: real time    1.67

 eigenvalue-minimisations  :   256
 total energy-change (2. order) : 0.1641330E+04  (-0.2594491E+04)
 number of electron     180.0000000 magnetization      18.0000000
 augmentation part      180.0000000 magnetization      18.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.64528598
  Ewald energy   TEWEN  =     26847.11065641
  -1/2 Hartree   DENC   =    -44669.21777876
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       550.21928679
  PAW double counting   =     17330.99712485   -18534.07282094
  entropy T*S    EENTRO =        -0.02334415
  eigenvalues    EBANDS =       690.09229602
  atomic energy  EATOM  =     19397.57885736
  ---------------------------------------------------
  free energy    TOTEN  =      1641.32956354 eV

  energy without entropy =     1641.35290769  energy(sigma->0) =     1641.33734492


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




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


    EDDIAG:  cpu time********: real time    0.51
  RMM-DIIS:  cpu time********: real time    0.34
    ORTHCH:  cpu time********: real time    0.02
       DOS:  cpu time********: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.89: real time    0.89

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.7943085E+03  (-0.8109329E+03)
 number of electron     180.0000000 magnetization      18.0000000
 augmentation part      180.0000000 magnetization      18.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.64528598
  Ewald energy   TEWEN  =     26847.11065641
  -1/2 Hartree   DENC   =    -44669.21777876
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       550.21928679
  PAW double counting   =     17330.99712485   -18534.07282094
  entropy T*S    EENTRO =        -0.01399822
  eigenvalues    EBANDS =      -104.22550436
  atomic energy  EATOM  =     19397.57885736
  ---------------------------------------------------
  free energy    TOTEN  =       847.02110910 eV

  energy without entropy =      847.03510732  energy(sigma->0) =      847.02577517


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




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


    EDDIAG:  cpu time********: real time    0.51
  RMM-DIIS:  cpu time********: real time    0.34
    ORTHCH:  cpu time********: real time    0.02
       DOS:  cpu time********: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.88: real time    0.88

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.4304167E+03  (-0.4908210E+03)
 number of electron     180.0000000 magnetization      18.0000000
 augmentation part      180.0000000 magnetization      18.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.64528598
  Ewald energy   TEWEN  =     26847.11065641
  -1/2 Hartree   DENC   =    -44669.21777876
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       550.21928679
  PAW double counting   =     17330.99712485   -18534.07282094
  entropy T*S    EENTRO =         0.03046763
  eigenvalues    EBANDS =      -534.68662832
  atomic energy  EATOM  =     19397.57885736
  ---------------------------------------------------
  free energy    TOTEN  =       416.60445099 eV

  energy without entropy =      416.57398335  energy(sigma->0) =      416.59429511


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




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


    EDDIAG:  cpu time********: real time    0.51
  RMM-DIIS:  cpu time********: real time    0.34
    ORTHCH:  cpu time********: real time    0.02
       DOS:  cpu time********: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.88: real time    0.88

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.2927255E+03  (-0.2483848E+03)
 number of electron     180.0000000 magnetization      18.0000000
 augmentation part      180.0000000 magnetization      18.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.64528598
  Ewald energy   TEWEN  =     26847.11065641
  -1/2 Hartree   DENC   =    -44669.21777876
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       550.21928679
  PAW double counting   =     17330.99712485   -18534.07282094
  entropy T*S    EENTRO =         0.03763116
  eigenvalues    EBANDS =      -827.41931535
  atomic energy  EATOM  =     19397.57885736
  ---------------------------------------------------
  free energy    TOTEN  =       123.87892749 eV

  energy without entropy =      123.84129633  energy(sigma->0) =      123.86638377


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




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


    EDDIAG:  cpu time********: real time    0.51
  RMM-DIIS:  cpu time********: real time    0.34
    ORTHCH:  cpu time********: real time    0.02
       DOS:  cpu time********: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.88: real time    0.88

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.1180575E+03  (-0.8899778E+02)
 number of electron     180.0000000 magnetization      18.0000000
 augmentation part      180.0000000 magnetization      18.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.64528598
  Ewald energy   TEWEN  =     26847.11065641
  -1/2 Hartree   DENC   =    -44669.21777876
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       550.21928679
  PAW double counting   =     17330.99712485   -18534.07282094
  entropy T*S    EENTRO =         0.00227882
  eigenvalues    EBANDS =      -945.44145063
  atomic energy  EATOM  =     19397.57885736
  ---------------------------------------------------
  free energy    TOTEN  =         5.82143986 eV

  energy without entropy =        5.81916105  energy(sigma->0) =        5.82068026


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




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


    EDDIAG:  cpu time********: real time    0.51
  RMM-DIIS:  cpu time********: real time    0.34
    ORTHCH:  cpu time********: real time    0.02
       DOS:  cpu time********: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.88: real time    0.88

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.4676073E+02  (-0.3181193E+02)
 number of electron     180.0000000 magnetization      18.0000000
 augmentation part      180.0000000 magnetization      18.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.64528598
  Ewald energy   TEWEN  =     26847.11065641
  -1/2 Hartree   DENC   =    -44669.21777876
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       550.21928679
  PAW double counting   =     17330.99712485   -18534.07282094
  entropy T*S    EENTRO =         0.02801949
  eigenvalues    EBANDS =      -992.22792606
  atomic energy  EATOM  =     19397.57885736
  ---------------------------------------------------
  free energy    TOTEN  =       -40.93929490 eV

  energy without entropy =      -40.96731438  energy(sigma->0) =      -40.94863473


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




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


    EDDIAG:  cpu time********: real time    0.51
  RMM-DIIS:  cpu time********: real time    0.34
    ORTHCH:  cpu time********: real time    0.02
       DOS:  cpu time********: real time    0.00
    --------------------------------------------
      LOOP:  cpu time   15.84: real time    0.88

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.2011458E+02  (-0.1246233E+02)
 number of electron     180.0000000 magnetization      18.0000000
 augmentation part      180.0000000 magnetization      18.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.64528598
  Ewald energy   TEWEN  =     26847.11065641
  -1/2 Hartree   DENC   =    -44669.21777876
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       550.21928679
  PAW double counting   =     17330.99712485   -18534.07282094
  entropy T*S    EENTRO =        -0.00662144
  eigenvalues    EBANDS =     -1012.30786209
  atomic energy  EATOM  =     19397.57885736
  ---------------------------------------------------
  free energy    TOTEN  =       -61.05387186 eV

  energy without entropy =      -61.04725042  energy(sigma->0) =      -61.05166471


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




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


    EDDIAG:  cpu time********: real time    0.51
  RMM-DIIS:  cpu time********: real time    0.34
    ORTHCH:  cpu time********: real time    0.02
       DOS:  cpu time********: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.23: real time    0.88

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.1078469E+02  (-0.5429074E+01)
 number of electron     180.0000000 magnetization      18.0000000
 augmentation part      180.0000000 magnetization      18.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.64528598
  Ewald energy   TEWEN  =     26847.11065641
  -1/2 Hartree   DENC   =    -44669.21777876
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       550.21928679
  PAW double counting   =     17330.99712485   -18534.07282094
  entropy T*S    EENTRO =        -0.00768684
  eigenvalues    EBANDS =     -1023.09148375
  atomic energy  EATOM  =     19397.57885736
  ---------------------------------------------------
  free energy    TOTEN  =       -71.83855891 eV

  energy without entropy =      -71.83087207  energy(sigma->0) =      -71.83599663


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




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


    EDDIAG:  cpu time********: real time    0.51
  RMM-DIIS:  cpu time********: real time    0.34
    ORTHCH:  cpu time********: real time    0.02
       DOS:  cpu time********: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.96: real time    0.88

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.4846076E+01  (-0.2990712E+01)
 number of electron     180.0000000 magnetization      18.0000000
 augmentation part      180.0000000 magnetization      18.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.64528598
  Ewald energy   TEWEN  =     26847.11065641
  -1/2 Hartree   DENC   =    -44669.21777876
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       550.21928679
  PAW double counting   =     17330.99712485   -18534.07282094
  entropy T*S    EENTRO =        -0.05035632
  eigenvalues    EBANDS =     -1027.89489024
  atomic energy  EATOM  =     19397.57885736
  ---------------------------------------------------
  free energy    TOTEN  =       -76.68463488 eV

  energy without entropy =      -76.63427856  energy(sigma->0) =      -76.66784944


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




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


    EDDIAG:  cpu time********: real time    0.51
  RMM-DIIS:  cpu time********: real time    0.34
    ORTHCH:  cpu time********: real time    0.02
       DOS:  cpu time********: real time    0.00
    --------------------------------------------
      LOOP:  cpu time  -14.50: real time    0.88

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.1705400E+01  (-0.1048492E+01)
 number of electron     180.0000000 magnetization      18.0000000
 augmentation part      180.0000000 magnetization      18.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.64528598
  Ewald energy   TEWEN  =     26847.11065641
  -1/2 Hartree   DENC   =    -44669.21777876
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       550.21928679
  PAW double counting   =     17330.99712485   -18534.07282094
  entropy T*S    EENTRO =        -0.04681194
  eigenvalues    EBANDS =     -1029.60383448
  atomic energy  EATOM  =     19397.57885736
  ---------------------------------------------------
  free energy    TOTEN  =       -78.39003474 eV

  energy without entropy =      -78.34322281  energy(sigma->0) =      -78.37443076


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




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


    EDDIAG:  cpu time********: real time    0.51
  RMM-DIIS:  cpu time********: real time    0.34
    ORTHCH:  cpu time********: real time    0.02
       DOS:  cpu time********: real time    0.00
    --------------------------------------------
      LOOP:  cpu time   15.98: real time    0.88

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.4516308E+00  (-0.3531961E+00)
 number of electron     180.0000000 magnetization      18.0000000
 augmentation part      180.0000000 magnetization      18.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.64528598
  Ewald energy   TEWEN  =     26847.11065641
  -1/2 Hartree   DENC   =    -44669.21777876
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       550.21928679
  PAW double counting   =     17330.99712485   -18534.07282094
  entropy T*S    EENTRO =        -0.03481691
  eigenvalues    EBANDS =     -1030.06746035
  atomic energy  EATOM  =     19397.57885736
  ---------------------------------------------------
  free energy    TOTEN  =       -78.84166559 eV

  energy without entropy =      -78.80684868  energy(sigma->0) =      -78.83005995


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




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


    EDDIAG:  cpu time********: real time    0.51
  RMM-DIIS:  cpu time********: real time    0.34
    ORTHCH:  cpu time********: real time    0.02
       DOS:  cpu time********: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.09: real time    0.88

 eigenvalue-minimisations  :   256
 total energy-change (2. order) :-0.1433120E+00  (-0.1138781E+00)
 number of electron     180.0000000 magnetization      18.0000000
 augmentation part      180.0000000 magnetization      18.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.64528598
  Ewald energy   TEWEN  =     26847.11065641
  -1/2 Hartree   DENC   =    -44669.21777876
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       550.21928679
  PAW double counting   =     17330.99712485   -18534.07282094
  entropy T*S    EENTRO =        -0.03221744
  eigenvalues    EBANDS =     -1030.21337181
  atomic energy  EATOM  =     19397.57885736
  ---------------------------------------------------
  free energy    TOTEN  =       -78.98497757 eV

  energy without entropy =      -78.95276013  energy(sigma->0) =      -78.97423843


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




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


    EDDIAG:  cpu time********: real time    0.51
  RMM-DIIS:  cpu time********: real time    0.72
    ORTHCH:  cpu time********: real time    0.02
       DOS:  cpu time********: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.06: real time    1.26

 eigenvalue-minimisations  :   596
 total energy-change (2. order) :-0.6846793E-01  (-0.6648730E-01)
 number of electron     180.0000000 magnetization      18.0000000
 augmentation part      180.0000000 magnetization      18.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.64528598
  Ewald energy   TEWEN  =     26847.11065641
  -1/2 Hartree   DENC   =    -44669.21777876
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       550.21928679
  PAW double counting   =     17330.99712485   -18534.07282094
  entropy T*S    EENTRO =        -0.03163100
  eigenvalues    EBANDS =     -1030.28242618
  atomic energy  EATOM  =     19397.57885736
  ---------------------------------------------------
  free energy    TOTEN  =       -79.05344550 eV

  energy without entropy =      -79.02181450  energy(sigma->0) =      -79.04290183


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




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


    EDDIAG:  cpu time********: real time    0.51
  RMM-DIIS:  cpu time********: real time    0.77
    ORTHCH:  cpu time********: real time    0.02
       DOS:  cpu time********: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.29: real time    1.31

 eigenvalue-minimisations  :   618
 total energy-change (2. order) :-0.5400249E-02  (-0.4673752E-02)
 number of electron     180.0000000 magnetization      18.0000000
 augmentation part      180.0000000 magnetization      18.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.64528598
  Ewald energy   TEWEN  =     26847.11065641
  -1/2 Hartree   DENC   =    -44669.21777876
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       550.21928679
  PAW double counting   =     17330.99712485   -18534.07282094
  entropy T*S    EENTRO =        -0.03162224
  eigenvalues    EBANDS =     -1030.28783518
  atomic energy  EATOM  =     19397.57885736
  ---------------------------------------------------
  free energy    TOTEN  =       -79.05884575 eV

  energy without entropy =      -79.02722350  energy(sigma->0) =      -79.04830500


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




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


    EDDIAG:  cpu time********: real time    0.51
  RMM-DIIS:  cpu time********: real time    0.65
    ORTHCH:  cpu time********: real time    0.02
       DOS:  cpu time********: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.22: real time    1.20

 eigenvalue-minimisations  :   485
 total energy-change (2. order) :-0.3989321E-03  (-0.3887558E-03)
 number of electron     180.0000000 magnetization      18.0000000
 augmentation part      180.0000000 magnetization      18.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.64528598
  Ewald energy   TEWEN  =     26847.11065641
  -1/2 Hartree   DENC   =    -44669.21777876
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       550.21928679
  PAW double counting   =     17330.99712485   -18534.07282094
  entropy T*S    EENTRO =        -0.03162366
  eigenvalues    EBANDS =     -1030.28823270
  atomic energy  EATOM  =     19397.57885736
  ---------------------------------------------------
  free energy    TOTEN  =       -79.05924468 eV

  energy without entropy =      -79.02762102  energy(sigma->0) =      -79.04870346


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




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


    EDDIAG:  cpu time********: real time    0.51
  RMM-DIIS:  cpu time********: real time    0.60
    ORTHCH:  cpu time********: real time    0.02
       DOS:  cpu time********: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.11: real time    1.14

 eigenvalue-minimisations  :   383
 total energy-change (2. order) :-0.6217352E-04  (-0.6095759E-04)
 number of electron     180.0000000 magnetization      18.0000000
 augmentation part      180.0000000 magnetization      18.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.64528598
  Ewald energy   TEWEN  =     26847.11065641
  -1/2 Hartree   DENC   =    -44669.21777876
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       550.21928679
  PAW double counting   =     17330.99712485   -18534.07282094
  entropy T*S    EENTRO =        -0.03162382
  eigenvalues    EBANDS =     -1030.28829471
  atomic energy  EATOM  =     19397.57885736
  ---------------------------------------------------
  free energy    TOTEN  =       -79.05930685 eV

  energy without entropy =      -79.02768303  energy(sigma->0) =      -79.04876558


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




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


    EDDIAG:  cpu time********: real time    0.51
  RMM-DIIS:  cpu time********: real time    0.51
    ORTHCH:  cpu time********: real time    0.02
       DOS:  cpu time********: real time    0.00
    CHARGE:  cpu time   -0.86: real time    0.14
    MIXING:  cpu time********: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.20: real time    1.20

 eigenvalue-minimisations  :   334
 total energy-change (2. order) :-0.3961817E-05  (-0.3832074E-05)
 number of electron     179.9999989 magnetization      18.0051779
 augmentation part      105.6274765 magnetization      13.7616532

 Broyden mixing:
  rms(total) = 0.29888E+01    rms(broyden)= 0.29847E+01
  rms(prec ) = 0.32709E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.64528598
  Ewald energy   TEWEN  =     26847.11065641
  -1/2 Hartree   DENC   =    -44669.21777876
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       550.21928679
  PAW double counting   =     17330.99712485   -18534.07282094
  entropy T*S    EENTRO =        -0.03162383
  eigenvalues    EBANDS =     -1030.28829866
  atomic energy  EATOM  =     19397.57885736
  ---------------------------------------------------
  free energy    TOTEN  =       -79.05931082 eV

  energy without entropy =      -79.02768699  energy(sigma->0) =      -79.04876954


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




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


    POTLOK:  cpu time********: real time    0.53
    SETDIJ:  cpu time********: real time    0.10
    EDDIAG:  cpu time********: real time    0.51
  RMM-DIIS:  cpu time********: real time    0.68
    ORTHCH:  cpu time********: real time    0.02
       DOS:  cpu time********: real time    0.00
    CHARGE:  cpu time   -0.86: real time    0.14
    MIXING:  cpu time********: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    2.00: real time    2.00

 eigenvalue-minimisations  :   525
 total energy-change (2. order) : 0.1637842E+01  (-0.2347337E-01)
 number of electron     179.9999993 magnetization      18.0096951
 augmentation part      106.0730644 magnetization      13.7845193

 Broyden mixing:
  rms(total) = 0.26898E+01    rms(broyden)= 0.26892E+01
  rms(prec ) = 0.29134E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2936
  1.2936

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.64528598
  Ewald energy   TEWEN  =     26847.11065641
  -1/2 Hartree   DENC   =    -44668.34936133
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       550.13494882
  PAW double counting   =     17340.87529127   -18542.64015366
  entropy T*S    EENTRO =        -0.02165793
  eigenvalues    EBANDS =     -1030.75533603
  atomic energy  EATOM  =     19397.57885736
  ---------------------------------------------------
  free energy    TOTEN  =       -77.42146910 eV

  energy without entropy =      -77.39981117  energy(sigma->0) =      -77.41424979


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




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


    POTLOK:  cpu time********: real time    0.53
    SETDIJ:  cpu time********: real time    0.10
    EDDIAG:  cpu time********: real time    0.51
  RMM-DIIS:  cpu time********: real time    0.68
    ORTHCH:  cpu time********: real time    0.02
       DOS:  cpu time********: real time    0.00
    CHARGE:  cpu time   -0.86: real time    0.14
    MIXING:  cpu time********: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    2.01: real time    2.01

 eigenvalue-minimisations  :   541
 total energy-change (2. order) : 0.1252044E+01  (-0.1991785E-01)
 number of electron     179.9999995 magnetization      18.0158741
 augmentation part      106.5497014 magnetization      13.8499225

 Broyden mixing:
  rms(total) = 0.25529E+01    rms(broyden)= 0.25527E+01
  rms(prec ) = 0.27523E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5461
  1.1659  3.9264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.64528598
  Ewald energy   TEWEN  =     26847.11065641
  -1/2 Hartree   DENC   =    -44665.11492937
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       549.73402131
  PAW double counting   =     17354.53992036   -18554.60283285
  entropy T*S    EENTRO =        -0.01567578
  eigenvalues    EBANDS =     -1034.04472811
  atomic energy  EATOM  =     19397.57885736
  ---------------------------------------------------
  free energy    TOTEN  =       -76.16942470 eV

  energy without entropy =      -76.15374892  energy(sigma->0) =      -76.16419944


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




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


    POTLOK:  cpu time********: real time    0.53
    SETDIJ:  cpu time********: real time    0.10
    EDDIAG:  cpu time********: real time    0.51
  RMM-DIIS:  cpu time********: real time    0.68
    ORTHCH:  cpu time********: real time    0.02
       DOS:  cpu time********: real time    0.00
    CHARGE:  cpu time   -0.86: real time    0.14
    MIXING:  cpu time********: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    2.00: real time    2.00

 eigenvalue-minimisations  :   544
 total energy-change (2. order) : 0.2363952E+01  (-0.1029660E+00)
 number of electron     179.9999999 magnetization      18.0213408
 augmentation part      107.6772141 magnetization      13.8853641

 Broyden mixing:
  rms(total) = 0.23046E+01    rms(broyden)= 0.23044E+01
  rms(prec ) = 0.24672E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   4.6333
 11.2509  0.9470  1.7018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.64528598
  Ewald energy   TEWEN  =     26847.11065641
  -1/2 Hartree   DENC   =    -44655.34370439
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       548.38659338
  PAW double counting   =     17394.32662810   -18590.06263115
  entropy T*S    EENTRO =        -0.00407612
  eigenvalues    EBANDS =     -1044.44308262
  atomic energy  EATOM  =     19397.57885736
  ---------------------------------------------------
  free energy    TOTEN  =       -73.80547305 eV

  energy without entropy =      -73.80139693  energy(sigma->0) =      -73.80411434


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




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


    POTLOK:  cpu time********: real time    0.53
    SETDIJ:  cpu time********: real time    0.10
    EDDIAG:  cpu time********: real time    0.51
  RMM-DIIS:  cpu time********: real time    0.68
    ORTHCH:  cpu time********: real time    0.02
       DOS:  cpu time********: real time    0.00
    CHARGE:  cpu time   -0.86: real time    0.14
    MIXING:  cpu time********: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.99: real time    1.99

 eigenvalue-minimisations  :   539
 total energy-change (2. order) : 0.3508528E+01  (-0.4422154E+00)
 number of electron     180.0000002 magnetization      18.0089900
 augmentation part      109.9907187 magnetization      13.9773004

 Broyden mixing:
  rms(total) = 0.17956E+01    rms(broyden)= 0.17954E+01
  rms(prec ) = 0.19011E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   6.3565
 20.9756  2.3889  0.9216  1.1401

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.64528598
  Ewald energy   TEWEN  =     26847.11065641
  -1/2 Hartree   DENC   =    -44634.80716982
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       545.49639452
  PAW double counting   =     17490.49866544   -18677.55539646
  entropy T*S    EENTRO =        -0.02581595
  eigenvalues    EBANDS =     -1067.23842253
  atomic energy  EATOM  =     19397.57885736
  ---------------------------------------------------
  free energy    TOTEN  =       -70.29694506 eV

  energy without entropy =      -70.27112910  energy(sigma->0) =      -70.28833974


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




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


    POTLOK:  cpu time********: real time    0.53
    SETDIJ:  cpu time********: real time    0.10
    EDDIAG:  cpu time********: real time    0.51
  RMM-DIIS:  cpu time********: real time    0.68
    ORTHCH:  cpu time********: real time    0.02
       DOS:  cpu time********: real time    0.00
    CHARGE:  cpu time   -0.86: real time    0.14
    MIXING:  cpu time********: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    2.00: real time    2.00

 eigenvalue-minimisations  :   541
 total energy-change (2. order) : 0.1839234E+01  (-0.6238985E+00)
 number of electron     180.0000001 magnetization      17.9673403
 augmentation part      113.2059761 magnetization      15.2427283

 Broyden mixing:
  rms(total) = 0.13155E+01    rms(broyden)= 0.13150E+01
  rms(prec ) = 0.13747E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   5.1753
 20.1550  2.6145  0.8957  1.1290  1.0820

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.64528598
  Ewald energy   TEWEN  =     26847.11065641
  -1/2 Hartree   DENC   =    -44616.50225294
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       542.23365487
  PAW double counting   =     17626.81238242   -18804.74459062
  entropy T*S    EENTRO =        -0.01811963
  eigenvalues    EBANDS =     -1089.57358494
  atomic energy  EATOM  =     19397.57885736
  ---------------------------------------------------
  free energy    TOTEN  =       -68.45771108 eV

  energy without entropy =      -68.43959145  energy(sigma->0) =      -68.45167120


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




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


    POTLOK:  cpu time********: real time    0.53
    SETDIJ:  cpu time********: real time    0.10
    EDDIAG:  cpu time********: real time    0.51
  RMM-DIIS:  cpu time********: real time    0.68
    ORTHCH:  cpu time********: real time    0.02
       DOS:  cpu time********: real time    0.00
    CHARGE:  cpu time   -0.86: real time    0.14
    MIXING:  cpu time********: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    2.95: real time    2.00

 eigenvalue-minimisations  :   559
 total energy-change (2. order) : 0.1183178E+00  (-0.1490409E-01)
 number of electron     180.0000000 magnetization      17.8167226
 augmentation part      112.9898788 magnetization      14.9155578

 Broyden mixing:
  rms(total) = 0.12568E+01    rms(broyden)= 0.12568E+01
  rms(prec ) = 0.13071E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   5.5042
 23.2447  4.5895  1.9822  1.3399  0.9345  0.9345

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.64528598
  Ewald energy   TEWEN  =     26847.11065641
  -1/2 Hartree   DENC   =    -44623.98307233
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       542.50415800
  PAW double counting   =     17637.86902256   -18817.09894067
  entropy T*S    EENTRO =        -0.02111123
  eigenvalues    EBANDS =     -1080.94424941
  atomic energy  EATOM  =     19397.57885736
  ---------------------------------------------------
  free energy    TOTEN  =       -68.33939333 eV

  energy without entropy =      -68.31828209  energy(sigma->0) =      -68.33235625


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




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


    POTLOK:  cpu time********: real time    0.53
    SETDIJ:  cpu time********: real time    0.10
    EDDIAG:  cpu time********: real time    0.51
  RMM-DIIS:  cpu time********: real time    0.69
    ORTHCH:  cpu time********: real time    0.02
       DOS:  cpu time********: real time    0.00
    CHARGE:  cpu time   -0.86: real time    0.14
    MIXING:  cpu time********: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.08: real time    2.00

 eigenvalue-minimisations  :   546
 total energy-change (2. order) : 0.3567386E+00  (-0.3840826E-01)
 number of electron     179.9999999 magnetization      17.6111592
 augmentation part      113.2781862 magnetization      14.6862524

 Broyden mixing:
  rms(total) = 0.11629E+01    rms(broyden)= 0.11628E+01
  rms(prec ) = 0.11986E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   6.0841
 28.3571  7.3620  2.4356  1.5761  0.9269  0.9269  1.0042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.64528598
  Ewald energy   TEWEN  =     26847.11065641
  -1/2 Hartree   DENC   =    -44642.46634129
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       541.90886247
  PAW double counting   =     17732.54971101   -18912.29710463
  entropy T*S    EENTRO =        -0.01766483
  eigenvalues    EBANDS =     -1060.99491725
  atomic energy  EATOM  =     19397.57885736
  ---------------------------------------------------
  free energy    TOTEN  =       -67.98265476 eV

  energy without entropy =      -67.96498993  energy(sigma->0) =      -67.97676648


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




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


    POTLOK:  cpu time********: real time    0.53
    SETDIJ:  cpu time********: real time    0.10
    EDDIAG:  cpu time********: real time    0.51
  RMM-DIIS:  cpu time********: real time    0.69
    ORTHCH:  cpu time********: real time    0.02
       DOS:  cpu time********: real time    0.00
    CHARGE:  cpu time   -0.86: real time    0.14
    MIXING:  cpu time********: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.98: real time    2.01

 eigenvalue-minimisations  :   548
 total energy-change (2. order) : 0.2159125E+00  (-0.5001844E-01)
 number of electron     180.0000000 magnetization      17.1212510
 augmentation part      113.4451226 magnetization      14.1433714

 Broyden mixing:
  rms(total) = 0.10740E+01    rms(broyden)= 0.10739E+01
  rms(prec ) = 0.10962E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   8.0246
 41.1245 14.1125  2.8344  2.0214  1.2433  0.9843  0.9383  0.9383

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.64528598
  Ewald energy   TEWEN  =     26847.11065641
  -1/2 Hartree   DENC   =    -44669.11162591
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       541.37396682
  PAW double counting   =     17851.20402120   -19032.52406339
  entropy T*S    EENTRO =        -0.01782546
  eigenvalues    EBANDS =     -1032.02601529
  atomic energy  EATOM  =     19397.57885736
  ---------------------------------------------------
  free energy    TOTEN  =       -67.76674229 eV

  energy without entropy =      -67.74891682  energy(sigma->0) =      -67.76080046


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




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


    POTLOK:  cpu time********: real time    0.53
    SETDIJ:  cpu time********: real time    0.10
    EDDIAG:  cpu time********: real time    0.51
  RMM-DIIS:  cpu time********: real time    0.68
    ORTHCH:  cpu time********: real time    0.02
       DOS:  cpu time********: real time    0.00
    CHARGE:  cpu time   -0.86: real time    0.14
    MIXING:  cpu time********: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    2.00: real time    2.00

 eigenvalue-minimisations  :   554
 total energy-change (2. order) : 0.7096634E-02  (-0.1070289E+00)
 number of electron     179.9999999 magnetization      16.7963576
 augmentation part      112.4325541 magnetization      13.0727343

 Broyden mixing:
  rms(total) = 0.87299E+00    rms(broyden)= 0.87267E+00
  rms(prec ) = 0.88475E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   9.3551
 57.7461 15.2289  3.4431  2.2816  1.6147  1.0252  0.9960  0.9301  0.9301

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.64528598
  Ewald energy   TEWEN  =     26847.11065641
  -1/2 Hartree   DENC   =    -44738.16960617
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       541.40776224
  PAW double counting   =     18090.49218466   -19279.97694025
  entropy T*S    EENTRO =        -0.02570331
  eigenvalues    EBANDS =      -954.82214257
  atomic energy  EATOM  =     19397.57885736
  ---------------------------------------------------
  free energy    TOTEN  =       -67.75964565 eV

  energy without entropy =      -67.73394234  energy(sigma->0) =      -67.75107788


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




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


    POTLOK:  cpu time********: real time    0.53
    SETDIJ:  cpu time********: real time    0.10
    EDDIAG:  cpu time********: real time    0.51
  RMM-DIIS:  cpu time********: real time    0.68
    ORTHCH:  cpu time********: real time    0.02
       DOS:  cpu time********: real time    0.00
    CHARGE:  cpu time   -0.86: real time    0.14
    MIXING:  cpu time********: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    2.01: real time    2.01

 eigenvalue-minimisations  :   558
 total energy-change (2. order) :-0.4743579E+00  (-0.7700879E-01)
 number of electron     179.9999998 magnetization      16.6264286
 augmentation part      112.2571288 magnetization      12.7443734

 Broyden mixing:
  rms(total) = 0.77153E+00    rms(broyden)= 0.77132E+00
  rms(prec ) = 0.80403E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   9.7800
 68.7554 15.8282  3.8006  2.1488  2.1488  1.1446  1.1446  0.9286  0.9286  0.9713

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.64528598
  Ewald energy   TEWEN  =     26847.11065641
  -1/2 Hartree   DENC   =    -44777.45875289
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       540.92710828
  PAW double counting   =     18288.22920186   -19482.53348023
  entropy T*S    EENTRO =        -0.01860898
  eigenvalues    EBANDS =      -910.71427130
  atomic energy  EATOM  =     19397.57885736
  ---------------------------------------------------
  free energy    TOTEN  =       -68.23400352 eV

  energy without entropy =      -68.21539454  energy(sigma->0) =      -68.22780053


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




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


    POTLOK:  cpu time********: real time    0.53
    SETDIJ:  cpu time********: real time    0.10
    EDDIAG:  cpu time********: real time    0.51
  RMM-DIIS:  cpu time********: real time    0.69
    ORTHCH:  cpu time********: real time    0.02
       DOS:  cpu time********: real time    0.00
    CHARGE:  cpu time   -0.86: real time    0.14
    MIXING:  cpu time********: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    2.45: real time    2.01

 eigenvalue-minimisations  :   567
 total energy-change (2. order) :-0.3212041E+00  (-0.1991231E-01)
 number of electron     180.0000000 magnetization      16.6688819
 augmentation part      112.1616897 magnetization      12.7430210

 Broyden mixing:
  rms(total) = 0.72210E+00    rms(broyden)= 0.72202E+00
  rms(prec ) = 0.78111E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   9.4386
 70.1121 15.9974  6.3648  2.3523  2.3523  1.3997  1.3997  0.9344  0.9344  0.9888
  0.9888

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.64528598
  Ewald energy   TEWEN  =     26847.11065641
  -1/2 Hartree   DENC   =    -44795.14331626
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       540.71480596
  PAW double counting   =     18400.00587111   -19597.49600537
  entropy T*S    EENTRO =        -0.00840864
  eigenvalues    EBANDS =      -889.96295420
  atomic energy  EATOM  =     19397.57885736
  ---------------------------------------------------
  free energy    TOTEN  =       -68.55520765 eV

  energy without entropy =      -68.54679901  energy(sigma->0) =      -68.55240477


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




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


    POTLOK:  cpu time********: real time    0.53
    SETDIJ:  cpu time********: real time    0.10
    EDDIAG:  cpu time********: real time    0.51
  RMM-DIIS:  cpu time********: real time    0.69
    ORTHCH:  cpu time********: real time    0.02
       DOS:  cpu time********: real time    0.00
    CHARGE:  cpu time   -0.86: real time    0.14
    MIXING:  cpu time********: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.59: real time    2.01

 eigenvalue-minimisations  :   543
 total energy-change (2. order) : 0.2045745E+00  (-0.7807207E-02)
 number of electron     179.9999999 magnetization      16.4517649
 augmentation part      112.5179164 magnetization      12.7364263

 Broyden mixing:
  rms(total) = 0.66318E+00    rms(broyden)= 0.66309E+00
  rms(prec ) = 0.70241E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=  10.4870
 82.2673 20.3820  9.8849  2.7153  2.7153  1.6762  1.3031  0.9236  1.0062  1.0062
  0.9819  0.9819

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.64528598
  Ewald energy   TEWEN  =     26847.11065641
  -1/2 Hartree   DENC   =    -44772.47678648
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       540.46911215
  PAW double counting   =     18431.89351434   -19630.95408932
  entropy T*S    EENTRO =        -0.01930010
  eigenvalues    EBANDS =      -910.59788346
  atomic energy  EATOM  =     19397.57885736
  ---------------------------------------------------
  free energy    TOTEN  =       -68.35063312 eV

  energy without entropy =      -68.33133302  energy(sigma->0) =      -68.34419975


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




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


    POTLOK:  cpu time********: real time    0.53
    SETDIJ:  cpu time********: real time    0.10
    EDDIAG:  cpu time********: real time    0.51
  RMM-DIIS:  cpu time********: real time    0.68
    ORTHCH:  cpu time********: real time    0.02
       DOS:  cpu time********: real time    0.00
    CHARGE:  cpu time   -0.86: real time    0.14
    MIXING:  cpu time********: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.98: real time    2.00

 eigenvalue-minimisations  :   539
 total energy-change (2. order) :-0.1128110E-01  (-0.1898470E-01)
 number of electron     180.0000001 magnetization      16.4753425
 augmentation part      112.1507718 magnetization      12.7338797

 Broyden mixing:
  rms(total) = 0.48633E+00    rms(broyden)= 0.48614E+00
  rms(prec ) = 0.53993E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=  10.9489
 86.2679 29.0804 11.7200  3.0130  2.6671  2.0644  1.6515  1.1198  0.9909  0.9909
  0.9453  0.9453  0.8794

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.64528598
  Ewald energy   TEWEN  =     26847.11065641
  -1/2 Hartree   DENC   =    -44769.50814263
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       540.48453257
  PAW double counting   =     18636.78513188   -19846.20054188
  entropy T*S    EENTRO =        -0.00661094
  eigenvalues    EBANDS =      -903.25108297
  atomic energy  EATOM  =     19397.57885736
  ---------------------------------------------------
  free energy    TOTEN  =       -68.36191422 eV

  energy without entropy =      -68.35530328  energy(sigma->0) =      -68.35971057


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




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


    POTLOK:  cpu time********: real time    0.53
    SETDIJ:  cpu time********: real time    0.10
    EDDIAG:  cpu time********: real time    0.51
  RMM-DIIS:  cpu time********: real time    0.69
    ORTHCH:  cpu time********: real time    0.02
       DOS:  cpu time********: real time    0.00
    CHARGE:  cpu time   -0.86: real time    0.14
    MIXING:  cpu time********: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    4.30: real time    2.01

 eigenvalue-minimisations  :   545
 total energy-change (2. order) : 0.2554422E+00  (-0.1168892E+00)
 number of electron     180.0000000 magnetization      16.4831301
 augmentation part      111.8611244 magnetization      12.8546919

 Broyden mixing:
  rms(total) = 0.34219E+00    rms(broyden)= 0.34190E+00
  rms(prec ) = 0.36055E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=  11.1314
 94.8992 31.4548 12.8146  3.2132  2.4944  2.2467  1.8121  1.2338  1.0174  1.0174
  0.9226  0.9226  0.8957  0.8957

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.64528598
  Ewald energy   TEWEN  =     26847.11065641
  -1/2 Hartree   DENC   =    -44729.04030524
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       540.89014382
  PAW double counting   =     18719.85833349   -19938.13200795
  entropy T*S    EENTRO =        -0.00743944
  eigenvalues    EBANDS =      -935.00999647
  atomic energy  EATOM  =     19397.57885736
  ---------------------------------------------------
  free energy    TOTEN  =       -68.10647203 eV

  energy without entropy =      -68.09903259  energy(sigma->0) =      -68.10399222


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




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


    POTLOK:  cpu time********: real time    0.53
    SETDIJ:  cpu time********: real time    0.10
    EDDIAG:  cpu time********: real time    0.51
  RMM-DIIS:  cpu time********: real time    0.68
    ORTHCH:  cpu time********: real time    0.02
       DOS:  cpu time********: real time    0.00
    CHARGE:  cpu time   -0.86: real time    0.14
    MIXING:  cpu time********: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.16: real time    2.00

 eigenvalue-minimisations  :   562
 total energy-change (2. order) :-0.1550037E-01  (-0.1769870E-01)
 number of electron     180.0000001 magnetization      16.4127721
 augmentation part      112.4162051 magnetization      13.1670130

 Broyden mixing:
  rms(total) = 0.18708E+00    rms(broyden)= 0.18660E+00
  rms(prec ) = 0.19495E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=  10.7166
 99.2313 30.3710 12.5815  3.0327  3.0327  2.1097  2.1097  1.3503  1.1639  0.9845
  0.9845  1.0025  1.0025  0.8964  0.8964

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.64528598
  Ewald energy   TEWEN  =     26847.11065641
  -1/2 Hartree   DENC   =    -44705.15642449
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       540.38570584
  PAW double counting   =     18797.92403054   -20018.54533360
  entropy T*S    EENTRO =        -0.00935456
  eigenvalues    EBANDS =      -956.05539587
  atomic energy  EATOM  =     19397.57885736
  ---------------------------------------------------
  free energy    TOTEN  =       -68.12197240 eV

  energy without entropy =      -68.11261784  energy(sigma->0) =      -68.11885421


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




----------------------------------------- Iteration    1(  33)  ---------------------------------------


    POTLOK:  cpu time********: real time    0.53
    SETDIJ:  cpu time********: real time    0.10
    EDDIAG:  cpu time********: real time    0.51
  RMM-DIIS:  cpu time********: real time    0.68
    ORTHCH:  cpu time********: real time    0.02
       DOS:  cpu time********: real time    0.00
    CHARGE:  cpu time   -0.86: real time    0.14
    MIXING:  cpu time********: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    2.47: real time    2.01

 eigenvalue-minimisations  :   532
 total energy-change (2. order) :-0.1193233E-01  (-0.1850923E-02)
 number of electron     180.0000001 magnetization      16.4217591
 augmentation part      112.3268127 magnetization      13.1054268

 Broyden mixing:
  rms(total) = 0.19450E+00    rms(broyden)= 0.19444E+00
  rms(prec ) = 0.20186E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=  10.1854
 98.2863 30.6470 12.3807  4.2247  2.9659  2.4132  2.4132  1.6738  1.2927  1.0620
  1.0620  0.9491  0.9491  0.9417  0.8522  0.8522

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.64528598
  Ewald energy   TEWEN  =     26847.11065641
  -1/2 Hartree   DENC   =    -44714.85256624
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       540.36420604
  PAW double counting   =     18839.18670155   -20060.97348010
  entropy T*S    EENTRO =        -0.00896952
  eigenvalues    EBANDS =      -945.18459621
  atomic energy  EATOM  =     19397.57885736
  ---------------------------------------------------
  free energy    TOTEN  =       -68.13390473 eV

  energy without entropy =      -68.12493520  energy(sigma->0) =      -68.13091489


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




----------------------------------------- Iteration    1(  34)  ---------------------------------------


    POTLOK:  cpu time********: real time    0.53
    SETDIJ:  cpu time********: real time    0.10
    EDDIAG:  cpu time********: real time    0.51
  RMM-DIIS:  cpu time********: real time    0.69
    ORTHCH:  cpu time********: real time    0.02
       DOS:  cpu time********: real time    0.00
    CHARGE:  cpu time   -0.86: real time    0.14
    MIXING:  cpu time********: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    3.02: real time    2.01

 eigenvalue-minimisations  :   548
 total energy-change (2. order) : 0.1150850E-01  (-0.4663049E-03)
 number of electron     180.0000000 magnetization      16.4447926
 augmentation part      112.2278396 magnetization      13.0838299

 Broyden mixing:
  rms(total) = 0.20644E+00    rms(broyden)= 0.20643E+00
  rms(prec ) = 0.21362E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   9.8368
 98.1165 30.8404 12.3796  6.8957  3.0128  2.6962  2.4612  1.7581  1.3598  1.0694
  1.0694  0.9508  0.9508  0.9339  0.8813  0.9252  0.9252

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.64528598
  Ewald energy   TEWEN  =     26847.11065641
  -1/2 Hartree   DENC   =    -44715.34317922
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       540.46542944
  PAW double counting   =     18831.53626492   -20053.49931891
  entropy T*S    EENTRO =        -0.00887262
  eigenvalues    EBANDS =      -944.60751958
  atomic energy  EATOM  =     19397.57885736
  ---------------------------------------------------
  free energy    TOTEN  =       -68.12239622 eV

  energy without entropy =      -68.11352360  energy(sigma->0) =      -68.11943868


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




----------------------------------------- Iteration    1(  35)  ---------------------------------------


    POTLOK:  cpu time********: real time    0.53
    SETDIJ:  cpu time********: real time    0.10
    EDDIAG:  cpu time********: real time    0.51
  RMM-DIIS:  cpu time********: real time    0.68
    ORTHCH:  cpu time********: real time    0.02
       DOS:  cpu time********: real time    0.00
    CHARGE:  cpu time   -0.86: real time    0.14
    MIXING:  cpu time********: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.00: real time    2.01

 eigenvalue-minimisations  :   554
 total energy-change (2. order) : 0.2034874E-02  (-0.2241723E-03)
 number of electron     180.0000000 magnetization      16.4655852
 augmentation part      112.2767411 magnetization      13.1398545

 Broyden mixing:
  rms(total) = 0.18786E+00    rms(broyden)= 0.18785E+00
  rms(prec ) = 0.19334E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=  10.7374
102.4058 28.1399 28.1399 12.9425  3.0475  3.0475  2.5541  1.9252  1.8600  1.3254
  1.1041  1.1041  0.9589  0.9589  0.9502  0.9502  0.9292  0.9292

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.64528598
  Ewald energy   TEWEN  =     26847.11065641
  -1/2 Hartree   DENC   =    -44712.03642190
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       540.43708928
  PAW double counting   =     18828.32225789   -20050.21158746
  entropy T*S    EENTRO =        -0.00912653
  eigenvalues    EBANDS =      -947.95737237
  atomic energy  EATOM  =     19397.57885736
  ---------------------------------------------------
  free energy    TOTEN  =       -68.12036135 eV

  energy without entropy =      -68.11123482  energy(sigma->0) =      -68.11731917


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




----------------------------------------- Iteration    1(  36)  ---------------------------------------


    POTLOK:  cpu time********: real time    0.53
    SETDIJ:  cpu time********: real time    0.10
    EDDIAG:  cpu time********: real time    0.51
  RMM-DIIS:  cpu time********: real time    0.68
    ORTHCH:  cpu time********: real time    0.02
       DOS:  cpu time********: real time    0.00
    CHARGE:  cpu time   -0.86: real time    0.14
    MIXING:  cpu time********: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    3.02: real time    2.01

 eigenvalue-minimisations  :   527
 total energy-change (2. order) :-0.3720967E-01  (-0.1749012E-02)
 number of electron     180.0000000 magnetization      16.5557044
 augmentation part      112.2562191 magnetization      13.2144304

 Broyden mixing:
  rms(total) = 0.16493E+00    rms(broyden)= 0.16486E+00
  rms(prec ) = 0.17010E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=  12.0784
106.6495 55.6164 31.1253 12.7705  3.1895  2.8512  2.8512  2.0059  2.0059  1.5170
  1.1467  1.0678  1.0678  0.9418  0.9418  0.9519  0.9519  0.9501  0.8870

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.64528598
  Ewald energy   TEWEN  =     26847.11065641
  -1/2 Hartree   DENC   =    -44711.58142168
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       540.38207934
  PAW double counting   =     18851.63086569   -20074.50936259
  entropy T*S    EENTRO =        -0.00676728
  eigenvalues    EBANDS =      -947.40776425
  atomic energy  EATOM  =     19397.57885736
  ---------------------------------------------------
  free energy    TOTEN  =       -68.15757102 eV

  energy without entropy =      -68.15080374  energy(sigma->0) =      -68.15531526


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




----------------------------------------- Iteration    1(  37)  ---------------------------------------


    POTLOK:  cpu time********: real time    0.53
    SETDIJ:  cpu time********: real time    0.10
    EDDIAG:  cpu time********: real time    0.51
  RMM-DIIS:  cpu time********: real time    0.68
    ORTHCH:  cpu time********: real time    0.02
       DOS:  cpu time********: real time    0.00
    CHARGE:  cpu time   -0.86: real time    0.14
    MIXING:  cpu time********: real time    0.02
    --------------------------------------------
      LOOP:  cpu time    0.55: real time    2.01

 eigenvalue-minimisations  :   530
 total energy-change (2. order) :-0.3376064E-01  (-0.4147047E-02)
 number of electron     179.9999999 magnetization      16.5679601
 augmentation part      112.2543191 magnetization      13.2541318

 Broyden mixing:
  rms(total) = 0.13275E+00    rms(broyden)= 0.13257E+00
  rms(prec ) = 0.13746E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=  11.9608
110.8270 58.2433 31.4737 12.7662  3.7157  3.0002  3.0002  2.3512  1.8569  1.6270
  1.3590  1.1494  1.1494  0.9598  0.9598  0.9513  0.9513  0.9780  0.9780  0.9181

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.64528598
  Ewald energy   TEWEN  =     26847.11065641
  -1/2 Hartree   DENC   =    -44704.33985528
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       540.38451441
  PAW double counting   =     18849.29632834   -20072.72795872
  entropy T*S    EENTRO =        -0.00393737
  eigenvalues    EBANDS =      -954.13522279
  atomic energy  EATOM  =     19397.57885736
  ---------------------------------------------------
  free energy    TOTEN  =       -68.19133166 eV

  energy without entropy =      -68.18739428  energy(sigma->0) =      -68.19001920


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




----------------------------------------- Iteration    1(  38)  ---------------------------------------


    POTLOK:  cpu time********: real time    0.53
    SETDIJ:  cpu time********: real time    0.10
    EDDIAG:  cpu time********: real time    0.51
  RMM-DIIS:  cpu time********: real time    0.69
    ORTHCH:  cpu time********: real time    0.02
       DOS:  cpu time********: real time    0.00
    CHARGE:  cpu time   -0.86: real time    0.14
    MIXING:  cpu time********: real time    0.02
    --------------------------------------------
      LOOP:  cpu time    1.25: real time    2.02

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.4659594E-03  (-0.4881807E-03)
 number of electron     179.9999999 magnetization      16.5632639
 augmentation part      112.2997323 magnetization      13.2773450

 Broyden mixing:
  rms(total) = 0.11087E+00    rms(broyden)= 0.11080E+00
  rms(prec ) = 0.11420E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=  11.3721
110.5042 57.7614 31.4956 12.7725  3.5859  2.9704  2.9704  2.3542  1.8527  1.5965
  1.3227  1.1368  1.1368  0.9579  0.9579  0.9512  0.9512  0.9786  0.9786  0.9166
  0.6615

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.64528598
  Ewald energy   TEWEN  =     26847.11065641
  -1/2 Hartree   DENC   =    -44703.31365655
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       540.33718924
  PAW double counting   =     18858.71542926   -20082.34651688
  entropy T*S    EENTRO =        -0.00378340
  eigenvalues    EBANDS =      -954.91525904
  atomic energy  EATOM  =     19397.57885736
  ---------------------------------------------------
  free energy    TOTEN  =       -68.19179762 eV

  energy without entropy =      -68.18801422  energy(sigma->0) =      -68.19053648


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




----------------------------------------- Iteration    1(  39)  ---------------------------------------


    POTLOK:  cpu time********: real time    0.54
    SETDIJ:  cpu time********: real time    0.10
    EDDIAG:  cpu time********: real time    0.51
  RMM-DIIS:  cpu time********: real time    0.57
    ORTHCH:  cpu time********: real time    0.02
       DOS:  cpu time********: real time    0.00
    CHARGE:  cpu time   -0.86: real time    0.14
    MIXING:  cpu time********: real time    0.02
    --------------------------------------------
      LOOP:  cpu time    2.66: real time    1.90

 eigenvalue-minimisations  :   371
 total energy-change (2. order) : 0.8138797E-02  (-0.2612777E-04)
 number of electron     179.9999999 magnetization      16.6210987
 augmentation part      112.2876673 magnetization      13.3277969

 Broyden mixing:
  rms(total) = 0.11502E+00    rms(broyden)= 0.11501E+00
  rms(prec ) = 0.11855E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=  11.8592
114.2517 63.5070 31.2734 13.6600 11.7284  3.1841  3.1841  2.5192  2.5192  1.8741
  1.8741  1.3902  1.1085  1.1085  1.0392  1.0392  0.9498  0.9498  0.9455  0.9455
  0.9256  0.9256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.64528598
  Ewald energy   TEWEN  =     26847.11065641
  -1/2 Hartree   DENC   =    -44703.68725165
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       540.35138577
  PAW double counting   =     18858.62904130   -20082.28328136
  entropy T*S    EENTRO =        -0.00366210
  eigenvalues    EBANDS =      -954.52469052
  atomic energy  EATOM  =     19397.57885736
  ---------------------------------------------------
  free energy    TOTEN  =       -68.18365882 eV

  energy without entropy =      -68.17999672  energy(sigma->0) =      -68.18243812


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




----------------------------------------- Iteration    1(  40)  ---------------------------------------


    POTLOK:  cpu time********: real time    0.53
    SETDIJ:  cpu time********: real time    0.10
    EDDIAG:  cpu time********: real time    0.51
  RMM-DIIS:  cpu time********: real time    0.68
    ORTHCH:  cpu time********: real time    0.02
       DOS:  cpu time********: real time    0.00
    CHARGE:  cpu time   -0.86: real time    0.14
    MIXING:  cpu time********: real time    0.02
    --------------------------------------------
      LOOP:  cpu time    1.75: real time    2.02

 eigenvalue-minimisations  :   529
 total energy-change (2. order) :-0.1892202E-01  (-0.4336792E-03)
 number of electron     179.9999998 magnetization      16.6456941
 augmentation part      112.2529816 magnetization      13.3534213

 Broyden mixing:
  rms(total) = 0.10643E+00    rms(broyden)= 0.10636E+00
  rms(prec ) = 0.11070E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=  11.8004
114.9266 65.9931 31.2772 19.5403 12.5675  3.2006  3.2006  2.5603  2.5603  1.8640
  1.8640  1.4095  1.1062  1.1062  1.0464  1.0464  0.9494  0.9494  0.9439  0.9439
  0.9270  0.9270  0.4983

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.64528598
  Ewald energy   TEWEN  =     26847.11065641
  -1/2 Hartree   DENC   =    -44701.71932235
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       540.40261409
  PAW double counting   =     18855.74373189   -20079.69356987
  entropy T*S    EENTRO =        -0.00117867
  eigenvalues    EBANDS =      -956.26965568
  atomic energy  EATOM  =     19397.57885736
  ---------------------------------------------------
  free energy    TOTEN  =       -68.20258084 eV

  energy without entropy =      -68.20140217  energy(sigma->0) =      -68.20218795


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




----------------------------------------- Iteration    1(  41)  ---------------------------------------


    POTLOK:  cpu time********: real time    0.53
    SETDIJ:  cpu time********: real time    0.10
    EDDIAG:  cpu time********: real time    0.51
  RMM-DIIS:  cpu time********: real time    0.69
    ORTHCH:  cpu time********: real time    0.02
       DOS:  cpu time********: real time    0.00
    CHARGE:  cpu time   -0.86: real time    0.14
    MIXING:  cpu time********: real time    0.02
    --------------------------------------------
      LOOP:  cpu time    3.75: real time    2.02

 eigenvalue-minimisations  :   550
 total energy-change (2. order) : 0.1044865E-02  (-0.1111374E-03)
 number of electron     179.9999998 magnetization      16.7076649
 augmentation part      112.2483236 magnetization      13.4205689

 Broyden mixing:
  rms(total) = 0.10127E+00    rms(broyden)= 0.10125E+00
  rms(prec ) = 0.10543E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=  12.6438
120.8308 74.7973 36.0276 29.6048 12.6722  3.2411  3.2411  2.5761  2.5761  2.1502
  1.8799  1.5355  1.3014  1.1450  1.1450  1.0773  0.9244  0.9244  0.9500  0.9500
  0.9505  0.9505  1.0005  1.0005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.64528598
  Ewald energy   TEWEN  =     26847.11065641
  -1/2 Hartree   DENC   =    -44701.07570590
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       540.42605164
  PAW double counting   =     18851.65525248   -20075.55273272
  entropy T*S    EENTRO =        -0.00040149
  eigenvalues    EBANDS =      -956.98879973
  atomic energy  EATOM  =     19397.57885736
  ---------------------------------------------------
  free energy    TOTEN  =       -68.20153598 eV

  energy without entropy =      -68.20113448  energy(sigma->0) =      -68.20140214


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




----------------------------------------- Iteration    1(  42)  ---------------------------------------


    POTLOK:  cpu time********: real time    0.53
    SETDIJ:  cpu time********: real time    0.10
    EDDIAG:  cpu time********: real time    0.51
  RMM-DIIS:  cpu time********: real time    0.68
    ORTHCH:  cpu time********: real time    0.02
       DOS:  cpu time********: real time    0.00
    CHARGE:  cpu time   -0.86: real time    0.14
    MIXING:  cpu time********: real time    0.02
    --------------------------------------------
      LOOP:  cpu time    0.55: real time    2.02

 eigenvalue-minimisations  :   527
 total energy-change (2. order) :-0.1021932E-01  (-0.3832490E-03)
 number of electron     179.9999998 magnetization      16.7387825
 augmentation part      112.2826126 magnetization      13.4794814

 Broyden mixing:
  rms(total) = 0.70906E-01    rms(broyden)= 0.70825E-01
  rms(prec ) = 0.72848E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=  12.4655
119.4871 78.3120 37.3295 30.2394 12.6848  3.6942  3.6942  3.1459  2.9407  2.1966
  2.1966  1.7850  1.7850  1.2963  1.1247  1.1247  0.9522  0.9522  1.0040  1.0040
  0.9457  0.9457  0.9756  0.9106  0.9106

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.64528598
  Ewald energy   TEWEN  =     26847.11065641
  -1/2 Hartree   DENC   =    -44700.13543247
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       540.42837978
  PAW double counting   =     18845.30939058   -20068.92301199
  entropy T*S    EENTRO =         0.00073960
  eigenvalues    EBANDS =      -958.22662054
  atomic energy  EATOM  =     19397.57885736
  ---------------------------------------------------
  free energy    TOTEN  =       -68.21175529 eV

  energy without entropy =      -68.21249489  energy(sigma->0) =      -68.21200183


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




----------------------------------------- Iteration    1(  43)  ---------------------------------------


    POTLOK:  cpu time********: real time    0.53
    SETDIJ:  cpu time********: real time    0.10
    EDDIAG:  cpu time********: real time    0.51
  RMM-DIIS:  cpu time********: real time    0.69
    ORTHCH:  cpu time********: real time    0.02
       DOS:  cpu time********: real time    0.00
    CHARGE:  cpu time   -0.86: real time    0.14
    MIXING:  cpu time********: real time    0.02
    --------------------------------------------
      LOOP:  cpu time    4.61: real time    2.02

 eigenvalue-minimisations  :   547
 total energy-change (2. order) : 0.9025731E-03  (-0.1542541E-03)
 number of electron     179.9999999 magnetization      16.7400393
 augmentation part      112.3151511 magnetization      13.5015071

 Broyden mixing:
  rms(total) = 0.60476E-01    rms(broyden)= 0.60438E-01
  rms(prec ) = 0.62561E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=  12.0191
119.9392 78.2446 37.2892 30.1791 12.6833  4.2366  3.5822  3.1273  2.9334  2.2007
  2.2007  1.7827  1.7827  1.2986  1.1234  1.1234  0.9522  0.9522  1.0048  1.0048
  0.9457  0.9457  0.9728  0.9098  0.9098  0.1711

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.64528598
  Ewald energy   TEWEN  =     26847.11065641
  -1/2 Hartree   DENC   =    -44698.24623165
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       540.42928844
  PAW double counting   =     18837.73743426   -20061.09496565
  entropy T*S    EENTRO =         0.00135112
  eigenvalues    EBANDS =      -960.37252898
  atomic energy  EATOM  =     19397.57885736
  ---------------------------------------------------
  free energy    TOTEN  =       -68.21085272 eV

  energy without entropy =      -68.21220384  energy(sigma->0) =      -68.21130309


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




----------------------------------------- Iteration    1(  44)  ---------------------------------------


    POTLOK:  cpu time********: real time    0.54
    SETDIJ:  cpu time********: real time    0.10
    EDDIAG:  cpu time********: real time    0.51
  RMM-DIIS:  cpu time********: real time    0.52
    ORTHCH:  cpu time********: real time    0.02
       DOS:  cpu time********: real time    0.00
    CHARGE:  cpu time   -0.86: real time    0.14
    MIXING:  cpu time********: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   -0.73: real time    1.86

 eigenvalue-minimisations  :   339
 total energy-change (2. order) : 0.1644296E-02  (-0.5662872E-05)
 number of electron     179.9999998 magnetization      16.7533079
 augmentation part      112.3156252 magnetization      13.5142441

 Broyden mixing:
  rms(total) = 0.60376E-01    rms(broyden)= 0.60372E-01
  rms(prec ) = 0.62535E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=  11.8920
122.4768 79.1033 35.1164 30.5496 12.6553  7.8919  3.7459  3.0446  3.0446  2.3814
  2.3814  1.8684  1.8684  1.3759  1.3759  1.3160  1.1323  1.1323  0.9519  0.9519
  1.0099  1.0099  0.9453  0.9453  0.9824  0.9131  0.9131

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.64528598
  Ewald energy   TEWEN  =     26847.11065641
  -1/2 Hartree   DENC   =    -44698.35117531
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       540.43046097
  PAW double counting   =     18838.43606447   -20061.81567895
  entropy T*S    EENTRO =         0.00148056
  eigenvalues    EBANDS =      -960.24515991
  atomic energy  EATOM  =     19397.57885736
  ---------------------------------------------------
  free energy    TOTEN  =       -68.20920842 eV

  energy without entropy =      -68.21068898  energy(sigma->0) =      -68.20970194


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




----------------------------------------- Iteration    1(  45)  ---------------------------------------


    POTLOK:  cpu time********: real time    0.53
    SETDIJ:  cpu time********: real time    0.10
    EDDIAG:  cpu time********: real time    0.51
  RMM-DIIS:  cpu time********: real time    0.60
    ORTHCH:  cpu time********: real time    0.02
       DOS:  cpu time********: real time    0.00
    CHARGE:  cpu time   -0.86: real time    0.14
    MIXING:  cpu time********: real time    0.02
    --------------------------------------------
      LOOP:  cpu time    1.67: real time    1.93

 eigenvalue-minimisations  :   401
 total energy-change (2. order) :-0.2819471E-02  (-0.3624946E-04)
 number of electron     179.9999998 magnetization      16.8445862
 augmentation part      112.2962919 magnetization      13.5999571

 Broyden mixing:
  rms(total) = 0.58330E-01    rms(broyden)= 0.58318E-01
  rms(prec ) = 0.60078E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=  13.1928
127.1889 92.3048 41.9203 34.3830 26.4883 12.6852  3.4617  3.1991  2.8128  2.4813
  2.4813  1.8946  1.8946  1.5451  1.5451  1.2655  1.1340  1.1340  0.9527  0.9527
  1.0071  1.0071  0.9465  0.9465  0.9187  0.9187  0.9639  0.9639

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.64528598
  Ewald energy   TEWEN  =     26847.11065641
  -1/2 Hartree   DENC   =    -44698.11519648
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       540.45108591
  PAW double counting   =     18838.63179294   -20062.14953819
  entropy T*S    EENTRO =         0.00189394
  eigenvalues    EBANDS =      -960.36686575
  atomic energy  EATOM  =     19397.57885736
  ---------------------------------------------------
  free energy    TOTEN  =       -68.21202789 eV

  energy without entropy =      -68.21392183  energy(sigma->0) =      -68.21265921


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




----------------------------------------- Iteration    1(  46)  ---------------------------------------


    POTLOK:  cpu time********: real time    0.54
    SETDIJ:  cpu time********: real time    0.10
    EDDIAG:  cpu time********: real time    0.51
  RMM-DIIS:  cpu time********: real time    0.68
    ORTHCH:  cpu time********: real time    0.02
       DOS:  cpu time********: real time    0.00
    CHARGE:  cpu time   -0.86: real time    0.14
    MIXING:  cpu time********: real time    0.02
    --------------------------------------------
      LOOP:  cpu time    3.25: real time    2.02

 eigenvalue-minimisations  :   522
 total energy-change (2. order) :-0.1042094E-01  (-0.4807816E-03)
 number of electron     179.9999998 magnetization      16.8536358
 augmentation part      112.3396806 magnetization      13.6313467

 Broyden mixing:
  rms(total) = 0.34849E-01    rms(broyden)= 0.34640E-01
  rms(prec ) = 0.36364E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=  13.0696
133.2178 91.2946 45.7399 33.2404 27.6218 12.6882  3.4632  3.2145  2.8104  2.5016
  2.5016  1.9096  1.9096  1.6131  1.6131  1.2617  1.1302  1.1302  0.9532  0.9532
  1.0052  1.0052  0.9469  0.9469  0.9197  0.9197  0.9526  0.9526  0.6028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.64528598
  Ewald energy   TEWEN  =     26847.11065641
  -1/2 Hartree   DENC   =    -44695.68511875
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       540.46852129
  PAW double counting   =     18822.32436775   -20045.28750786
  entropy T*S    EENTRO =         0.00347246
  eigenvalues    EBANDS =      -963.38098347
  atomic energy  EATOM  =     19397.57885736
  ---------------------------------------------------
  free energy    TOTEN  =       -68.22244884 eV

  energy without entropy =      -68.22592130  energy(sigma->0) =      -68.22360632


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




----------------------------------------- Iteration    1(  47)  ---------------------------------------


    POTLOK:  cpu time********: real time    0.54
    SETDIJ:  cpu time********: real time    0.10
    EDDIAG:  cpu time********: real time    0.51
  RMM-DIIS:  cpu time********: real time    0.57
    ORTHCH:  cpu time********: real time    0.02
       DOS:  cpu time********: real time    0.00
    CHARGE:  cpu time   -0.86: real time    0.14
    MIXING:  cpu time********: real time    0.02
    --------------------------------------------
      LOOP:  cpu time    0.96: real time    1.91

 eigenvalue-minimisations  :   395
 total energy-change (2. order) : 0.1589835E-02  (-0.3794766E-04)
 number of electron     179.9999998 magnetization      16.8537458
 augmentation part      112.3388133 magnetization      13.6273466

 Broyden mixing:
  rms(total) = 0.31159E-01    rms(broyden)= 0.31105E-01
  rms(prec ) = 0.32407E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=  12.7786
133.4445 91.4295 46.2749 33.3610 27.9535 12.6883  2.6294  3.4411  3.2240  2.7863
  2.5505  2.5505  1.9266  1.9266  1.5376  1.5376  1.2399  1.1316  1.1316  0.9516
  0.9516  0.9848  0.9848  1.0180  1.0180  0.9440  0.9440  0.9149  0.9149  0.9649

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.64528598
  Ewald energy   TEWEN  =     26847.11065641
  -1/2 Hartree   DENC   =    -44696.29290478
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       540.47139559
  PAW double counting   =     18824.02071635   -20047.01503968
  entropy T*S    EENTRO =         0.00382508
  eigenvalues    EBANDS =      -962.74365130
  atomic energy  EATOM  =     19397.57885736
  ---------------------------------------------------
  free energy    TOTEN  =       -68.22085900 eV

  energy without entropy =      -68.22468409  energy(sigma->0) =      -68.22213403


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




----------------------------------------- Iteration    1(  48)  ---------------------------------------


    POTLOK:  cpu time********: real time    0.53
    SETDIJ:  cpu time********: real time    0.10
    EDDIAG:  cpu time********: real time    0.51
  RMM-DIIS:  cpu time********: real time    0.51
    ORTHCH:  cpu time********: real time    0.02
       DOS:  cpu time********: real time    0.00
    CHARGE:  cpu time   -0.85: real time    0.15
    MIXING:  cpu time********: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    1.86: real time    1.86

 eigenvalue-minimisations  :   331
 total energy-change (2. order) : 0.2073169E-02  (-0.8026063E-05)
 number of electron     179.9999998 magnetization      16.8833330
 augmentation part      112.3450965 magnetization      13.6607979

 Broyden mixing:
  rms(total) = 0.31059E-01    rms(broyden)= 0.31053E-01
  rms(prec ) = 0.32412E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=  13.0412
138.9551 93.0369 53.0929 34.3312 28.5686 12.6856  6.0078  3.4097  3.0991  3.0991
  2.6833  2.3892  1.9110  1.9110  1.8570  1.5190  1.5190  1.1631  1.1631  1.1159
  1.1159  0.9521  0.9521  1.0597  0.9450  0.9450  0.9925  0.9925  0.9165  0.9165
  0.9711

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.64528598
  Ewald energy   TEWEN  =     26847.11065641
  -1/2 Hartree   DENC   =    -44696.06147360
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       540.46964265
  PAW double counting   =     18823.76097761   -20046.73275685
  entropy T*S    EENTRO =         0.00388653
  eigenvalues    EBANDS =      -962.99386192
  atomic energy  EATOM  =     19397.57885736
  ---------------------------------------------------
  free energy    TOTEN  =       -68.21878583 eV

  energy without entropy =      -68.22267237  energy(sigma->0) =      -68.22008135


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




----------------------------------------- Iteration    1(  49)  ---------------------------------------


    POTLOK:  cpu time********: real time    0.54
    SETDIJ:  cpu time********: real time    0.10
    EDDIAG:  cpu time********: real time    0.51
  RMM-DIIS:  cpu time********: real time    0.57
    ORTHCH:  cpu time********: real time    0.02
       DOS:  cpu time********: real time    0.00
    CHARGE:  cpu time   -0.86: real time    0.14
    MIXING:  cpu time********: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    1.92: real time    1.92

 eigenvalue-minimisations  :   393
 total energy-change (2. order) :-0.3698198E-02  (-0.3591972E-04)
 number of electron     179.9999998 magnetization      16.9025128
 augmentation part      112.3378676 magnetization      13.6733454

 Broyden mixing:
  rms(total) = 0.25046E-01    rms(broyden)= 0.24989E-01
  rms(prec ) = 0.26059E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=  13.0344
142.5818 95.8128 53.7448 35.1567 28.9678 12.6787  9.3957  3.4380  3.1395  3.1395
  2.6096  2.4713  2.1208  2.1208  1.8533  1.5027  1.5027  1.1653  1.1653  1.1052
  1.1052  1.0671  0.9520  0.9520  0.9928  0.9928  0.9448  0.9448  0.9165  0.9165
  0.9636  0.6818

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.64528598
  Ewald energy   TEWEN  =     26847.11065641
  -1/2 Hartree   DENC   =    -44696.13646329
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       540.48480143
  PAW double counting   =     18821.49094422   -20044.44359868
  entropy T*S    EENTRO =         0.00441011
  eigenvalues    EBANDS =      -962.95737756
  atomic energy  EATOM  =     19397.57885736
  ---------------------------------------------------
  free energy    TOTEN  =       -68.22248403 eV

  energy without entropy =      -68.22689414  energy(sigma->0) =      -68.22395407


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




----------------------------------------- Iteration    1(  50)  ---------------------------------------


    POTLOK:  cpu time********: real time    0.54
    SETDIJ:  cpu time********: real time    0.10
    EDDIAG:  cpu time********: real time    0.51
  RMM-DIIS:  cpu time********: real time    0.51
    ORTHCH:  cpu time********: real time    0.02
       DOS:  cpu time********: real time    0.00
    CHARGE:  cpu time   -0.86: real time    0.14
    MIXING:  cpu time********: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    3.69: real time    1.86

 eigenvalue-minimisations  :   328
 total energy-change (2. order) :-0.6705293E-03  (-0.8424712E-05)
 number of electron     179.9999998 magnetization      16.9187124
 augmentation part      112.3393735 magnetization      13.6871963

 Broyden mixing:
  rms(total) = 0.22661E-01    rms(broyden)= 0.22625E-01
  rms(prec ) = 0.23743E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=  13.2650
142.9537 94.1648 58.8949 38.3640 29.0190 20.9460 12.6975  3.4835  3.2154  3.2154
  2.6122  2.6122  2.4095  2.0147  1.8999  1.5144  1.5144  1.1412  1.1412  1.1145
  1.1145  1.0737  0.9522  0.9522  0.9895  0.9895  0.9447  0.9447  0.9165  0.9165
  0.9631  1.0294  1.0294

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.64528598
  Ewald energy   TEWEN  =     26847.11065641
  -1/2 Hartree   DENC   =    -44696.00364341
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       540.49052176
  PAW double counting   =     18818.87321670   -20041.74809516
  entropy T*S    EENTRO =         0.00475366
  eigenvalues    EBANDS =      -963.17470786
  atomic energy  EATOM  =     19397.57885736
  ---------------------------------------------------
  free energy    TOTEN  =       -68.22315456 eV

  energy without entropy =      -68.22790823  energy(sigma->0) =      -68.22473912


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




----------------------------------------- Iteration    1(  51)  ---------------------------------------


    POTLOK:  cpu time********: real time    0.54
    SETDIJ:  cpu time********: real time    0.10
    EDDIAG:  cpu time********: real time    0.51
  RMM-DIIS:  cpu time********: real time    0.51
    ORTHCH:  cpu time********: real time    0.02
       DOS:  cpu time********: real time    0.00
    CHARGE:  cpu time   -0.86: real time    0.14
    MIXING:  cpu time********: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    0.99: real time    1.86

 eigenvalue-minimisations  :   330
 total energy-change (2. order) :-0.8487109E-03  (-0.1642156E-04)
 number of electron     179.9999998 magnetization      16.9299775
 augmentation part      112.3349655 magnetization      13.6929890

 Broyden mixing:
  rms(total) = 0.20242E-01    rms(broyden)= 0.20204E-01
  rms(prec ) = 0.21110E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=  13.2630
146.1603 93.8912 61.9194 41.4051 29.7894 23.0641 12.6953  3.4449  3.3016  3.3016
  2.7071  2.6165  2.4865  1.9455  1.9455  1.5358  1.5358  1.1658  1.1658  1.1361
  1.1361  1.1148  1.1148  1.0926  0.9521  0.9521  0.9912  0.9912  0.9451  0.9451
  0.9167  0.9167  0.9645  0.6950

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.64528598
  Ewald energy   TEWEN  =     26847.11065641
  -1/2 Hartree   DENC   =    -44696.04626304
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       540.49228505
  PAW double counting   =     18819.23275610   -20042.17105364
  entropy T*S    EENTRO =         0.00511350
  eigenvalues    EBANDS =      -963.07164099
  atomic energy  EATOM  =     19397.57885736
  ---------------------------------------------------
  free energy    TOTEN  =       -68.22400327 eV

  energy without entropy =      -68.22911677  energy(sigma->0) =      -68.22570777


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




----------------------------------------- Iteration    1(  52)  ---------------------------------------


    POTLOK:  cpu time********: real time    0.54
    SETDIJ:  cpu time********: real time    0.10
    EDDIAG:  cpu time********: real time    0.51
  RMM-DIIS:  cpu time********: real time    0.51
    ORTHCH:  cpu time********: real time    0.02
       DOS:  cpu time********: real time    0.00
    CHARGE:  cpu time   -0.86: real time    0.14
    MIXING:  cpu time********: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    0.90: real time    1.86

 eigenvalue-minimisations  :   335
 total energy-change (2. order) :-0.2678128E-03  (-0.1249901E-04)
 number of electron     179.9999998 magnetization      16.9306635
 augmentation part      112.3351352 magnetization      13.6901378

 Broyden mixing:
  rms(total) = 0.18379E-01    rms(broyden)= 0.18355E-01
  rms(prec ) = 0.19015E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=  12.9120
146.4553 93.8397 62.2847 41.3329 29.7453 23.1766 12.6953  3.4350  3.3043  3.3043
  2.7030  2.5767  2.5221  1.9492  1.9492  1.5400  1.5400  1.1847  1.1847  1.1386
  1.1386  1.1169  1.1169  1.0866  0.9521  0.9521  0.9917  0.9917  0.9451  0.9451
  0.9167  0.9167  0.9648  0.5114  0.5114

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.64528598
  Ewald energy   TEWEN  =     26847.11065641
  -1/2 Hartree   DENC   =    -44696.21374319
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       540.49218125
  PAW double counting   =     18819.00806681   -20041.94186479
  entropy T*S    EENTRO =         0.00535750
  eigenvalues    EBANDS =      -962.90906842
  atomic energy  EATOM  =     19397.57885736
  ---------------------------------------------------
  free energy    TOTEN  =       -68.22427109 eV

  energy without entropy =      -68.22962859  energy(sigma->0) =      -68.22605692


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




----------------------------------------- Iteration    1(  53)  ---------------------------------------


    POTLOK:  cpu time********: real time    0.54
    SETDIJ:  cpu time********: real time    0.10
    EDDIAG:  cpu time********: real time    0.51
  RMM-DIIS:  cpu time********: real time    0.51
    ORTHCH:  cpu time********: real time    0.02
       DOS:  cpu time********: real time    0.00
    CHARGE:  cpu time   -0.86: real time    0.14
    MIXING:  cpu time********: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    1.86: real time    1.86

 eigenvalue-minimisations  :   300
 total energy-change (2. order) : 0.7721094E-03  (-0.1986099E-05)
 number of electron     179.9999998 magnetization      16.9309731
 augmentation part      112.3337142 magnetization      13.6900045

 Broyden mixing:
  rms(total) = 0.18391E-01    rms(broyden)= 0.18388E-01
  rms(prec ) = 0.19043E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=  12.5797
145.6899 94.6121 62.2051 41.2998 29.8983 22.8083 12.6958  3.4229  3.3185  3.3185
  2.7187  2.5281  2.5281  1.9529  1.9529  0.8357  0.8357  1.5476  1.5476  1.1544
  1.1544  1.1357  1.1357  1.1378  1.0930  1.0930  0.9521  0.9521  0.9919  0.9919
  0.9451  0.9451  0.9635  0.9167  0.9167  0.6731

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.64528598
  Ewald energy   TEWEN  =     26847.11065641
  -1/2 Hartree   DENC   =    -44696.20073303
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       540.49333415
  PAW double counting   =     18819.01400822   -20041.95221065
  entropy T*S    EENTRO =         0.00539479
  eigenvalues    EBANDS =      -962.91809220
  atomic energy  EATOM  =     19397.57885736
  ---------------------------------------------------
  free energy    TOTEN  =       -68.22349898 eV

  energy without entropy =      -68.22889377  energy(sigma->0) =      -68.22529724


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




----------------------------------------- Iteration    1(  54)  ---------------------------------------


    POTLOK:  cpu time********: real time    0.54
    SETDIJ:  cpu time********: real time    0.10
    EDDIAG:  cpu time********: real time    0.51
  RMM-DIIS:  cpu time********: real time    0.51
    ORTHCH:  cpu time********: real time    0.02
       DOS:  cpu time********: real time    0.00
    CHARGE:  cpu time   -0.86: real time    0.14
    MIXING:  cpu time********: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    5.30: real time    1.87

 eigenvalue-minimisations  :   298
 total energy-change (2. order) : 0.3367491E-03  (-0.1112766E-05)
 number of electron     179.9999998 magnetization      16.9288647
 augmentation part      112.3366877 magnetization      13.6884385

 Broyden mixing:
  rms(total) = 0.18456E-01    rms(broyden)= 0.18456E-01
  rms(prec ) = 0.19134E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=  12.7149
141.8771 97.8754 65.4638 41.4263 30.3272 24.5017 12.6952 11.8570  3.4269  3.2609
  3.2609  2.7506  2.7506  2.4258  1.9452  1.9452  1.6071  1.6071  1.3527  1.3527
  1.1543  1.1543  1.1167  1.1167  1.0404  0.9163  0.9163  0.9611  0.9921  0.9921
  0.9443  0.9443  0.9524  0.9524  0.9778  0.9778  0.6311

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.64528598
  Ewald energy   TEWEN  =     26847.11065641
  -1/2 Hartree   DENC   =    -44696.20903702
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       540.49154157
  PAW double counting   =     18818.66389849   -20041.57438656
  entropy T*S    EENTRO =         0.00539663
  eigenvalues    EBANDS =      -962.93537509
  atomic energy  EATOM  =     19397.57885736
  ---------------------------------------------------
  free energy    TOTEN  =       -68.22316223 eV

  energy without entropy =      -68.22855885  energy(sigma->0) =      -68.22496110


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




----------------------------------------- Iteration    1(  55)  ---------------------------------------


    POTLOK:  cpu time********: real time    0.53
    SETDIJ:  cpu time********: real time    0.10
    EDDIAG:  cpu time********: real time    0.51
  RMM-DIIS:  cpu time********: real time    0.51
    ORTHCH:  cpu time********: real time    0.02
       DOS:  cpu time********: real time    0.00
    CHARGE:  cpu time   -0.86: real time    0.14
    MIXING:  cpu time********: real time    0.03
    --------------------------------------------
      LOOP:  cpu time    1.87: real time    1.87

 eigenvalue-minimisations  :   306
 total energy-change (2. order) : 0.7522695E-03  (-0.7980996E-05)
 number of electron     179.9999998 magnetization      16.9560924
 augmentation part      112.3476632 magnetization      13.7191434

 Broyden mixing:
  rms(total) = 0.19280E-01    rms(broyden)= 0.19277E-01
  rms(prec ) = 0.19999E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=  12.6997
141.2626102.4629 69.4647 43.4183 30.9143 25.9380 12.6990  6.0852  6.0852  3.6329
  3.2986  3.2986  2.7639  2.6577  2.4556  1.9284  1.9284  1.5191  1.5191  1.2052
  1.2052  1.2103  1.2103  1.1190  1.1190  1.0530  0.9521  0.9521  0.9950  0.9950
  0.9172  0.9172  0.9451  0.9445  0.9445  0.9675  0.9675  0.6354

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.64528598
  Ewald energy   TEWEN  =     26847.11065641
  -1/2 Hartree   DENC   =    -44696.23885556
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       540.48325074
  PAW double counting   =     18817.37427387   -20040.17463501
  entropy T*S    EENTRO =         0.00532516
  eigenvalues    EBANDS =      -963.00656890
  atomic energy  EATOM  =     19397.57885736
  ---------------------------------------------------
  free energy    TOTEN  =       -68.22240996 eV

  energy without entropy =      -68.22773512  energy(sigma->0) =      -68.22418501


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




----------------------------------------- Iteration    1(  56)  ---------------------------------------


    POTLOK:  cpu time********: real time    0.54
    SETDIJ:  cpu time********: real time    0.10
    EDDIAG:  cpu time********: real time    0.51
  RMM-DIIS:  cpu time********: real time    0.54
    ORTHCH:  cpu time********: real time    0.02
       DOS:  cpu time********: real time    0.00
    CHARGE:  cpu time   -0.86: real time    0.14
    MIXING:  cpu time********: real time    0.04
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    1.90

 eigenvalue-minimisations  :   344
 total energy-change (2. order) :-0.3372247E-02  (-0.1971179E-04)
 number of electron     179.9999998 magnetization      16.9775650
 augmentation part      112.3482758 magnetization      13.7343233

 Broyden mixing:
  rms(total) = 0.15875E-01    rms(broyden)= 0.15826E-01
  rms(prec ) = 0.16336E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=  13.2249
142.0979102.7055 79.3544 45.5993 30.4471 28.4632 25.7332 12.6923  3.9137  3.4438
  3.1741  3.1741  2.7040  2.7040  2.4185  1.9237  1.9237  1.5855  1.4210  1.3352
  1.3352  1.1450  1.1450  1.0994  1.0994  1.0431  1.0431  0.9522  0.9522  1.0542
  0.9452  0.9452  0.9887  0.9887  0.9157  0.9157  0.9619  0.6315  0.7961

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.64528598
  Ewald energy   TEWEN  =     26847.11065641
  -1/2 Hartree   DENC   =    -44696.28980115
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       540.48178419
  PAW double counting   =     18815.30026506   -20038.04455800
  entropy T*S    EENTRO =         0.00570279
  eigenvalues    EBANDS =      -963.01397485
  atomic energy  EATOM  =     19397.57885736
  ---------------------------------------------------
  free energy    TOTEN  =       -68.22578220 eV

  energy without entropy =      -68.23148499  energy(sigma->0) =      -68.22768313


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




----------------------------------------- Iteration    1(  57)  ---------------------------------------


    POTLOK:  cpu time********: real time    0.54
    SETDIJ:  cpu time********: real time    0.10
    EDDIAG:  cpu time********: real time    0.51
  RMM-DIIS:  cpu time********: real time    0.51
    ORTHCH:  cpu time********: real time    0.02
       DOS:  cpu time********: real time    0.00
    CHARGE:  cpu time   -0.86: real time    0.14
    MIXING:  cpu time********: real time    0.04
    --------------------------------------------
      LOOP:  cpu time   -0.94: real time    1.88

 eigenvalue-minimisations  :   330
 total energy-change (2. order) :-0.1375769E-02  (-0.1072616E-04)
 number of electron     179.9999998 magnetization      16.9898019
 augmentation part      112.3422297 magnetization      13.7398810

 Broyden mixing:
  rms(total) = 0.13156E-01    rms(broyden)= 0.13062E-01
  rms(prec ) = 0.13518E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=  13.5595
133.6933110.5829 91.2425 48.8069 39.1696 30.2284 25.2699 12.6932  4.1328  3.5944
  3.2657  3.1575  2.8335  2.6450  2.4466  1.9305  1.9305  1.5646  1.5646  1.3897
  1.3897  1.1312  1.1312  1.2186  1.1175  1.1175  1.1082  0.9521  0.9521  0.9912
  0.9912  1.0078  0.9454  0.9454  0.9552  0.9173  0.9173  0.9060  0.9060  0.6359

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.64528598
  Ewald energy   TEWEN  =     26847.11065641
  -1/2 Hartree   DENC   =    -44696.03441599
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       540.48594088
  PAW double counting   =     18815.25389973   -20038.06625558
  entropy T*S    EENTRO =         0.00599555
  eigenvalues    EBANDS =      -963.20712230
  atomic energy  EATOM  =     19397.57885736
  ---------------------------------------------------
  free energy    TOTEN  =       -68.22715797 eV

  energy without entropy =      -68.23315352  energy(sigma->0) =      -68.22915649


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




----------------------------------------- Iteration    1(  58)  ---------------------------------------


    POTLOK:  cpu time********: real time    0.54
    SETDIJ:  cpu time********: real time    0.10
    EDDIAG:  cpu time********: real time    0.51
  RMM-DIIS:  cpu time********: real time    0.51
    ORTHCH:  cpu time********: real time    0.02
       DOS:  cpu time********: real time    0.00
    CHARGE:  cpu time   -0.86: real time    0.14
    MIXING:  cpu time********: real time    0.04
    --------------------------------------------
      LOOP:  cpu time    1.88: real time    1.88

 eigenvalue-minimisations  :   338
 total energy-change (2. order) :-0.2576689E-03  (-0.7888143E-05)
 number of electron     179.9999998 magnetization      16.9938209
 augmentation part      112.3417788 magnetization      13.7383240

 Broyden mixing:
  rms(total) = 0.12046E-01    rms(broyden)= 0.11991E-01
  rms(prec ) = 0.12399E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=  13.3830
134.0640113.3009 93.6979 48.4792 39.2428 30.2925 25.2926 12.6933  4.3477  3.5620
  3.3138  3.1376  2.8574  2.6367  2.4556  1.9317  1.9317  1.5735  1.5735  1.4301
  1.4301  1.1516  1.1516  1.2256  1.1178  1.1178  1.1034  0.9520  0.9520  1.0247
  0.9893  0.9893  0.9498  0.9174  0.9174  0.9453  0.9453  0.9172  0.9172  0.5372
  0.6380

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.64528598
  Ewald energy   TEWEN  =     26847.11065641
  -1/2 Hartree   DENC   =    -44696.18249997
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       540.48540416
  PAW double counting   =     18815.05171715   -20037.86270032
  entropy T*S    EENTRO =         0.00619922
  eigenvalues    EBANDS =      -963.06033562
  atomic energy  EATOM  =     19397.57885736
  ---------------------------------------------------
  free energy    TOTEN  =       -68.22741564 eV

  energy without entropy =      -68.23361486  energy(sigma->0) =      -68.22948205


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




----------------------------------------- Iteration    1(  59)  ---------------------------------------


    POTLOK:  cpu time********: real time    0.54
    SETDIJ:  cpu time********: real time    0.10
    EDDIAG:  cpu time********: real time    0.51
  RMM-DIIS:  cpu time********: real time    0.51
    ORTHCH:  cpu time********: real time    0.02
       DOS:  cpu time********: real time    0.00
    CHARGE:  cpu time   -0.86: real time    0.14
    MIXING:  cpu time********: real time    0.04
    --------------------------------------------
      LOOP:  cpu time    1.87: real time    1.87

 eigenvalue-minimisations  :   297
 total energy-change (2. order) : 0.3062334E-03  (-0.1974433E-05)
 number of electron     179.9999998 magnetization      16.9952281
 augmentation part      112.3386221 magnetization      13.7378445

 Broyden mixing:
  rms(total) = 0.11469E-01    rms(broyden)= 0.11455E-01
  rms(prec ) = 0.11849E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=  13.1646
131.1766116.0088 94.5321 46.8992 41.3410 30.2014 25.2711 12.6931  5.4181  3.5033
  3.3159  3.1818  2.8229  2.6446  2.4648  1.9392  1.9392  1.7045  1.7045  1.5838
  1.5838  1.2220  1.2220  1.2355  1.1235  1.1235  1.0128  1.0128  1.0616  1.0616
  0.9522  0.9522  0.9893  0.9893  0.9453  0.9453  0.9171  0.9171  0.9586  0.8525
  0.8525  0.6357

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.64528598
  Ewald energy   TEWEN  =     26847.11065641
  -1/2 Hartree   DENC   =    -44696.20106514
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       540.48763314
  PAW double counting   =     18815.11606988   -20037.94488312
  entropy T*S    EENTRO =         0.00629643
  eigenvalues    EBANDS =      -963.02596035
  atomic energy  EATOM  =     19397.57885736
  ---------------------------------------------------
  free energy    TOTEN  =       -68.22710941 eV

  energy without entropy =      -68.23340584  energy(sigma->0) =      -68.22920822


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




----------------------------------------- Iteration    1(  60)  ---------------------------------------


    POTLOK:  cpu time********: real time    0.54
    SETDIJ:  cpu time********: real time    0.10
    EDDIAG:  cpu time********: real time    0.51
  RMM-DIIS:  cpu time********: real time    0.51
    ORTHCH:  cpu time********: real time    0.02
       DOS:  cpu time********: real time    0.00
    CHARGE:  cpu time   -0.86: real time    0.14
    MIXING:  cpu time********: real time    0.04
    --------------------------------------------
      LOOP:  cpu time    5.38: real time    1.87

 eigenvalue-minimisations  :   292
 total energy-change (2. order) : 0.2315639E-03  (-0.1027265E-05)
 number of electron     179.9999998 magnetization      17.0037906
 augmentation part      112.3413652 magnetization      13.7465323

 Broyden mixing:
  rms(total) = 0.11342E-01    rms(broyden)= 0.11340E-01
  rms(prec ) = 0.11733E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=  13.2524
131.7941117.2282 99.4881 48.7696 39.8014 30.5981 25.2699 12.6823 12.3199  3.4418
  3.2966  3.2966  2.8126  2.8126  2.6726  2.4257  2.0185  2.0185  1.9350  1.5644
  1.5644  1.2783  1.2783  1.2417  1.1104  1.1104  1.1231  1.1231  0.9522  0.9522
  1.0494  1.0494  0.9905  0.9905  0.9457  0.9457  0.9529  0.9183  0.9183  0.8968
  0.8968  0.6347  0.6826

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.64528598
  Ewald energy   TEWEN  =     26847.11065641
  -1/2 Hartree   DENC   =    -44696.18618491
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       540.48592048
  PAW double counting   =     18815.07458660   -20037.89232648
  entropy T*S    EENTRO =         0.00631420
  eigenvalues    EBANDS =      -963.04998750
  atomic energy  EATOM  =     19397.57885736
  ---------------------------------------------------
  free energy    TOTEN  =       -68.22687785 eV

  energy without entropy =      -68.23319205  energy(sigma->0) =      -68.22898258


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




----------------------------------------- Iteration    1(  61)  ---------------------------------------


    POTLOK:  cpu time********: real time    0.54
    SETDIJ:  cpu time********: real time    0.10
    EDDIAG:  cpu time********: real time    0.51
  RMM-DIIS:  cpu time********: real time    0.51
    ORTHCH:  cpu time********: real time    0.02
       DOS:  cpu time********: real time    0.00
    CHARGE:  cpu time   -0.86: real time    0.14
    MIXING:  cpu time********: real time    0.05
    --------------------------------------------
      LOOP:  cpu time    2.26: real time    1.87

 eigenvalue-minimisations  :   312
 total energy-change (2. order) :-0.6044365E-03  (-0.3272409E-05)
 number of electron     179.9999998 magnetization      17.0305070
 augmentation part      112.3383040 magnetization      13.7707762

 Broyden mixing:
  rms(total) = 0.99778E-02    rms(broyden)= 0.99619E-02
  rms(prec ) = 0.10294E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=  14.5272
142.0695142.0695 99.4270 56.3810 44.4794 31.9677 31.9677 23.8721 12.6936  3.4447
  3.4169  3.4169  3.0424  3.0424  2.7476  2.4023  2.3233  1.9281  1.9281  1.5805
  1.5805  1.3810  1.3810  1.2643  1.1463  1.1463  1.1135  1.1135  1.0970  0.9522
  0.9522  0.9997  0.9997  0.9453  0.9453  0.9846  0.9846  0.9949  0.9162  0.9162
  0.9595  0.8662  0.6354  0.7196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.64528598
  Ewald energy   TEWEN  =     26847.11065641
  -1/2 Hartree   DENC   =    -44695.93829595
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       540.48859168
  PAW double counting   =     18815.15524489   -20038.01828641
  entropy T*S    EENTRO =         0.00641746
  eigenvalues    EBANDS =      -963.25595370
  atomic energy  EATOM  =     19397.57885736
  ---------------------------------------------------
  free energy    TOTEN  =       -68.22748228 eV

  energy without entropy =      -68.23389974  energy(sigma->0) =      -68.22962143


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




----------------------------------------- Iteration    1(  62)  ---------------------------------------


    POTLOK:  cpu time********: real time    0.54
    SETDIJ:  cpu time********: real time    0.10
    EDDIAG:  cpu time********: real time    0.51
  RMM-DIIS:  cpu time********: real time    0.48
    ORTHCH:  cpu time********: real time    0.02
       DOS:  cpu time********: real time    0.00
    CHARGE:  cpu time   -0.86: real time    0.14
    MIXING:  cpu time********: real time    0.05
    --------------------------------------------
      LOOP:  cpu time   -2.04: real time    1.85

 eigenvalue-minimisations  :   325
 total energy-change (2. order) :-0.1209010E-02  (-0.1442126E-04)
 number of electron     179.9999998 magnetization      17.0482806
 augmentation part      112.3359225 magnetization      13.7762245

 Broyden mixing:
  rms(total) = 0.82784E-02    rms(broyden)= 0.80818E-02
  rms(prec ) = 0.84162E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=  16.6346
154.6738154.6738 99.0839 54.6374 46.7814 36.4441 32.2563 24.9531 10.9930  3.6039
  3.6039  3.3878  3.0214  3.0214  2.8172  2.5204  2.4203  1.9242  1.9242  1.5230
  1.5230  1.5433  1.3282  1.3282  0.6245  0.7339  1.1139  1.1139  1.1368  1.1368
  0.9689  0.9689  1.0228  1.0228  0.8828  0.8828  0.9351  0.9351  0.9776  0.9399

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.64528598
  Ewald energy   TEWEN  =     26847.11065641
  -1/2 Hartree   DENC   =    -44695.88235476
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       540.48852319
  PAW double counting   =     18814.64375936   -20037.51855760
  entropy T*S    EENTRO =         0.00674923
  eigenvalues    EBANDS =      -963.30161046
  atomic energy  EATOM  =     19397.57885736
  ---------------------------------------------------
  free energy    TOTEN  =       -68.22869129 eV

  energy without entropy =      -68.23544053  energy(sigma->0) =      -68.23094104


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




----------------------------------------- Iteration    1(  63)  ---------------------------------------


    POTLOK:  cpu time********: real time    0.54
    SETDIJ:  cpu time********: real time    0.10
    EDDIAG:  cpu time********: real time    0.51
  RMM-DIIS:  cpu time********: real time    0.51
    ORTHCH:  cpu time********: real time    0.02
       DOS:  cpu time********: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    5.21: real time    1.70

 eigenvalue-minimisations  :   318
 total energy-change (2. order) : 0.5969621E-05  (-0.9826561E-05)
 number of electron     179.9999998 magnetization      17.0482806
 augmentation part      112.3359225 magnetization      13.7762245

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.64528598
  Ewald energy   TEWEN  =     26847.11065641
  -1/2 Hartree   DENC   =    -44695.49129845
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       540.49311759
  PAW double counting   =     18813.73137136   -20036.62587600
  entropy T*S    EENTRO =         0.00701681
  eigenvalues    EBANDS =      -963.67781639
  atomic energy  EATOM  =     19397.57885736
  ---------------------------------------------------
  free energy    TOTEN  =       -68.22868532 eV

  energy without entropy =      -68.23570214  energy(sigma->0) =      -68.23102426


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




 average (electrostatic) potential at core
  the test charge radii are     0.9791
  (the norm of the test charge is              1.0000)
       1 -95.3378       2 -94.7871       3 -94.9297       4 -94.3007       5 -94.7988
       6 -94.7847       7 -94.8058       8 -94.6892       9 -94.8208      10 -94.5214
      11 -94.8288      12 -94.6463      13 -94.3990      14 -94.8998      15 -94.7465
      16 -94.6538      17 -94.3399      18 -94.7422



 E-fermi :  -3.7404     XC(G=0):  -1.0024     alpha+bet : -0.5589


 spin component 1

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation
      1      -9.9948      1.00000
      2      -8.2511      1.00000
      3      -8.0810      1.00000
      4      -8.0070      1.00000
      5      -7.6086      1.00000
      6      -7.4780      1.00000
      7      -7.4378      1.00000
      8      -7.3618      1.00000
      9      -7.3482      1.00000
     10      -7.2156      1.00000
     11      -6.9784      1.00000
     12      -6.9588      1.00000
     13      -6.9092      1.00000
     14      -6.8143      1.00000
     15      -6.7339      1.00000
     16      -6.6675      1.00000
     17      -6.6051      1.00000
     18      -6.5489      1.00000
     19      -6.5218      1.00000
     20      -6.4925      1.00000
     21      -6.4727      1.00000
     22      -6.4446      1.00000
     23      -6.4031      1.00000
     24      -6.3627      1.00000
     25      -6.3080      1.00000
     26      -6.2712      1.00000
     27      -6.1581      1.00000
     28      -6.1391      1.00000
     29      -6.1275      1.00000
     30      -6.0583      1.00000
     31      -6.0327      1.00000
     32      -5.9886      1.00000
     33      -5.9271      1.00000
     34      -5.8400      1.00000
     35      -5.8070      1.00000
     36      -5.7698      1.00000
     37      -5.7333      1.00000
     38      -5.6959      1.00000
     39      -5.6184      1.00000
     40      -5.5918      1.00000
     41      -5.5463      1.00000
     42      -5.5297      1.00000
     43      -5.4517      1.00000
     44      -5.4494      1.00000
     45      -5.4349      1.00000
     46      -5.4081      1.00000
     47      -5.3552      1.00000
     48      -5.3372      1.00000
     49      -5.2884      1.00000
     50      -5.2829      1.00000
     51      -5.2488      1.00000
     52      -5.2253      1.00000
     53      -5.1791      1.00000
     54      -5.1705      1.00000
     55      -5.1459      1.00000
     56      -5.1122      1.00000
     57      -5.0959      1.00000
     58      -5.0495      1.00000
     59      -5.0330      1.00000
     60      -5.0250      1.00000
     61      -5.0074      1.00000
     62      -4.9682      1.00000
     63      -4.9522      1.00000
     64      -4.9367      1.00000
     65      -4.9174      1.00000
     66      -4.8974      1.00000
     67      -4.8896      1.00000
     68      -4.8697      1.00000
     69      -4.8495      1.00000
     70      -4.8250      1.00000
     71      -4.8052      1.00000
     72      -4.7964      1.00000
     73      -4.7776      1.00000
     74      -4.7593      1.00000
     75      -4.7400      1.00000
     76      -4.7293      1.00000
     77      -4.7112      1.00000
     78      -4.6915      1.00000
     79      -4.6772      1.00000
     80      -4.6652      1.00000
     81      -4.6559      1.00000
     82      -4.6352      1.00000
     83      -4.6331      1.00000
     84      -4.6205      1.00000
     85      -4.6176      1.00000
     86      -4.6038      1.00000
     87      -4.5891      1.00000
     88      -4.5757      1.00000
     89      -4.5576      1.00000
     90      -4.5530      1.00000
     91      -4.5393      1.00000
     92      -4.5342      1.00000
     93      -4.4643      1.00000
     94      -4.4038      1.00000
     95      -4.3481      1.00000
     96      -4.2109      1.00000
     97      -4.0350      1.00013
     98      -3.8509      1.03289
     99      -3.7404      0.50014
    100      -3.5155     -0.00330
    101      -2.5663     -0.00000
    102      -2.3729     -0.00000
    103      -2.2758     -0.00000
    104      -2.1399     -0.00000
    105      -1.9947     -0.00000
    106      -1.8584     -0.00000
    107      -1.7763     -0.00000
    108      -1.6401     -0.00000
    109      -1.6168     -0.00000
    110      -1.5558     -0.00000
    111      -0.7974      0.00000
    112      -0.4849      0.00000
    113      -0.2772      0.00000
    114      -0.2562      0.00000
    115      -0.0600      0.00000
    116       0.1421      0.00000
    117       0.2162      0.00000
    118       0.3088      0.00000
    119       0.4043      0.00000
    120       0.4349      0.00000
    121       0.5286      0.00000
    122       0.6163      0.00000
    123       0.6790      0.00000
    124       0.7261      0.00000
    125       0.7660      0.00000
    126       0.7905      0.00000
    127       0.8712      0.00000
    128       0.8907      0.00000

 spin component 2

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation
      1      -9.9837      1.00000
      2      -8.1267      1.00000
      3      -7.9704      1.00000
      4      -7.8725      1.00000
      5      -7.0193      1.00000
      6      -6.9917      1.00000
      7      -6.8239      1.00000
      8      -6.7660      1.00000
      9      -6.7387      1.00000
     10      -6.6652      1.00000
     11      -6.1255      1.00000
     12      -6.1152      1.00000
     13      -6.0892      1.00000
     14      -6.0162      1.00000
     15      -5.9460      1.00000
     16      -5.8787      1.00000
     17      -5.8379      1.00000
     18      -5.8123      1.00000
     19      -5.7293      1.00000
     20      -5.7007      1.00000
     21      -5.6811      1.00000
     22      -5.6530      1.00000
     23      -5.6393      1.00000
     24      -5.5554      1.00000
     25      -5.5017      1.00000
     26      -5.4392      1.00000
     27      -5.3940      1.00000
     28      -5.3386      1.00000
     29      -5.2692      1.00000
     30      -5.2445      1.00000
     31      -5.1964      1.00000
     32      -5.1578      1.00000
     33      -5.1203      1.00000
     34      -5.0094      1.00000
     35      -4.9737      1.00000
     36      -4.9566      1.00000
     37      -4.9193      1.00000
     38      -4.8900      1.00000
     39      -4.8497      1.00000
     40      -4.7586      1.00000
     41      -4.7141      1.00000
     42      -4.6799      1.00000
     43      -4.6611      1.00000
     44      -4.6218      1.00000
     45      -4.6134      1.00000
     46      -4.5878      1.00000
     47      -4.5770      1.00000
     48      -4.5258      1.00000
     49      -4.4740      1.00000
     50      -4.4626      1.00000
     51      -4.4366      1.00000
     52      -4.4191      1.00000
     53      -4.3858      1.00000
     54      -4.3468      1.00000
     55      -4.3331      1.00000
     56      -4.3074      1.00000
     57      -4.2764      1.00000
     58      -4.2550      1.00000
     59      -4.2124      1.00000
     60      -4.1799      1.00000
     61      -4.1698      1.00000
     62      -4.1451      1.00000
     63      -4.1015      1.00000
     64      -4.0897      1.00000
     65      -4.0796      1.00001
     66      -4.0672      1.00002
     67      -4.0288      1.00018
     68      -4.0120      1.00042
     69      -3.9772      1.00205
     70      -3.9744      1.00229
     71      -3.9507      1.00565
     72      -3.9294      1.01122
     73      -3.9023      1.02218
     74      -3.8872      1.02905
     75      -3.8810      1.03156
     76      -3.8490      1.03190
     77      -3.8357      1.01961
     78      -3.8163      0.97884
     79      -3.8129      0.96826
     80      -3.7948      0.89331
     81      -3.7575      0.64221
     82      -3.7478      0.56231
     83      -3.7208      0.33798
     84      -3.6762      0.06211
     85      -3.6487     -0.01429
     86      -3.6343     -0.03035
     87      -3.6249     -0.03464
     88      -3.5813     -0.02348
     89      -3.5709     -0.01875
     90      -3.5307     -0.00577
     91      -3.5139     -0.00310
     92      -3.4729     -0.00051
     93      -3.4413     -0.00010
     94      -3.4154     -0.00002
     95      -3.3996     -0.00001
     96      -3.3508     -0.00000
     97      -3.3128     -0.00000
     98      -3.2034     -0.00000
     99      -3.1624     -0.00000
    100      -3.0319     -0.00000
    101      -2.1460     -0.00000
    102      -1.9886     -0.00000
    103      -1.9055     -0.00000
    104      -1.8029     -0.00000
    105      -1.7019     -0.00000
    106      -1.5737     -0.00000
    107      -1.4524     -0.00000
    108      -1.4098     -0.00000
    109      -1.3362     -0.00000
    110      -1.2488     -0.00000
    111      -0.5450      0.00000
    112      -0.2502      0.00000
    113      -0.0342      0.00000
    114      -0.0026      0.00000
    115       0.1900      0.00000
    116       0.3717      0.00000
    117       0.4003      0.00000
    118       0.4428      0.00000
    119       0.5926      0.00000
    120       0.6227      0.00000
    121       0.6748      0.00000
    122       0.7709      0.00000
    123       0.8323      0.00000
    124       0.8430      0.00000
    125       0.8492      0.00000
    126       0.8919      0.00000
    127       0.9462      0.00000
    128       1.0519      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
-10.312   0.009   0.004  -0.014   0.024 -10.579   0.009   0.004
  0.009 -10.112  -0.016  -0.004  -0.012   0.009 -10.387  -0.015
  0.004  -0.016 -10.383   0.008   0.003   0.004  -0.015 -10.647
 -0.014  -0.004   0.008 -10.313  -0.046  -0.013  -0.004   0.008
  0.024  -0.012   0.003  -0.046 -10.274   0.023  -0.012   0.003
-10.579   0.009   0.004  -0.013   0.023 -10.791   0.008   0.003
  0.009 -10.387  -0.015  -0.004  -0.012   0.008 -10.608  -0.014
  0.004  -0.015 -10.647   0.008   0.003   0.003  -0.014 -10.856
 -0.013  -0.004   0.008 -10.579  -0.044  -0.013  -0.004   0.008
  0.023  -0.012   0.003  -0.044 -10.542   0.022  -0.011   0.002
  0.000   0.001  -0.000   0.004   0.013   0.000   0.001   0.000
  0.000   0.002  -0.000   0.006   0.023   0.000   0.002   0.000
 -0.004   0.001  -0.000  -0.000  -0.001  -0.004   0.001  -0.000
 -0.000   0.001   0.004  -0.002   0.000  -0.000   0.001   0.004
  0.001  -0.000   0.003   0.001  -0.003   0.001  -0.000   0.003
 -0.005   0.001  -0.001  -0.000  -0.001  -0.005   0.001  -0.001
 -0.000   0.002   0.005  -0.002   0.000  -0.000   0.002   0.005
  0.002  -0.000   0.004   0.002  -0.004   0.002  -0.000   0.004
 pseudopotential strength for first ion, spin component: 2
 -9.358  -0.022   0.002   0.001  -0.008  -9.670  -0.021   0.002
 -0.022  -9.413   0.001  -0.003   0.014  -0.021  -9.723   0.001
  0.002   0.001  -9.333  -0.012   0.032   0.002   0.001  -9.646
  0.001  -0.003  -0.012  -9.393   0.000   0.001  -0.003  -0.012
 -0.008   0.014   0.032   0.000  -9.396  -0.008   0.013   0.031
 -9.670  -0.021   0.002   0.001  -0.008  -9.925  -0.020   0.002
 -0.021  -9.723   0.001  -0.003   0.013  -0.020  -9.976   0.001
  0.002   0.001  -9.646  -0.012   0.031   0.002   0.001  -9.902
  0.001  -0.003  -0.012  -9.703   0.000   0.001  -0.003  -0.011
 -0.008   0.013   0.031   0.000  -9.706  -0.008   0.013   0.029
  0.001   0.002  -0.003   0.003   0.001   0.000   0.002  -0.002
  0.001   0.003  -0.005   0.005   0.002   0.001   0.003  -0.005
 -0.002   0.001  -0.000  -0.000  -0.001  -0.002   0.001  -0.000
 -0.000   0.001   0.002  -0.003   0.000  -0.000   0.001   0.002
  0.001  -0.000   0.000   0.001  -0.002   0.001  -0.000   0.001
 -0.002   0.001  -0.001  -0.000  -0.001  -0.002   0.001  -0.001
 -0.000   0.001   0.001  -0.004   0.000  -0.000   0.001   0.002
  0.001  -0.000   0.000   0.001  -0.002   0.001  -0.000   0.000
 total augmentation occupancy for first ion, spin component: 1
  3.200   0.101   0.014  -0.065   0.153  -1.398  -0.058  -0.020   0.050  -0.068   0.045   0.007  -0.012  -0.005  -0.002   0.002
  0.101   4.251  -0.134   0.003  -0.077  -0.061  -2.034   0.082  -0.016   0.058  -0.014  -0.003  -0.003  -0.037   0.006   0.002
  0.014  -0.134   2.874   0.080  -0.201  -0.021   0.082  -1.398  -0.026   0.081  -0.098   0.018  -0.010  -0.038  -0.052   0.001
 -0.065   0.003   0.080   3.580  -0.273   0.050  -0.015  -0.029  -1.757   0.152  -0.019  -0.005  -0.008  -0.072  -0.014   0.001
  0.153  -0.077  -0.201  -0.273   3.187  -0.068   0.057   0.084   0.153  -1.411  -0.038  -0.006   0.008   0.008   0.028   0.001
 -1.398  -0.061  -0.021   0.050  -0.068   1.305   0.037   0.025  -0.046   0.011  -0.025  -0.004  -0.001  -0.002   0.010  -0.001
 -0.058  -2.034   0.082  -0.015   0.057   0.037   1.714  -0.046   0.027  -0.052   0.020   0.002  -0.006   0.047  -0.008  -0.001
 -0.020   0.082  -1.398  -0.029   0.084   0.025  -0.046   1.569  -0.012  -0.001   0.149  -0.021   0.012   0.057   0.064  -0.001
  0.050  -0.016  -0.026  -1.757   0.153  -0.046   0.027  -0.012   1.674  -0.072   0.025   0.004   0.001   0.075   0.007  -0.000
 -0.068   0.058   0.081   0.152  -1.411   0.011  -0.052  -0.001  -0.072   1.362   0.033   0.004  -0.010  -0.001  -0.035  -0.000
  0.045  -0.014  -0.098  -0.019  -0.038  -0.025   0.020   0.149   0.025   0.033   2.052  -0.269   0.024   0.014  -0.011  -0.003
  0.007  -0.003   0.018  -0.005  -0.006  -0.004   0.002  -0.021   0.004   0.004  -0.269   0.042  -0.003  -0.001  -0.001   0.000
 -0.012  -0.003  -0.010  -0.008   0.008  -0.001  -0.006   0.012   0.001  -0.010   0.024  -0.003   0.251   0.003   0.000  -0.027
 -0.005  -0.037  -0.038  -0.072   0.008  -0.002   0.047   0.057   0.075  -0.001   0.014  -0.001   0.003   0.288   0.002   0.000
 -0.002   0.006  -0.052  -0.014   0.028   0.010  -0.008   0.064   0.007  -0.035  -0.011  -0.001   0.000   0.002   0.258   0.000
  0.002   0.002   0.001   0.001   0.001  -0.001  -0.001  -0.001  -0.000  -0.000  -0.003   0.000  -0.027   0.000   0.000   0.003
  0.001   0.002   0.003   0.004  -0.001  -0.000  -0.004  -0.003  -0.006   0.000  -0.001   0.000   0.000  -0.029   0.000  -0.000
  0.002   0.000   0.002   0.002  -0.001  -0.003  -0.000  -0.004  -0.001   0.003  -0.000   0.000   0.000   0.000  -0.027  -0.000
 total augmentation occupancy for first ion, spin component: 2
  1.633  -0.118  -0.003   0.038  -0.105  -0.872   0.064  -0.001  -0.016   0.053   0.040   0.010   0.014   0.001   0.003   0.000
 -0.118   0.681   0.049   0.023   0.104   0.068  -0.348  -0.022  -0.017  -0.063   0.016   0.003  -0.002   0.001  -0.005   0.000
 -0.003   0.049   2.188  -0.088   0.028  -0.001  -0.024  -1.215   0.050   0.005   0.011   0.002  -0.003  -0.023  -0.029   0.000
  0.038   0.023  -0.088   1.631   0.190  -0.016  -0.017   0.051  -0.894  -0.109  -0.011  -0.003  -0.001  -0.022   0.002  -0.000
 -0.105   0.104   0.028   0.190   1.345   0.052  -0.060   0.004  -0.107  -0.708  -0.031  -0.005   0.003  -0.003   0.011   0.000
 -0.872   0.068  -0.001  -0.016   0.052   0.370  -0.036   0.003   0.005  -0.022  -0.030  -0.005  -0.006   0.001  -0.004   0.000
  0.064  -0.348  -0.024  -0.017  -0.060  -0.036   0.096   0.008   0.011   0.036  -0.012  -0.001   0.002  -0.002   0.004  -0.000
 -0.001  -0.022  -1.215   0.051   0.004   0.003   0.008   0.561  -0.026  -0.019  -0.019  -0.001   0.002   0.012   0.018  -0.000
 -0.016  -0.017   0.050  -0.894  -0.107   0.005   0.011  -0.026   0.393   0.057   0.005   0.002   0.003   0.015  -0.000   0.000
  0.053  -0.063   0.005  -0.109  -0.708  -0.022   0.036  -0.019   0.057   0.275   0.021   0.003  -0.001   0.001  -0.006  -0.000
  0.040   0.016   0.011  -0.011  -0.031  -0.030  -0.012  -0.019   0.005   0.021  -0.193   0.057  -0.005  -0.000   0.004   0.000
  0.010   0.003   0.002  -0.003  -0.005  -0.005  -0.001  -0.001   0.002   0.003   0.057  -0.011   0.000   0.000   0.000  -0.000
  0.014  -0.002  -0.003  -0.001   0.003  -0.006   0.002   0.002   0.003  -0.001  -0.005   0.000  -0.021  -0.001  -0.001   0.003
  0.001   0.001  -0.023  -0.022  -0.003   0.001  -0.002   0.012   0.015   0.001  -0.000   0.000  -0.001  -0.023  -0.000   0.000
  0.003  -0.005  -0.029   0.002   0.011  -0.004   0.004   0.018  -0.000  -0.006   0.004   0.000  -0.001  -0.000  -0.020   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   0.003   0.000   0.000  -0.000
 -0.000  -0.000   0.002  -0.001   0.000   0.000   0.000  -0.001   0.001  -0.000  -0.000  -0.000   0.000   0.003  -0.000   0.000
 -0.000   0.000  -0.001   0.000   0.001   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.003  -0.000


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


    CHARGE:  cpu time********: real time    0.14
    FORLOC:  cpu time********: real time    0.02
    FORNL :  cpu time********: real time    0.33
    STRESS:  cpu time********: real time    1.01
    FORCOR:  cpu time********: real time    0.54
    FORHAR:  cpu time********: real time    0.06
    MIXING:  cpu time********: real time    0.04

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    28.64529    28.64529    28.64529
  Ewald    8053.68026  9091.10662  9702.30565   715.92628   444.10570  -168.09177
  Hartree 14041.51126 15044.19250 15611.75339   626.54631   428.45428  -176.97205
  E(xc)    -982.13636  -982.16606  -982.00025     0.16425     0.12877     0.01503
  Local  -25509.33748-27562.06670-28738.56309 -1340.32608  -875.82819   349.35023
  n-local  -201.40426  -200.16809  -199.21997     2.75444    -2.61235     0.60890
  augment  3176.94062  3183.79973  3181.35567    -2.28441     1.97255    -2.41013
  Kinetic  1376.63966  1380.13486  1379.50936    -0.97892     0.39315    -1.18676
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.46102   -16.52186   -16.21395     1.80188    -3.38609     1.31345
  in kB      -4.29429    -4.58894    -4.50342     0.50047    -0.94049     0.36481
  external pressure =       -4.46 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      300.00
  volume of cell :     5768.42
      direct lattice vectors                 reciprocal lattice vectors
    17.934350000  0.000000000  0.000000000     0.055758921  0.000000000  0.000000000
     0.000000000 17.934350000  0.000000000     0.000000000  0.055758921  0.000000000
     0.000000000  0.000000000 17.934350000     0.000000000  0.000000000  0.055758921

  length of vectors
    17.934350000 17.934350000 17.934350000     0.055758921  0.055758921  0.055758921


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.127E+02 0.711E+02 0.131E+02   0.127E+02 -.712E+02 -.136E+02   0.952E-01 -.131E+00 0.193E-01   -.274E-01 0.538E-01 0.208E-01
   0.635E+03 0.105E+04 0.584E+02   -.633E+03 -.105E+04 -.590E+02   -.253E+01 -.278E+01 0.906E+00   -.326E-01 -.142E-01 0.655E-02
   -.202E+03 0.645E+02 0.120E+04   0.199E+03 -.642E+02 -.120E+04   0.167E+00 -.864E+00 -.181E+01   0.260E-02 0.222E-01 -.376E-01
   0.374E+03 0.671E+03 0.883E+03   -.370E+03 -.666E+03 -.874E+03   -.301E+01 -.412E+01 -.713E+01   -.135E-01 -.622E-02 -.395E-01
   0.111E+04 0.994E+02 0.531E+03   -.110E+04 -.988E+02 -.528E+03   -.324E+01 -.183E+01 -.197E+01   -.746E-01 0.485E-01 0.378E-02
   -.603E+03 0.103E+04 0.482E+03   0.600E+03 -.103E+04 -.480E+03   0.286E+01 -.353E+01 -.248E+01   0.454E-01 -.519E-01 -.120E-01
   -.114E+04 0.133E+03 0.607E+03   0.114E+04 -.131E+03 -.603E+03   0.436E+01 -.136E+01 -.143E+01   0.477E-01 0.203E-01 -.176E-01
   0.754E+03 -.986E+03 -.163E+02   -.751E+03 0.981E+03 0.164E+02   -.195E+01 0.415E+01 0.952E-01   -.723E-01 0.607E-02 0.315E-01
   -.316E+03 -.103E+04 0.577E+03   0.315E+03 0.103E+04 -.575E+03   -.107E+00 0.274E+01 -.198E+01   0.494E-02 0.156E-01 -.150E-02
   0.481E+03 -.707E+03 0.964E+03   -.476E+03 0.702E+03 -.957E+03   -.328E+01 0.470E+01 -.637E+01   -.590E-01 0.362E-02 -.101E-01
   0.116E+04 0.766E+02 -.461E+03   -.116E+04 -.750E+02 0.459E+03   -.368E+01 -.482E+00 0.105E+01   -.553E-01 0.581E-01 0.426E-01
   -.112E+04 0.107E+03 -.608E+03   0.112E+04 -.106E+03 0.606E+03   0.485E+01 -.221E+00 0.124E+01   0.308E-01 0.124E-01 0.329E-01
   -.101E+04 -.701E+03 -.175E+02   0.101E+04 0.695E+03 0.176E+02   0.822E+01 0.482E+01 0.529E-01   0.268E-01 -.227E-02 -.760E-02
   -.138E+03 -.308E+02 -.121E+04   0.137E+03 0.308E+02 0.121E+04   -.256E-01 -.905E-01 0.153E+01   -.348E-01 0.357E-01 0.533E-01
   0.464E+03 0.837E+03 -.910E+03   -.461E+03 -.833E+03 0.905E+03   -.190E+01 -.444E+01 0.454E+01   -.361E-01 0.296E-01 0.590E-01
   -.595E+03 0.990E+03 -.612E+03   0.592E+03 -.984E+03 0.609E+03   0.206E+01 -.467E+01 0.299E+01   0.382E-01 -.327E-01 0.331E-01
   0.515E+03 -.661E+03 -.836E+03   -.509E+03 0.655E+03 0.828E+03   -.422E+01 0.518E+01 0.698E+01   -.436E-01 -.294E-01 0.794E-02
   -.340E+03 -.101E+04 -.646E+03   0.339E+03 0.101E+04 0.643E+03   0.454E+00 0.333E+01 0.249E+01   -.176E-01 0.338E-03 0.376E-01
 -----------------------------------------------------------------------------------------------
   0.115E+01 -.574E+00 0.105E+01   0.284E-12 0.227E-12 -.455E-12   -.877E+00 0.410E+00 -.128E+01   -.270E+00 0.169E+00 0.203E+00


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.030415     -0.114705     -0.460114
     16.82152     15.71963     17.66895        -0.455659      1.097145      0.261504
      0.38923      0.01950     15.53471        -2.152142     -0.601239     -0.175921
     16.79798     15.78556     15.12184         0.725882      1.175265      1.620742
     15.82886      0.13128     16.62067         0.912843     -1.189820      0.535745
      0.96467     15.69250     16.91409         0.070716      1.203361     -0.679709
      2.27048      0.06335     16.56292         0.341657      0.404370      1.804207
     16.38360      1.99288      0.04238         0.793015     -0.582379      0.303547
      0.82691      2.08720     16.81890        -0.312121     -0.634458      0.128901
     16.56453      1.79422     15.32981         1.065288     -0.096638      0.840007
     15.69103     17.80371      1.30301         0.721874      1.190386     -0.786790
      2.24131     17.90602      1.23703        -0.677994      0.899838     -1.030798
      2.95097      2.24559     17.92136        -1.336210     -1.101293      0.153278
      0.05496      0.16811      2.28973        -0.565966     -0.124292      0.187316
     16.67675     16.13075      2.27474         0.905891     -0.541252     -0.344585
      1.16283     15.85765      1.29324        -1.083032      0.757215     -0.106508
     16.27924      2.11511      2.70307         1.015715     -1.313610     -1.727182
      0.76515      2.15916      1.30553        -0.000170     -0.427894     -0.523640
 -----------------------------------------------------------------------------------
    total drift:                               -0.001515      0.005134     -0.024883


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -68.22868532 eV

  energy  without entropy=      -68.23570214  energy(sigma->0) =      -68.23102426



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


    POTLOK:  cpu time********: real time    0.75


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


     LOOP+:  cpu time********: real time  110.13
    4ORBIT:  cpu time********: real time    0.00

 total amount of memory used by VASP on root node    41380. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:        854. kBytes
   fftplans  :       2455. kBytes
   grid      :       7762. kBytes
   one-center:         31. kBytes
   wavefun   :        278. kBytes



 General timing and accounting informations for this job:
 ========================================================

                  Total CPU time used (sec):      124.972
                            User time (sec):      124.972
                          System time (sec):        0.000
                         Elapsed time (sec):      124.967

                   Maximum memory used (kb):      142870.
                   Average memory used (kb):           0.

                          Minor page faults:            0
                          Major page faults:            0
                 Voluntary context switches:            0