vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex                        
  
 MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
 com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
 6685
 
 This VASP executable licensed from Materials Design, Inc.
 
 executed on                        Lin64 date 2024.09.03  14:56:56
 running on    4 total cores
 distrk:  each k-point on    4 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    4 groups


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


 INCAR:
   SYSTEM = No title
   PREC = Normal
   ENCUT = 400.000
   IBRION = -1
   NSW = 0
   ISIF = 2
   NELMIN = 2
   EDIFF = 1.0e-05
   EDIFFG = -0.02
   VOSKOWN = 1
   NBLOCK = 1
   NWRITE = 1
   NELM = 200
   ALGO = Normal (blocked Davidson)
   ISPIN = 2
   MAGMOM = 34*0 0.107
   INIWAV = 1
   ISTART = 0
   ICHARG = 2
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   ADDGRID = .FALSE.
   ISMEAR = 1
   SIGMA = 0.2
   LREAL = Auto
   LSCALAPACK = .FALSE.
   RWIGS = 1.11 0.73 0.32
   NPAR = 4

 POTCAR:    PAW_PBE Si 05Jan2001                  
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE Si 05Jan2001                  
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE O 08Apr2002                   
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE H 15Jun2001                   
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 19.84
 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry 
 Optimized for a Real-space Cutoff    1.23 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      7    10.119   159.560    0.56E-04    0.22E-03    0.45E-07
   0      7    10.119   115.863    0.56E-04    0.21E-03    0.45E-07
   1      7    10.119    88.339    0.34E-03    0.49E-03    0.11E-06
   1      7    10.119    48.592    0.33E-03    0.48E-03    0.11E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 24.76
 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry 
 Optimized for a Real-space Cutoff    1.38 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8    10.150    20.381    0.22E-03    0.32E-03    0.29E-06
   0      8    10.150    15.268    0.23E-03    0.35E-03    0.30E-06
   1      8    10.150     5.964    0.46E-03    0.53E-03    0.21E-06
   1      8    10.150     5.382    0.38E-03    0.45E-03    0.19E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 34.20
 optimisation between [QCUT,QGAM] = [  9.92, 20.18] = [ 27.55,114.04] Ry 
 Optimized for a Real-space Cutoff    1.26 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8     9.919    19.460    0.50E-03    0.23E-03    0.29E-06
   0      8     9.919    12.209    0.48E-03    0.23E-03    0.28E-06
   1      7     9.919     4.655    0.17E-03    0.75E-03    0.30E-06
  PAW_PBE Si 05Jan2001                  :
 energy of atom  1       EATOM= -103.0669
 kinetic energy error for atom=    0.0012 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  2       EATOM= -432.3788
 kinetic energy error for atom=    0.1156 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0098 (will be added to EATOM!!)
 
 
 POSCAR: No title
  positions in direct lattice
  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  0.009  0.091  0.505-   2 1.54
   2  0.935  0.152  0.576-   1 1.54   7 2.16  18 2.28  12 2.53
   3  0.982  0.963  0.765-   8 1.25   9 2.31   6 2.39
   4  0.124  0.711  0.540-  21 0.24  28 0.89
   5  0.962  0.503  0.685-  15 2.29
   6  0.193  0.884  0.688-   9 1.66   3 2.39
   7  0.011  0.256  0.536-  18 1.88   2 2.16
   8  0.960  0.026  0.751-   3 1.25
   9  0.191  0.958  0.612-   6 1.66   3 2.31
  10  0.546  0.697  0.580-  19 1.50  30 2.13
  11  0.604  0.710  0.158-  17 2.23
  12  0.654  0.086  0.607-   2 2.53
  13  0.545  0.874  0.787-
  14  0.043  0.893  0.068-
  15  0.037  0.569  0.849-  33 0.90  29 1.98   5 2.29
  16  0.032  0.423  0.396-
  17  0.784  0.795  0.112-  11 2.23
  18  0.788  0.252  0.608-   7 1.88   2 2.28
  19  0.460  0.714  0.460-  10 1.50
  20  0.645  0.894  0.506-
  21  0.115  0.717  0.560-   4 0.24  28 0.65
  22  0.827  0.233  0.161-  27 2.23
  23  0.319  0.341  0.791-  24 1.69  32 2.59
  24  0.125  0.350  0.863-  32 1.15  23 1.69  25 2.42
  25  0.018  0.235  0.837-  24 2.42  32 2.47
  26  0.752  0.330  0.901-  32 2.08
  27  0.754  0.208  0.355-  22 2.23
  28  0.075  0.730  0.607-  21 0.65   4 0.89
  29  0.140  0.619  0.991-  33 1.60  15 1.98
  30  0.772  0.642  0.634-  10 2.13
  31  0.708  0.159  0.920-
  32  0.988  0.360  0.824-  24 1.15  26 2.08  25 2.47  23 2.59
  33  0.039  0.557  0.929-  15 0.90  29 1.60
  34  0.566  0.657  0.288-
  35  0.018  0.332  0.071-
 
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     The distance between some ions is very small. Please check the          |
|     nearest-neighbor list in the OUTCAR file.                               |
|     I HOPE YOU KNOW WHAT YOU ARE DOING!                                     |
|                                                                             |
 -----------------------------------------------------------------------------

  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6631000000
 B/A-ratio  =     1.4142135689
 C/A-ratio  =     2.5659458966
  
  Lattice vectors:
  
 A1 = (  -7.6631000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000,  10.8372600000)
 A3 = (   0.0000000000,  19.6631000000,   0.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The overall configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :    1632.9616

  direct lattice vectors                    reciprocal lattice vectors
     7.663100000  0.000000000  0.000000000     0.130495491  0.000000000  0.000000000
     0.000000000 19.663100000  0.000000000     0.000000000  0.050856681  0.000000000
     0.000000000  0.000000000 10.837260000     0.000000000  0.000000000  0.092274246

  length of vectors
     7.663100000 19.663100000 10.837260000     0.130495491  0.050856681  0.092274246

  position of ions in fractional coordinates (direct lattice)
     0.009316350  0.090911920  0.504713620
     0.935207350  0.152169760  0.576395820
     0.982437590  0.963486710  0.765256810
     0.123611720  0.711490110  0.540428060
     0.962351470  0.502605560  0.684872060
     0.193127680  0.884477120  0.687908340
     0.010626850  0.255729620  0.536427350
     0.960052950  0.025777500  0.751279690
     0.191133030  0.957683800  0.611850140
     0.545530550  0.696675020  0.580139130
     0.603719600  0.709578700  0.158006160
     0.653981170  0.086388660  0.606786980
     0.544968670  0.873682870  0.786864580
     0.042712200  0.892662910  0.068400240
     0.037359370  0.569497850  0.849025100
     0.031787420  0.422616000  0.395860390
     0.783632480  0.794886620  0.112412780
     0.787969120  0.251522800  0.608103850
     0.460177190  0.714342930  0.459968030
     0.644786140  0.893886460  0.505618120
     0.114703630  0.716936280  0.559637970
     0.826741400  0.233490060  0.161388510
     0.318974750  0.340891790  0.790806740
     0.125347930  0.350158430  0.863107620
     0.018281170  0.235134390  0.836933190
     0.751573490  0.329969240  0.900725690
     0.754125840  0.208482510  0.355209610
     0.075466800  0.729964840  0.607225120
     0.139557380  0.619334250  0.990906360
     0.771988320  0.641592440  0.633537160
     0.707938080  0.158958070  0.919898000
     0.987513780  0.360106180  0.824104520
     0.039286840  0.557035290  0.928681460
     0.566005400  0.656511340  0.288349820
     0.017964600  0.332365280  0.071268690

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5
                 6           6
                 7           7
                 8           8
                 9           9
                10          10
                11          11
                12          12
                13          13
                14          14
                15          15
                16          16
                17          17
                18          18
                19          19
                20          20
                21          21
                22          22
                23          23
                24          24
                25          25
                26          26
                27          27
                28          28
                29          29
                30          30
                31          31
                32          32
                33          33
                34          34
                35          35

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

 
 
 KPOINTS: Automatic mesh                          

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.065247746  0.000000000  0.000000000     0.500000000  0.000000000  0.000000000
     0.000000000  0.050856681  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.046137123     0.000000000  0.000000000  0.500000000

  Length of vectors
     0.065247746  0.050856681  0.046137123

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      4 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.500000  0.000000  0.000000      1.000000
  0.000000  0.000000  0.500000      1.000000
  0.500000  0.000000  0.500000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.065248  0.000000  0.000000      1.000000
  0.000000  0.000000  0.046137      1.000000
  0.065248  0.000000  0.046137      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      4   k-points in BZ     NKDIM =      4   number of bands    NBANDS=     88
   number of dos      NEDOS =    301   number of ions     NIONS =     35
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = 207360
   max r-space proj   IRMAX =   1449   max aug-charges    IRDMAX=   4445
   dimension x,y,z NGX =    40 NGY =   96 NGZ =   54
   dimension x,y,z NGXF=    80 NGYF=  192 NGZF=  108
   support grid    NGXF=    80 NGYF=  192 NGZF=  108
   ions per type =              32   1   2
   NGX,Y,Z   is equivalent  to a cutoff of   8.68,  8.12,  8.28 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  17.36, 16.23, 16.57 a.u.

 SYSTEM =  No title                                
 POSCAR =  No title                                

 Startparameter for this run:
   NWRITE =      1    write-flag & timer
   PREC   = normal    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      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
 Electronic Relaxation 1
   ENCUT  =  400.0 eV  29.40 Ry    5.42 a.u.  12.50 32.07 17.67*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  605.4 eV  augmentation charge cutoff
   NELM   =    200;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-04   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   =   -0.00050  -0.00050  -0.00050
 Ionic relaxation
   EDIFFG = -.2E-01   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   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.134E-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 =  28.09 16.00  1.00
  Ionic Valenz
   ZVAL   =   4.00  6.00  1.00
  Atomic Wigner-Seitz radii
   RWIGS  =   1.11  0.73  0.32
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =     136.0000    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  =   0.20  broadening in eV -4-tet -1-fermi 0-gaus

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

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.28E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      46.66       314.85
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.714928  1.351019  6.954243  0.511122
  Thomas-Fermi vector in A             =   1.802956
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

 Exchange correlation treatment:
   GGA     =    --    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
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field



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


 Static calculation
 charge density and potential will be updated during run
 spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           20
 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  =   0.20


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


  energy-cutoff  :      400.00
  volume of cell :     1632.96
      direct lattice vectors                 reciprocal lattice vectors
     7.663100000  0.000000000  0.000000000     0.130495491  0.000000000  0.000000000
     0.000000000 19.663100000  0.000000000     0.000000000  0.050856681  0.000000000
     0.000000000  0.000000000 10.837260000     0.000000000  0.000000000  0.092274246

  length of vectors
     7.663100000 19.663100000 10.837260000     0.130495491  0.050856681  0.092274246


 
 k-points in units of 2pi/SCALE and weight: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.250
   0.06524775  0.00000000  0.00000000       0.250
   0.00000000  0.00000000  0.04613712       0.250
   0.06524775  0.00000000  0.04613712       0.250
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.250
   0.50000000  0.00000000  0.00000000       0.250
   0.00000000  0.00000000  0.50000000       0.250
   0.50000000  0.00000000  0.50000000       0.250
 
 position of ions in fractional coordinates (direct lattice) 
   0.00931635  0.09091192  0.50471362
   0.93520735  0.15216976  0.57639582
   0.98243759  0.96348671  0.76525681
   0.12361172  0.71149011  0.54042806
   0.96235147  0.50260556  0.68487206
   0.19312768  0.88447712  0.68790834
   0.01062685  0.25572962  0.53642735
   0.96005295  0.02577750  0.75127969
   0.19113303  0.95768380  0.61185014
   0.54553055  0.69667502  0.58013913
   0.60371960  0.70957870  0.15800616
   0.65398117  0.08638866  0.60678698
   0.54496867  0.87368287  0.78686458
   0.04271220  0.89266291  0.06840024
   0.03735937  0.56949785  0.84902510
   0.03178742  0.42261600  0.39586039
   0.78363248  0.79488662  0.11241278
   0.78796912  0.25152280  0.60810385
   0.46017719  0.71434293  0.45996803
   0.64478614  0.89388646  0.50561812
   0.11470363  0.71693628  0.55963797
   0.82674140  0.23349006  0.16138851
   0.31897475  0.34089179  0.79080674
   0.12534793  0.35015843  0.86310762
   0.01828117  0.23513439  0.83693319
   0.75157349  0.32996924  0.90072569
   0.75412584  0.20848251  0.35520961
   0.07546680  0.72996484  0.60722512
   0.13955738  0.61933425  0.99090636
   0.77198832  0.64159244  0.63353716
   0.70793808  0.15895807  0.91989800
   0.98751378  0.36010618  0.82410452
   0.03928684  0.55703529  0.92868146
   0.56600540  0.65651134  0.28834982
   0.01796460  0.33236528  0.07126869
 
 position of ions in cartesian coordinates  (Angst):
   0.07139212  1.78761017  5.46971273
   7.16658744  2.99212921  6.24655136
   7.52851750 18.94513553  8.29328702
   0.94724897 13.99010118  5.85675940
   7.37459555  9.88278339  7.42213658
   1.47995672 17.39156206  7.45504154
   0.08143461  5.02843709  5.81340266
   7.35698176  0.50686556  8.14181333
   1.46467152 18.83103233  6.63077905
   4.18045516 13.69879059  6.28711859
   4.62636367 13.95251694  1.71235384
   5.01152310  1.69866886  6.57590827
   4.17614942 17.17931364  8.52745604
   0.32730786 17.55252007  0.74127118
   0.28628859 11.19809317  9.20110576
   0.24359018  8.30994067  4.29004197
   6.00505406 15.62993510  1.21824652
   6.03828616  4.94571797  6.59017953
   3.52638382 14.04619647  4.98479313
   4.94106067 17.57657885  5.47951503
   0.87898539 14.09718977  6.06494219
   6.33540202  4.59113840  1.74900924
   2.44433541  6.70298936  8.57017825
   0.96055372  6.88520022  9.35372169
   0.14009043  4.62347102  9.07006258
   5.75938281  6.48821816  9.76139849
   5.77894172  4.09941244  3.84949890
   0.57830964 14.35337165  6.58065650
   1.06944216 12.17803129 10.73870986
   5.91582369 12.61569631  6.86580692
   5.42500030  3.12560843  9.96917380
   7.56741685  7.08080383  8.93103495
   0.30105898 10.95304061 10.06436244
   4.33735598 12.90904813  3.12492197
   0.13766453  6.53533174  0.77235732
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   29735
 k-point  2 :   0.5000 0.0000 0.0000  plane waves:   29568
 k-point  3 :   0.0000 0.0000 0.5000  plane waves:   29692
 k-point  4 :   0.5000 0.0000 0.5000  plane waves:   29632

 maximum and minimum number of plane-waves per node :     29735    29568

 maximum number of plane-waves:     29735
 maximum index in each direction: 
   IXMAX=   12   IYMAX=   32   IZMAX=   17
   IXMIN=  -12   IYMIN=  -32   IZMIN=  -18

 The following grids will avoid any aliasing or wrap around errors in the Hartre
 e energy
  - symmetry arguments have not been applied
  - exchange correlation energies might require even more grid points
  - we recommend to set PREC=Normal or Accurate and rely on VASP defaults
 WARNING: aliasing errors must be expected set NGX to    50 to avoid them
 WARNING: aliasing errors must be expected set NGY to   140 to avoid them
 WARNING: aliasing errors must be expected set NGZ to    72 to avoid them

 serial   3D FFT for wavefunctions
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 total amount of memory used by VASP MPI-rank0   186670. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       3165. kBytes
   fftplans  :      15017. kBytes
   grid      :      53760. kBytes
   one-center:        215. kBytes
   wavefun   :      84513. kBytes
 
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 25   NGY = 65   NGZ = 35
  (NGX  = 80   NGY  =192   NGZ  =108)
  gives a total of  56875 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     136.0000000 magnetization       0.1070000
 keeping initial charge density in first step


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


 Maximum index for non-local projection operator         1354
 Maximum index for augmentation-charges         1055 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.151
 Maximum number of real-space cells 4x 2x 3
 Maximum number of reciprocal cells 2x 4x 3



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



 eigenvalue-minimisations  :  1440
 total energy-change (2. order) : 0.1821203E+04  (-0.3878921E+04)
 number of electron     136.0000000 magnetization       0.1070000
 augmentation part      136.0000000 magnetization       0.1070000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2354.86713598
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -291.12217530
  PAW double counting   =      3170.77583059    -2609.60722799
  entropy T*S    EENTRO =        -0.00171453
  eigenvalues    EBANDS =      -206.96633610
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1821.20346227 eV

  energy without entropy =     1821.20517680  energy(sigma->0) =     1821.20403378


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




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



 eigenvalue-minimisations  :  2168
 total energy-change (2. order) :-0.7866740E+03  (-0.7614443E+03)
 number of electron     136.0000000 magnetization       0.1070000
 augmentation part      136.0000000 magnetization       0.1070000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2354.86713598
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -291.12217530
  PAW double counting   =      3170.77583059    -2609.60722799
  entropy T*S    EENTRO =        -0.01225699
  eigenvalues    EBANDS =      -993.62975199
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1034.52950391 eV

  energy without entropy =     1034.54176091  energy(sigma->0) =     1034.53358958


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




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



 eigenvalue-minimisations  :  2200
 total energy-change (2. order) :-0.2406579E+03  (-0.2356742E+03)
 number of electron     136.0000000 magnetization       0.1070000
 augmentation part      136.0000000 magnetization       0.1070000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2354.86713598
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -291.12217530
  PAW double counting   =      3170.77583059    -2609.60722799
  entropy T*S    EENTRO =         0.00126558
  eigenvalues    EBANDS =     -1234.30112999
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       793.87164849 eV

  energy without entropy =      793.87038291  energy(sigma->0) =      793.87122663


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




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



 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4313833E+02  (-0.4256413E+02)
 number of electron     136.0000000 magnetization       0.1070000
 augmentation part      136.0000000 magnetization       0.1070000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2354.86713598
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -291.12217530
  PAW double counting   =      3170.77583059    -2609.60722799
  entropy T*S    EENTRO =         0.02191128
  eigenvalues    EBANDS =     -1277.46010643
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       750.73331775 eV

  energy without entropy =      750.71140647  energy(sigma->0) =      750.72601399


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




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



 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.8446913E+01  (-0.8334636E+01)
 number of electron     135.9999991 magnetization       0.0442786
 augmentation part       -8.3944972 magnetization       0.3806333

 Broyden mixing:
  rms(total) = 0.28245E+03    rms(broyden)= 0.28245E+03
  rms(prec ) = 0.28248E+03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2354.86713598
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -291.12217530
  PAW double counting   =      3170.77583059    -2609.60722799
  entropy T*S    EENTRO =         0.01603176
  eigenvalues    EBANDS =     -1285.90113994
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       742.28640472 eV

  energy without entropy =      742.27037296  energy(sigma->0) =      742.28106080


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




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



 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.1719317E+03  (-0.4942286E+02)
 number of electron     135.9999991 magnetization       0.1553709
 augmentation part       -7.5915740 magnetization      -0.7898439

 Broyden mixing:
  rms(total) = 0.58904E+02    rms(broyden)= 0.58903E+02
  rms(prec ) = 0.58948E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8385
  0.8385

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2676.53230256
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -279.89630420
  PAW double counting   =  10357816.50670007-10357263.19197464
  entropy T*S    EENTRO =        -0.02565021
  eigenvalues    EBANDS =      -795.63463528
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       914.21805476 eV

  energy without entropy =      914.24370497  energy(sigma->0) =      914.22660483


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




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



 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.5094916E+01  (-0.1364777E+02)
 number of electron     135.9999995 magnetization       0.2736450
 augmentation part       -7.6601059 magnetization      -0.7921743

 Broyden mixing:
  rms(total) = 0.43933E+02    rms(broyden)= 0.43933E+02
  rms(prec ) = 0.44050E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8381
  1.1200  0.5562

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2671.76662747
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -277.84371290
  PAW double counting   =   7099625.93085297 -7099073.46117721
  entropy T*S    EENTRO =         0.02350375
  eigenvalues    EBANDS =      -806.75192245
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       909.12313828 eV

  energy without entropy =      909.09963452  energy(sigma->0) =      909.11530369


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




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



 eigenvalue-minimisations  :  2016
 total energy-change (2. order) :-0.1120850E+02  (-0.1652199E+02)
 number of electron     135.9999990 magnetization       0.3079678
 augmentation part       -7.6272129 magnetization      -0.7185582

 Broyden mixing:
  rms(total) = 0.55890E+02    rms(broyden)= 0.55889E+02
  rms(prec ) = 0.56028E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6208
  1.0295  0.6121  0.2208

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2732.25593691
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -274.87955660
  PAW double counting   =   8926443.31861857 -8925891.67334235
  entropy T*S    EENTRO =        -0.04277385
  eigenvalues    EBANDS =      -759.54458866
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       897.91464178 eV

  energy without entropy =      897.95741563  energy(sigma->0) =      897.92889973


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




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



 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.2302344E+02  (-0.5249542E+01)
 number of electron     135.9999990 magnetization       0.3052186
 augmentation part       -7.8486800 magnetization      -0.1340795

 Broyden mixing:
  rms(total) = 0.38464E+02    rms(broyden)= 0.38464E+02
  rms(prec ) = 0.38495E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5192
  1.0251  0.6029  0.2690  0.1797

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2706.24221641
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -275.35410137
  PAW double counting   =   8086784.16391421 -8086232.29482225
  entropy T*S    EENTRO =         0.01307009
  eigenvalues    EBANDS =      -762.33998613
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       920.93807972 eV

  energy without entropy =      920.92500963  energy(sigma->0) =      920.93372302


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




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



 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.1388700E+01  (-0.1253034E+01)
 number of electron     135.9999991 magnetization       0.3131377
 augmentation part       -7.9206965 magnetization      -0.0861639

 Broyden mixing:
  rms(total) = 0.36039E+02    rms(broyden)= 0.36039E+02
  rms(prec ) = 0.36070E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5815
  0.9803  0.9803  0.3833  0.2817  0.2817

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2703.69859179
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -275.50860618
  PAW double counting   =   8146389.77309622 -8145837.83778029
  entropy T*S    EENTRO =         0.00807505
  eigenvalues    EBANDS =      -766.17903507
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       919.54937951 eV

  energy without entropy =      919.54130447  energy(sigma->0) =      919.54668783


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




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



 eigenvalue-minimisations  :  2144
 total energy-change (2. order) : 0.3581953E+01  (-0.3099991E+01)
 number of electron     135.9999993 magnetization       0.3393052
 augmentation part       -7.8623232 magnetization      -0.5592983

 Broyden mixing:
  rms(total) = 0.26937E+02    rms(broyden)= 0.26937E+02
  rms(prec ) = 0.26960E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5497
  0.9805  0.9805  0.4026  0.4026  0.3902  0.1415

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2694.16731985
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -275.45538700
  PAW double counting   =   6300948.94442407 -6300396.98974670
  entropy T*S    EENTRO =        -0.01609994
  eigenvalues    EBANDS =      -772.17675924
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       923.13133292 eV

  energy without entropy =      923.14743286  energy(sigma->0) =      923.13669956


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




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



 eigenvalue-minimisations  :  1912
 total energy-change (2. order) : 0.2028216E+00  (-0.1482088E+01)
 number of electron     135.9999993 magnetization       0.3173694
 augmentation part       -7.8742314 magnetization      -1.0435774

 Broyden mixing:
  rms(total) = 0.37656E+02    rms(broyden)= 0.37656E+02
  rms(prec ) = 0.37662E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5139
  1.0062  1.0062  0.4161  0.4161  0.3829  0.1808  0.1890

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2689.99838891
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -275.43304761
  PAW double counting   =   5943292.51448660 -5942740.50348593
  entropy T*S    EENTRO =         0.02917687
  eigenvalues    EBANDS =      -776.26680805
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       923.33415455 eV

  energy without entropy =      923.30497768  energy(sigma->0) =      923.32442893


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




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



 eigenvalue-minimisations  :  2056
 total energy-change (2. order) :-0.3070139E+01  (-0.1150762E+01)
 number of electron     135.9999993 magnetization       0.3077755
 augmentation part       -7.8745521 magnetization      -0.0554256

 Broyden mixing:
  rms(total) = 0.35461E+02    rms(broyden)= 0.35461E+02
  rms(prec ) = 0.35494E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4668
  0.9976  0.9976  0.4352  0.4352  0.3692  0.2532  0.1695  0.0771

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2688.81737078
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -275.47044156
  PAW double counting   =   5892685.57131569 -5892133.54358848
  entropy T*S    EENTRO =        -0.05182750
  eigenvalues    EBANDS =      -780.41629352
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       920.26401544 eV

  energy without entropy =      920.31584294  energy(sigma->0) =      920.28129127


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




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



 eigenvalue-minimisations  :  1688
 total energy-change (2. order) : 0.6296225E+00  (-0.1065829E+00)
 number of electron     135.9999993 magnetization       0.2247454
 augmentation part       -7.8781797 magnetization      -0.0885070

 Broyden mixing:
  rms(total) = 0.35446E+02    rms(broyden)= 0.35446E+02
  rms(prec ) = 0.35474E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5059
  1.0362  1.0362  0.5025  0.4316  0.4316  0.3688  0.2048  0.2707  0.2707

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2688.67941657
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -275.46085988
  PAW double counting   =   5897072.75533036 -5896520.72921148
  entropy T*S    EENTRO =        -0.03653402
  eigenvalues    EBANDS =      -779.94789206
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       920.89363793 eV

  energy without entropy =      920.93017195  energy(sigma->0) =      920.90581593


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




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



 eigenvalue-minimisations  :  2008
 total energy-change (2. order) :-0.4513731E+01  (-0.1086357E+01)
 number of electron     135.9999992 magnetization       0.0718109
 augmentation part       -7.8720379 magnetization       0.0200185

 Broyden mixing:
  rms(total) = 0.35020E+02    rms(broyden)= 0.35020E+02
  rms(prec ) = 0.35087E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5374
  1.0755  1.0755  0.6621  0.5140  0.5140  0.3969  0.3969  0.3215  0.2087  0.2087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2691.63566749
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -275.23560956
  PAW double counting   =   5731183.70915408 -5730631.76234048
  entropy T*S    EENTRO =         0.01003009
  eigenvalues    EBANDS =      -781.69788138
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       916.37990684 eV

  energy without entropy =      916.36987674  energy(sigma->0) =      916.37656347


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




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



 eigenvalue-minimisations  :  1936
 total energy-change (2. order) :-0.8177669E+00  (-0.8147704E+00)
 number of electron     135.9999992 magnetization      -0.2310595
 augmentation part       -7.8923281 magnetization       0.1542619

 Broyden mixing:
  rms(total) = 0.32935E+02    rms(broyden)= 0.32935E+02
  rms(prec ) = 0.33014E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6273
  1.4418  1.4418  0.7905  0.4766  0.4766  0.5674  0.5674  0.3901  0.2584  0.2584
  0.2315

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2697.26890392
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -274.71577882
  PAW double counting   =   5293809.21152730 -5293257.39275040
  entropy T*S    EENTRO =        -0.03846434
  eigenvalues    EBANDS =      -777.22571146
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       915.56213993 eV

  energy without entropy =      915.60060427  energy(sigma->0) =      915.57496138


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




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



 eigenvalue-minimisations  :  2016
 total energy-change (2. order) : 0.2505349E+01  (-0.3884145E+01)
 number of electron     135.9999993 magnetization      -0.6679509
 augmentation part       -7.8149227 magnetization       1.5430684

 Broyden mixing:
  rms(total) = 0.42050E+02    rms(broyden)= 0.42050E+02
  rms(prec ) = 0.42082E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6164
  1.4516  1.4516  0.8600  0.6275  0.6275  0.4455  0.4455  0.4521  0.2936  0.2936
  0.2241  0.2241

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2701.90309325
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -273.77652501
  PAW double counting   =   4275674.83629665 -4275123.26194708
  entropy T*S    EENTRO =        -0.00057764
  eigenvalues    EBANDS =      -770.81888654
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       918.06748870 eV

  energy without entropy =      918.06806634  energy(sigma->0) =      918.06768125


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




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



 eigenvalue-minimisations  :  1528
 total energy-change (2. order) : 0.7676925E+01  (-0.3726584E+01)
 number of electron     135.9999994 magnetization      -0.8429080
 augmentation part       -7.8559532 magnetization       1.7598298

 Broyden mixing:
  rms(total) = 0.45166E+02    rms(broyden)= 0.45166E+02
  rms(prec ) = 0.45177E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5712
  1.4531  1.4531  0.8709  0.6138  0.6138  0.4405  0.4405  0.4449  0.2787  0.2787
  0.2014  0.2014  0.1341

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2707.18949093
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -270.87126398
  PAW double counting   =   4106219.21842517 -4105667.72640751
  entropy T*S    EENTRO =         0.04624950
  eigenvalues    EBANDS =      -760.72532005
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       925.74441378 eV

  energy without entropy =      925.69816428  energy(sigma->0) =      925.72899728


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




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



 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.2357313E+01  (-0.4824025E+00)
 number of electron     135.9999994 magnetization      -1.0839409
 augmentation part       -7.8661747 magnetization       1.6258577

 Broyden mixing:
  rms(total) = 0.46675E+02    rms(broyden)= 0.46675E+02
  rms(prec ) = 0.46690E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5926
  1.4658  1.4658  0.8531  0.7289  0.7289  0.4229  0.4229  0.4026  0.3791  0.3791
  0.2481  0.2481  0.2426  0.3090

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2707.97252707
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -268.60325374
  PAW double counting   =   4030228.83109830 -4029677.37241704
  entropy T*S    EENTRO =         0.00888143
  eigenvalues    EBANDS =      -759.78227694
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       928.10172652 eV

  energy without entropy =      928.09284509  energy(sigma->0) =      928.09876604


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




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



 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.9012629E+01  (-0.9546623E+00)
 number of electron     135.9999992 magnetization      -1.6500294
 augmentation part       -7.7969851 magnetization       1.8144719

 Broyden mixing:
  rms(total) = 0.46190E+02    rms(broyden)= 0.46190E+02
  rms(prec ) = 0.46200E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6238
  1.5163  1.5163  0.8500  0.8306  0.8306  0.5037  0.4339  0.4339  0.4790  0.4790
  0.4344  0.2847  0.2847  0.2400  0.2400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2713.70940490
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -262.22073508
  PAW double counting   =   3899126.63662358 -3898575.31358886
  entropy T*S    EENTRO =        -0.01819457
  eigenvalues    EBANDS =      -751.25256671
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       937.11435505 eV

  energy without entropy =      937.13254962  energy(sigma->0) =      937.12041990


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




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



 eigenvalue-minimisations  :  1480
 total energy-change (2. order) : 0.1066272E+02  (-0.1973633E+01)
 number of electron     135.9999992 magnetization      -1.8110887
 augmentation part       -7.7687659 magnetization       1.6375590

 Broyden mixing:
  rms(total) = 0.48437E+02    rms(broyden)= 0.48437E+02
  rms(prec ) = 0.48449E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6111
  1.4909  1.4909  0.8816  0.9132  0.9132  0.5361  0.4415  0.4415  0.4893  0.4893
  0.4161  0.2819  0.2819  0.2365  0.2368  0.2368

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2722.35235899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -249.24871813
  PAW double counting   =   3657782.39950641 -3657232.76457328
  entropy T*S    EENTRO =        -0.00055425
  eigenvalues    EBANDS =      -743.24844484
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       947.77707850 eV

  energy without entropy =      947.77763275  energy(sigma->0) =      947.77726325


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




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



 eigenvalue-minimisations  :  1976
 total energy-change (2. order) : 0.4670980E+01  (-0.1669048E+00)
 number of electron     135.9999992 magnetization      -1.7750272
 augmentation part       -7.7783841 magnetization       1.5028676

 Broyden mixing:
  rms(total) = 0.48765E+02    rms(broyden)= 0.48765E+02
  rms(prec ) = 0.48778E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5809
  1.4835  1.4835  0.8993  0.9056  0.9056  0.5280  0.4414  0.4414  0.4944  0.4944
  0.4224  0.2773  0.2773  0.2343  0.2343  0.1765  0.1765

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2723.05139826
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -245.27461005
  PAW double counting   =   3631327.44632554 -3630776.69445379
  entropy T*S    EENTRO =        -0.01418439
  eigenvalues    EBANDS =      -742.95584233
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       952.44805830 eV

  energy without entropy =      952.46224270  energy(sigma->0) =      952.45278643


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




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



 eigenvalue-minimisations  :  2072
 total energy-change (2. order) : 0.1472453E+00  (-0.2448418E-01)
 number of electron     135.9999992 magnetization      -1.9908095
 augmentation part       -7.7796173 magnetization       1.2830145

 Broyden mixing:
  rms(total) = 0.47970E+02    rms(broyden)= 0.47970E+02
  rms(prec ) = 0.47983E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5813
  1.4931  1.4931  0.9239  0.8957  0.8957  0.5350  0.4376  0.4376  0.4878  0.4878
  0.3133  0.3133  0.4248  0.2913  0.2913  0.2549  0.2434  0.2434

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2723.45598433
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -245.32171891
  PAW double counting   =   3662151.61848227 -3661600.91496818
  entropy T*S    EENTRO =        -0.01458780
  eigenvalues    EBANDS =      -742.30814106
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       952.59530357 eV

  energy without entropy =      952.60989137  energy(sigma->0) =      952.60016617


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




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



 eigenvalue-minimisations  :  1656
 total energy-change (2. order) : 0.4533460E+01  (-0.3487321E-01)
 number of electron     135.9999992 magnetization      -1.6949979
 augmentation part       -7.7799849 magnetization       1.3896515

 Broyden mixing:
  rms(total) = 0.49711E+02    rms(broyden)= 0.49711E+02
  rms(prec ) = 0.49725E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6168
  1.5546  1.5546  0.8158  0.8158  0.9144  0.9144  0.5647  0.4616  0.4616  0.5127
  0.5127  0.3883  0.3883  0.3739  0.3739  0.2443  0.2443  0.3119  0.3119

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2725.16248733
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -240.27642753
  PAW double counting   =   3542299.16369364 -3541748.20760831
  entropy T*S    EENTRO =        -0.01842056
  eigenvalues    EBANDS =      -741.36220753
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       957.12876395 eV

  energy without entropy =      957.14718451  energy(sigma->0) =      957.13490414


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




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



 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.5697952E+01  (-0.1137712E+00)
 number of electron     135.9999992 magnetization      -0.9245100
 augmentation part       -7.7869320 magnetization       2.4416496

 Broyden mixing:
  rms(total) = 0.48939E+02    rms(broyden)= 0.48939E+02
  rms(prec ) = 0.48956E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6567
  1.6722  1.6722  1.1303  1.1303  0.5515  0.8596  0.8596  0.5867  0.5867  0.4501
  0.4501  0.5176  0.5176  0.4238  0.2441  0.2441  0.2907  0.2907  0.3285  0.3285

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2721.04093351
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -246.03549016
  PAW double counting   =   3674135.42619192 -3673584.87454005
  entropy T*S    EENTRO =        -0.00601477
  eigenvalues    EBANDS =      -745.03062260
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       951.43081240 eV

  energy without entropy =      951.43682717  energy(sigma->0) =      951.43281732


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




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



 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.9241951E+01  (-0.5157133E+00)
 number of electron     135.9999992 magnetization      -0.3057379
 augmentation part       -7.7923796 magnetization       3.4803111

 Broyden mixing:
  rms(total) = 0.42318E+02    rms(broyden)= 0.42318E+02
  rms(prec ) = 0.42328E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6862
  1.8338  1.8338  1.2704  1.2704  0.5496  0.8416  0.8416  0.7136  0.7136  0.4490
  0.4490  0.5522  0.5522  0.4665  0.3618  0.2442  0.2442  0.3000  0.3000  0.3114
  0.3114

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2719.02891100
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -258.67433603
  PAW double counting   =   4152111.71989091 -4151560.86080922
  entropy T*S    EENTRO =        -0.02390484
  eigenvalues    EBANDS =      -743.93528984
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       942.18886155 eV

  energy without entropy =      942.21276640  energy(sigma->0) =      942.19682984


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




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



 eigenvalue-minimisations  :  2080
 total energy-change (2. order) :-0.7825681E+01  (-0.2705189E+01)
 number of electron     135.9999994 magnetization       0.0497026
 augmentation part       -7.8768793 magnetization       2.5786164

 Broyden mixing:
  rms(total) = 0.34183E+02    rms(broyden)= 0.34183E+02
  rms(prec ) = 0.34190E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6725
  1.8982  1.8982  1.3030  1.3030  0.8346  0.8346  0.5492  0.7765  0.7765  0.4483
  0.4483  0.4879  0.4879  0.4932  0.3114  0.3114  0.3102  0.3102  0.2460  0.2460
  0.2752  0.2454

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2724.20646829
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -266.34009741
  PAW double counting   =   4436351.12291475 -4435799.80912357
  entropy T*S    EENTRO =         0.00441877
  eigenvalues    EBANDS =      -739.40068481
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       934.36318102 eV

  energy without entropy =      934.35876225  energy(sigma->0) =      934.36170810


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




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



 eigenvalue-minimisations  :  1912
 total energy-change (2. order) :-0.3754543E+01  (-0.1779395E+01)
 number of electron     135.9999994 magnetization       0.2982574
 augmentation part       -7.8975834 magnetization       1.0971458

 Broyden mixing:
  rms(total) = 0.32104E+02    rms(broyden)= 0.32104E+02
  rms(prec ) = 0.32112E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6626
  1.9826  1.9826  1.3470  1.3470  0.8357  0.8357  0.5490  0.7909  0.7909  0.4487
  0.4487  0.5172  0.4799  0.4799  0.3115  0.3115  0.3096  0.3096  0.2489  0.2489
  0.2509  0.2509  0.1610

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2723.66916022
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -268.06540535
  PAW double counting   =   4596243.95554798 -4595692.49891615
  entropy T*S    EENTRO =        -0.00594127
  eigenvalues    EBANDS =      -742.09970831
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       930.60863826 eV

  energy without entropy =      930.61457953  energy(sigma->0) =      930.61061868


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




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



 eigenvalue-minimisations  :  1888
 total energy-change (2. order) :-0.1321783E+01  (-0.5835495E+00)
 number of electron     135.9999993 magnetization       0.2845032
 augmentation part       -7.9005002 magnetization      -0.0275748

 Broyden mixing:
  rms(total) = 0.31646E+02    rms(broyden)= 0.31646E+02
  rms(prec ) = 0.31652E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6350
  1.9825  1.9825  1.3468  1.3468  0.8352  0.8352  0.5490  0.7917  0.7917  0.4487
  0.4487  0.4797  0.4797  0.5169  0.3114  0.3114  0.3100  0.3100  0.2491  0.2491
  0.2533  0.2533  0.0085  0.1488

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2723.31571478
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -268.51592117
  PAW double counting   =   4706147.02962891 -4705595.53163890
  entropy T*S    EENTRO =         0.00757974
  eigenvalues    EBANDS =      -743.37929967
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       929.28685571 eV

  energy without entropy =      929.27927597  energy(sigma->0) =      929.28432913


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




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



 eigenvalue-minimisations  :  2008
 total energy-change (2. order) : 0.2996689E+00  (-0.2872739E-01)
 number of electron     135.9999993 magnetization       0.2988556
 augmentation part       -7.9037750 magnetization      -0.0519110

 Broyden mixing:
  rms(total) = 0.31562E+02    rms(broyden)= 0.31562E+02
  rms(prec ) = 0.31568E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6431
  2.0120  2.0120  1.3652  1.3652  0.8444  0.8444  0.5494  0.7736  0.7736  0.3162
  0.4493  0.4493  0.5158  0.4759  0.4759  0.3262  0.3262  0.2443  0.2443  0.2873
  0.2873  0.3060  0.3060  0.2640  0.2640

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2723.10452768
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -268.37528829
  PAW double counting   =   4701773.43396255 -4701221.93531399
  entropy T*S    EENTRO =         0.01050919
  eigenvalues    EBANDS =      -743.43503876
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       929.58652460 eV

  energy without entropy =      929.57601540  energy(sigma->0) =      929.58302153


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




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



 eigenvalue-minimisations  :  1688
 total energy-change (2. order) : 0.6949654E+00  (-0.5649459E-01)
 number of electron     135.9999993 magnetization       0.7231559
 augmentation part       -7.9079485 magnetization       0.3039577

 Broyden mixing:
  rms(total) = 0.31618E+02    rms(broyden)= 0.31618E+02
  rms(prec ) = 0.31623E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6373
  2.0144  2.0144  1.3596  1.3596  0.8416  0.8416  0.5487  0.7590  0.7590  0.3701
  0.3701  0.4494  0.4494  0.4999  0.4999  0.5013  0.3492  0.3492  0.2442  0.2442
  0.2918  0.2918  0.3007  0.3007  0.2795  0.2795

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2722.56385756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -268.12907090
  PAW double counting   =   4776524.48942133 -4775972.96566267
  entropy T*S    EENTRO =        -0.00440444
  eigenvalues    EBANDS =      -743.53715734
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       930.28148999 eV

  energy without entropy =      930.28589443  energy(sigma->0) =      930.28295814


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




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



 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.7868533E+00  (-0.1557414E+01)
 number of electron     135.9999993 magnetization       1.1562336
 augmentation part       -7.9125869 magnetization       0.0298631

 Broyden mixing:
  rms(total) = 0.30753E+02    rms(broyden)= 0.30753E+02
  rms(prec ) = 0.30759E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6518
  1.9876  1.9876  1.3320  1.3320  0.7492  0.7492  0.8485  0.8485  0.5481  0.7336
  0.7336  0.4505  0.4505  0.5119  0.4491  0.4491  0.3938  0.3938  0.3349  0.3349
  0.3283  0.2957  0.2957  0.2441  0.2441  0.2867  0.2867

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2723.23392208
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -267.08048480
  PAW double counting   =   4891003.83220052 -4890452.30600798
  entropy T*S    EENTRO =        -0.00442213
  eigenvalues    EBANDS =      -743.13124179
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       931.06834331 eV

  energy without entropy =      931.07276545  energy(sigma->0) =      931.06981736


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




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



 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.4474279E+01  (-0.1101355E+01)
 number of electron     135.9999994 magnetization       1.6265495
 augmentation part       -7.9130844 magnetization      -0.1890642

 Broyden mixing:
  rms(total) = 0.30102E+02    rms(broyden)= 0.30102E+02
  rms(prec ) = 0.30107E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6588
  1.9539  1.9539  1.3101  1.3101  0.9521  0.9521  0.8624  0.8624  0.5479  0.7718
  0.7718  0.5156  0.5156  0.4492  0.4492  0.4133  0.4133  0.4628  0.3667  0.3667
  0.2952  0.2952  0.2442  0.2442  0.2949  0.2949  0.2879  0.2879

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2724.67076026
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -263.20207154
  PAW double counting   =   4995482.78631585 -4994931.26356523
  entropy T*S    EENTRO =         0.00309997
  eigenvalues    EBANDS =      -741.10261798
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       935.54262238 eV

  energy without entropy =      935.53952241  energy(sigma->0) =      935.54158906


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




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



 eigenvalue-minimisations  :  1656
 total energy-change (2. order) : 0.4657610E-01  (-0.1300863E+01)
 number of electron     135.9999994 magnetization       1.6722709
 augmentation part       -7.9162832 magnetization      -0.9263869

 Broyden mixing:
  rms(total) = 0.28633E+02    rms(broyden)= 0.28633E+02
  rms(prec ) = 0.28642E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6520
  1.9388  1.9388  1.2939  1.2939  1.0569  1.0569  0.5479  0.8540  0.8540  0.7892
  0.7892  0.4217  0.4217  0.4495  0.4495  0.5152  0.5152  0.4763  0.3490  0.3490
  0.2441  0.2441  0.3080  0.2929  0.2929  0.2937  0.2937  0.2889  0.2889

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2729.57197024
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -262.31951565
  PAW double counting   =   4979912.71887866 -4979361.24018591
  entropy T*S    EENTRO =         0.03058468
  eigenvalues    EBANDS =      -737.02081464
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       935.58919848 eV

  energy without entropy =      935.55861380  energy(sigma->0) =      935.57900359


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




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



 eigenvalue-minimisations  :  1888
 total energy-change (2. order) :-0.6406323E+00  (-0.2874687E+00)
 number of electron     135.9999994 magnetization       1.6753907
 augmentation part       -7.9139195 magnetization      -0.9312100

 Broyden mixing:
  rms(total) = 0.27849E+02    rms(broyden)= 0.27849E+02
  rms(prec ) = 0.27857E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6428
  1.9429  1.9429  1.3048  1.3048  0.9976  0.9976  0.8543  0.8543  0.5480  0.7957
  0.7957  0.4411  0.4411  0.4492  0.4492  0.5134  0.5134  0.4889  0.3771  0.3771
  0.3272  0.2441  0.2441  0.2949  0.2949  0.2973  0.2973  0.2901  0.2901  0.3161

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2729.67358244
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -263.07839179
  PAW double counting   =   4812979.93126711 -4812428.49321948
  entropy T*S    EENTRO =         0.02762170
  eigenvalues    EBANDS =      -736.75735048
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       934.94856621 eV

  energy without entropy =      934.92094450  energy(sigma->0) =      934.93935897


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




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



 eigenvalue-minimisations  :  1976
 total energy-change (2. order) :-0.3307602E-01  (-0.2749876E-01)
 number of electron     135.9999994 magnetization       1.7470885
 augmentation part       -7.9111160 magnetization      -0.8835123

 Broyden mixing:
  rms(total) = 0.27754E+02    rms(broyden)= 0.27754E+02
  rms(prec ) = 0.27762E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6262
  1.9454  1.9454  1.3082  1.3082  0.9969  0.9969  0.8653  0.8653  0.5480  0.7880
  0.7880  0.3683  0.4460  0.4460  0.4491  0.4491  0.5096  0.5096  0.4817  0.3888
  0.3888  0.3261  0.2441  0.2441  0.2950  0.2950  0.2980  0.2980  0.2894  0.2894
  0.0391

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2729.64542324
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -263.08284755
  PAW double counting   =   4807959.80934442 -4807408.37206770
  entropy T*S    EENTRO =         0.02521806
  eigenvalues    EBANDS =      -736.81095538
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       934.91549019 eV

  energy without entropy =      934.89027213  energy(sigma->0) =      934.90708417


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




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



 eigenvalue-minimisations  :  1704
 total energy-change (2. order) : 0.7411855E+00  (-0.1149385E-01)
 number of electron     135.9999994 magnetization       1.8016460
 augmentation part       -7.9145539 magnetization      -0.8392890

 Broyden mixing:
  rms(total) = 0.27582E+02    rms(broyden)= 0.27582E+02
  rms(prec ) = 0.27590E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6249
  1.9372  1.9372  1.3159  1.3159  0.9999  0.9999  0.8686  0.8686  0.6127  0.5473
  0.8147  0.8147  0.4469  0.4469  0.4494  0.4494  0.4885  0.4885  0.4597  0.3592
  0.3592  0.3082  0.3082  0.3206  0.2992  0.2992  0.2441  0.2441  0.2751  0.2751
  0.2211  0.2211

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2729.19078353
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -262.49065175
  PAW double counting   =   4879973.50696151 -4879422.05365977
  entropy T*S    EENTRO =         0.02441989
  eigenvalues    EBANDS =      -737.13183220
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       935.65667573 eV

  energy without entropy =      935.63225584  energy(sigma->0) =      935.64853577


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




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



 eigenvalue-minimisations  :  1712
 total energy-change (2. order) : 0.1281818E+01  (-0.1842226E-01)
 number of electron     135.9999994 magnetization       1.8961327
 augmentation part       -7.9161433 magnetization      -0.7214428

 Broyden mixing:
  rms(total) = 0.27447E+02    rms(broyden)= 0.27447E+02
  rms(prec ) = 0.27455E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6124
  1.9344  1.9344  1.3140  1.3140  0.9957  0.9957  0.8702  0.8702  0.5482  0.8153
  0.8153  0.3658  0.3658  0.4577  0.4577  0.4492  0.4492  0.4892  0.4892  0.4595
  0.3866  0.3866  0.3070  0.3070  0.3191  0.3191  0.2986  0.2986  0.2442  0.2442
  0.2810  0.2810  0.1469

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2728.92795818
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -261.47547005
  PAW double counting   =   4925973.02007592 -4925421.56413208
  entropy T*S    EENTRO =         0.02524456
  eigenvalues    EBANDS =      -737.13148775
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       936.93849400 eV

  energy without entropy =      936.91324944  energy(sigma->0) =      936.93007914


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




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



 eigenvalue-minimisations  :  1560
 total energy-change (2. order) : 0.7843536E+00  (-0.3474200E-01)
 number of electron     135.9999994 magnetization       1.4492275
 augmentation part       -7.9213572 magnetization      -1.1491057

 Broyden mixing:
  rms(total) = 0.27533E+02    rms(broyden)= 0.27533E+02
  rms(prec ) = 0.27542E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6535
  1.9476  1.9476  1.3081  1.3081  1.1768  1.0477  1.0477  0.5477  0.8471  0.8471
  0.8097  0.8097  0.5983  0.5983  0.4926  0.4926  0.4485  0.4485  0.5123  0.5123
  0.4832  0.4461  0.4461  0.3797  0.2442  0.2442  0.2957  0.2957  0.3272  0.3024
  0.3024  0.2856  0.2856  0.1322

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2728.68622979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -260.41235694
  PAW double counting   =   4942373.87908798 -4941822.39378266
  entropy T*S    EENTRO =         0.02207566
  eigenvalues    EBANDS =      -737.67816818
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       937.72284764 eV

  energy without entropy =      937.70077198  energy(sigma->0) =      937.71548909


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




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



 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.5961204E+01  (-0.3342729E+00)
 number of electron     135.9999994 magnetization       1.4017664
 augmentation part       -7.8967937 magnetization      -1.3208956

 Broyden mixing:
  rms(total) = 0.27585E+02    rms(broyden)= 0.27585E+02
  rms(prec ) = 0.27592E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6699
  1.5255  1.9100  1.9100  1.2624  1.2624  1.1976  1.1976  0.5477  0.8725  0.8725
  0.6958  0.6958  0.8255  0.8255  0.5159  0.5159  0.4489  0.4489  0.5083  0.5083
  0.4658  0.4658  0.4580  0.3965  0.3965  0.2442  0.2442  0.3280  0.2954  0.2954
  0.3024  0.3024  0.2858  0.2858  0.1318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2728.87739093
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -266.59474489
  PAW double counting   =   4898395.90940066 -4897844.49011833
  entropy T*S    EENTRO =         0.01851434
  eigenvalues    EBANDS =      -737.19623916
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       931.76164327 eV

  energy without entropy =      931.74312892  energy(sigma->0) =      931.75547182


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




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



 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.1520441E+01  (-0.2315380E+00)
 number of electron     135.9999994 magnetization       1.4437920
 augmentation part       -7.8877987 magnetization      -1.4657155

 Broyden mixing:
  rms(total) = 0.27266E+02    rms(broyden)= 0.27266E+02
  rms(prec ) = 0.27273E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6552
  1.9090  1.9090  1.5388  1.2608  1.2608  1.2224  1.2224  0.5477  0.8761  0.8761
  0.6955  0.6955  0.8248  0.8248  0.5146  0.5146  0.4489  0.4489  0.5024  0.5024
  0.4621  0.4621  0.4626  0.3795  0.3795  0.2442  0.2442  0.3282  0.2953  0.2953
  0.3025  0.3025  0.2859  0.2859  0.1310  0.1310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2729.77779220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -268.21386166
  PAW double counting   =   4953093.71320901 -4952542.31700371
  entropy T*S    EENTRO =         0.00499089
  eigenvalues    EBANDS =      -736.16056141
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       930.24120249 eV

  energy without entropy =      930.23621160  energy(sigma->0) =      930.23953886


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




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



 eigenvalue-minimisations  :  2056
 total energy-change (2. order) : 0.1250983E+01  (-0.4059025E-01)
 number of electron     135.9999994 magnetization       1.4313853
 augmentation part       -7.8830505 magnetization      -1.5381398

 Broyden mixing:
  rms(total) = 0.26739E+02    rms(broyden)= 0.26739E+02
  rms(prec ) = 0.26746E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6440
  1.9118  1.9118  1.5427  1.2608  1.2608  1.2232  1.2232  0.8765  0.8765  0.5477
  0.6911  0.6911  0.8225  0.8225  0.5135  0.5135  0.4489  0.4489  0.5045  0.5045
  0.4646  0.4646  0.4589  0.3907  0.3907  0.3277  0.2954  0.2954  0.2442  0.2442
  0.3025  0.3025  0.2858  0.2858  0.1731  0.1731  0.1318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2730.57359181
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -267.23049796
  PAW double counting   =   4948618.67132548 -4948067.28948746
  entropy T*S    EENTRO =         0.00387195
  eigenvalues    EBANDS =      -735.08165625
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       931.49218552 eV

  energy without entropy =      931.48831358  energy(sigma->0) =      931.49089487


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




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



 eigenvalue-minimisations  :  1904
 total energy-change (2. order) :-0.1583026E+00  (-0.2604364E-02)
 number of electron     135.9999994 magnetization       1.4474304
 augmentation part       -7.8822712 magnetization      -1.5168155

 Broyden mixing:
  rms(total) = 0.26712E+02    rms(broyden)= 0.26712E+02
  rms(prec ) = 0.26719E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6292
  1.9117  1.9117  1.5442  1.2608  1.2608  1.2186  1.2186  0.8756  0.8756  0.5477
  0.6891  0.6891  0.8212  0.8212  0.5130  0.5130  0.4489  0.4489  0.5045  0.5045
  0.4641  0.4641  0.4578  0.3897  0.3897  0.3025  0.3025  0.3277  0.2954  0.2954
  0.2442  0.2442  0.2858  0.2858  0.1829  0.1829  0.0859  0.1318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2730.53899097
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -267.34768667
  PAW double counting   =   4944463.24492472 -4943911.86342942
  entropy T*S    EENTRO =         0.00387590
  eigenvalues    EBANDS =      -735.15703224
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       931.33388290 eV

  energy without entropy =      931.33000700  energy(sigma->0) =      931.33259093


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




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



 eigenvalue-minimisations  :  1592
 total energy-change (2. order) : 0.3783625E+00  (-0.2976189E-02)
 number of electron     135.9999994 magnetization       1.4383739
 augmentation part       -7.8829373 magnetization      -1.5249917

 Broyden mixing:
  rms(total) = 0.26683E+02    rms(broyden)= 0.26683E+02
  rms(prec ) = 0.26691E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6569
  1.6147  1.8717  1.8717  1.2579  1.2579  1.1747  1.1747  0.5477  0.8758  0.8758
  0.7927  0.7927  0.6775  0.6775  0.7946  0.7946  0.5236  0.5236  0.4489  0.4489
  0.5061  0.5061  0.4551  0.4551  0.4706  0.3783  0.3783  0.3792  0.3792  0.2442
  0.2442  0.3271  0.2955  0.2955  0.3023  0.3023  0.2858  0.2858  0.1318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2730.62641425
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -266.97342555
  PAW double counting   =   4934840.92328135 -4934289.54052868
  entropy T*S    EENTRO =         0.00323233
  eigenvalues    EBANDS =      -735.06612139
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       931.71224540 eV

  energy without entropy =      931.70901307  energy(sigma->0) =      931.71116796


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




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



 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.2352735E+01  (-0.2525245E+00)
 number of electron     135.9999994 magnetization       1.6944299
 augmentation part       -7.8775391 magnetization      -1.3362613

 Broyden mixing:
  rms(total) = 0.26516E+02    rms(broyden)= 0.26516E+02
  rms(prec ) = 0.26522E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6649
  1.5871  1.8243  1.8243  1.2573  1.2573  1.3002  1.3002  0.9099  0.9099  0.8949
  0.8949  0.7623  0.7623  0.5477  0.7975  0.7975  0.5240  0.5240  0.4489  0.4489
  0.4930  0.4930  0.4773  0.4773  0.3833  0.3833  0.3969  0.3969  0.4045  0.4045
  0.2442  0.2442  0.3264  0.2956  0.2956  0.3024  0.3024  0.2859  0.2859  0.1318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2731.10816277
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -269.07511539
  PAW double counting   =   5042370.49245432 -5041819.15023901
  entropy T*S    EENTRO =         0.00953732
  eigenvalues    EBANDS =      -734.80118559
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       929.35951046 eV

  energy without entropy =      929.34997314  energy(sigma->0) =      929.35633135


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




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



 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.3818845E+01  (-0.2492108E+00)
 number of electron     135.9999994 magnetization       1.7029925
 augmentation part       -7.8706442 magnetization      -1.5220247

 Broyden mixing:
  rms(total) = 0.25573E+02    rms(broyden)= 0.25573E+02
  rms(prec ) = 0.25579E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6614
  1.5867  1.8278  1.8278  1.2557  1.2557  1.3506  1.3506  0.9326  0.9326  0.8933
  0.8933  0.7691  0.7691  0.5477  0.8044  0.8044  0.5209  0.5209  0.4491  0.4491
  0.5037  0.5037  0.4724  0.4724  0.3873  0.3873  0.4363  0.3798  0.3798  0.3683
  0.3683  0.3289  0.2442  0.2442  0.2955  0.2955  0.3023  0.3023  0.2859  0.2859
  0.1318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2733.69719255
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -266.34144956
  PAW double counting   =   5123193.40717671 -5122642.12812483
  entropy T*S    EENTRO =         0.00905216
  eigenvalues    EBANDS =      -731.06332840
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       933.17835510 eV

  energy without entropy =      933.16930294  energy(sigma->0) =      933.17533771


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




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



 eigenvalue-minimisations  :  1656
 total energy-change (2. order) : 0.7575790E+00  (-0.1812312E+00)
 number of electron     135.9999994 magnetization       1.8691852
 augmentation part       -7.8505512 magnetization      -1.5991807

 Broyden mixing:
  rms(total) = 0.24790E+02    rms(broyden)= 0.24790E+02
  rms(prec ) = 0.24797E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6959
  1.5960  1.7203  1.7203  1.8374  1.8374  1.2516  1.2516  0.9994  0.9994  0.5477
  0.9174  0.9174  0.7143  0.7143  0.8193  0.8193  0.6566  0.6566  0.5340  0.5340
  0.4488  0.4488  0.5109  0.5109  0.4913  0.4913  0.4404  0.4404  0.4354  0.4354
  0.4081  0.4081  0.2442  0.2442  0.3272  0.2955  0.2955  0.3023  0.3023  0.2859
  0.2859  0.1318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2738.30453177
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -265.60327103
  PAW double counting   =   4963554.56197094 -4963003.39545156
  entropy T*S    EENTRO =         0.01695568
  eigenvalues    EBANDS =      -726.33195975
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       933.93593408 eV

  energy without entropy =      933.91897840  energy(sigma->0) =      933.93028219


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




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



 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.2236522E+01  (-0.8343645E+00)
 number of electron     135.9999994 magnetization       2.5913676
 augmentation part       -7.8243651 magnetization      -1.5098298

 Broyden mixing:
  rms(total) = 0.24316E+02    rms(broyden)= 0.24316E+02
  rms(prec ) = 0.24323E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7122
  2.0320  2.0320  1.5840  1.8907  1.8907  1.2508  1.2508  1.0166  1.0166  0.9589
  0.9589  0.5477  0.7038  0.7038  0.7440  0.7440  0.8244  0.8244  0.5301  0.5301
  0.4488  0.4488  0.5001  0.5001  0.5135  0.5135  0.4501  0.4501  0.4120  0.4120
  0.4260  0.3991  0.3991  0.3023  0.3023  0.2442  0.2442  0.3277  0.2955  0.2955
  0.2859  0.2859  0.1318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2743.69906986
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -266.46978059
  PAW double counting   =   4857666.58277397 -4857115.54617851
  entropy T*S    EENTRO =         0.03398537
  eigenvalues    EBANDS =      -722.19453966
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       931.69941231 eV

  energy without entropy =      931.66542694  energy(sigma->0) =      931.68808385


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




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



 eigenvalue-minimisations  :  1720
 total energy-change (2. order) : 0.7391035E+01  (-0.5556422E+00)
 number of electron     135.9999994 magnetization       3.2270219
 augmentation part       -7.8363564 magnetization      -1.0483138

 Broyden mixing:
  rms(total) = 0.23817E+02    rms(broyden)= 0.23817E+02
  rms(prec ) = 0.23824E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7131
  2.1214  2.1214  1.5807  1.9164  1.9164  1.2504  1.2504  1.0268  1.0268  0.9814
  0.9814  0.5477  0.7037  0.7037  0.7597  0.7597  0.8189  0.8189  0.5282  0.5282
  0.4487  0.4487  0.4790  0.4790  0.4987  0.4987  0.4694  0.4694  0.4242  0.4242
  0.4321  0.4321  0.4082  0.4082  0.2442  0.2442  0.3272  0.2955  0.2955  0.3023
  0.3023  0.2859  0.2859  0.1318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2744.95352811
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -259.93351524
  PAW double counting   =   4876109.93255813 -4875558.87815668
  entropy T*S    EENTRO =         0.03828877
  eigenvalues    EBANDS =      -720.10742084
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       939.09044761 eV

  energy without entropy =      939.05215884  energy(sigma->0) =      939.07768469


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




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



 eigenvalue-minimisations  :  1472
 total energy-change (2. order) : 0.1336901E+02  (-0.4067062E+02)
 number of electron     135.9999992 magnetization       9.7152812
 augmentation part       -7.7375724 magnetization       4.4090542

 Broyden mixing:
  rms(total) = 0.23579E+02    rms(broyden)= 0.23579E+02
  rms(prec ) = 0.23583E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6990
  2.3439  1.8913  1.8913  1.7866  1.7866  1.2025  1.2025  0.7547  0.7547  0.9500
  0.9500  0.5289  0.5289  0.6079  0.6079  0.4362  0.4362  0.6188  0.6188  0.6583
  0.6583  0.4905  0.4905  0.5514  0.5514  0.2751  0.2751  0.0583  0.4795  0.4795
  0.4178  0.4178  0.1344  0.2561  0.2561  0.3658  0.3658  0.2611  0.2828  0.3365

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2747.62124299
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -254.08048616
  PAW double counting   =   4819411.36269885 -4818854.89687173
  entropy T*S    EENTRO =         0.02589397
  eigenvalues    EBANDS =      -715.32275779
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       952.45945572 eV

  energy without entropy =      952.43356175  energy(sigma->0) =      952.45082439


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




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



 eigenvalue-minimisations  :  1528
 total energy-change (2. order) : 0.1224026E+03  (-0.1983090E+02)
 number of electron     135.9999990 magnetization      10.0503947
 augmentation part       -7.6732359 magnetization       5.5952514

 Broyden mixing:
  rms(total) = 0.40846E+02    rms(broyden)= 0.40846E+02
  rms(prec ) = 0.40879E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6988
  2.3446  2.3446  1.9056  1.9056  1.7173  1.2413  1.2413  0.7196  0.7196  0.9545
  0.9545  0.3889  0.3889  0.7262  0.7262  0.5919  0.5919  0.5044  0.5044  0.6381
  0.6381  0.2804  0.2804  0.0494  0.4514  0.4514  0.5073  0.5073  0.1372  0.4637
  0.4637  0.3227  0.3227  0.2402  0.2402  0.3947  0.3947  0.2912  0.3382  0.3832
  0.3832

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2812.76821603
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -119.94669047
  PAW double counting   =   6787170.46860352 -6786623.64534120
  entropy T*S    EENTRO =         0.00998573
  eigenvalues    EBANDS =      -652.24849713
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1074.86206600 eV

  energy without entropy =     1074.85208027  energy(sigma->0) =     1074.85873742


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




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



 eigenvalue-minimisations  :  1840
 total energy-change (2. order) : 0.1261593E+02  (-0.3592699E+01)
 number of electron     135.9999991 magnetization      10.0081717
 augmentation part       -7.6856679 magnetization       3.7419787

 Broyden mixing:
  rms(total) = 0.46521E+02    rms(broyden)= 0.46521E+02
  rms(prec ) = 0.46547E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6903
  2.3604  2.3604  1.9245  1.9245  1.7371  1.1898  1.1898  0.6105  0.7848  0.7848
  0.9581  0.9581  0.7272  0.7272  0.1988  0.5845  0.5845  0.5322  0.5322  0.6202
  0.6202  0.2821  0.2821  0.4723  0.4723  0.5201  0.5201  0.0518  0.1054  0.2838
  0.2838  0.4480  0.4480  0.4265  0.4265  0.2228  0.2228  0.2252  0.3715  0.3715
  0.3004  0.3464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2818.43404660
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.70540580
  PAW double counting   =   7225311.41405947 -7224765.30620603
  entropy T*S    EENTRO =         0.01617524
  eigenvalues    EBANDS =      -648.49880569
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1087.47799217 eV

  energy without entropy =     1087.46181693  energy(sigma->0) =     1087.47260042


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




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



 eigenvalue-minimisations  :  2128
 total energy-change (2. order) : 0.7088469E+00  (-0.4444070E+00)
 number of electron     135.9999991 magnetization       9.8272694
 augmentation part       -7.6952489 magnetization       3.7362933

 Broyden mixing:
  rms(total) = 0.47839E+02    rms(broyden)= 0.47839E+02
  rms(prec ) = 0.47866E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6739
  2.3576  2.3576  1.9285  1.9285  1.7413  1.1991  1.1991  0.6410  0.7632  0.7632
  0.9592  0.9592  0.7223  0.7223  0.1738  0.5858  0.5858  0.5305  0.5305  0.6187
  0.6187  0.0051  0.2802  0.2802  0.4723  0.4723  0.5161  0.5161  0.0514  0.2740
  0.2740  0.4484  0.4484  0.4256  0.4256  0.1342  0.2236  0.2236  0.3712  0.3712
  0.3465  0.3027  0.2280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2818.22592330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -101.02120157
  PAW double counting   =   7257541.38376447 -7256997.53784136
  entropy T*S    EENTRO =         0.01929111
  eigenvalues    EBANDS =      -649.42347183
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1088.18683910 eV

  energy without entropy =     1088.16754799  energy(sigma->0) =     1088.18040873


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




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



 eigenvalue-minimisations  :  2096
 total energy-change (2. order) :-0.3259486E+05  (-0.2874838E+05)
 number of electron     136.0000027 magnetization       9.7162351
 augmentation part       -8.9799968 magnetization     -13.7198768

 Broyden mixing:
  rms(total) = 0.69316E+03    rms(broyden)= 0.69316E+03
  rms(prec ) = 0.69317E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6593
  2.3766  2.3766  1.9199  1.9199  1.7264  1.2101  1.2101  0.6236  0.7645  0.7645
  0.9659  0.9659  0.7239  0.7239  0.5847  0.5847  0.2027  0.5288  0.5288  0.6192
  0.6192  0.4723  0.4723  0.5086  0.5086  0.2811  0.2811  0.4548  0.4548  0.0010
  0.4176  0.4176  0.2770  0.2770  0.0655  0.0655  0.1010  0.3718  0.3718  0.3570
  0.2952  0.2300  0.2300  0.1592

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2818.03718147
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -105.20316575
  PAW double counting   =   7225942.87776299 -7227906.01394210
  entropy T*S    EENTRO =        -0.03213845
  eigenvalues    EBANDS =    -30733.25566369
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =    -31506.67210688 eV

  energy without entropy =   -31506.63996844  energy(sigma->0) =   -31506.66139407


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




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



 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.3269578E+05  (-0.2767751E+03)
 number of electron     136.0000022 magnetization      12.0594830
 augmentation part       -7.2048393 magnetization     -11.3252856

 Broyden mixing:
  rms(total) = 0.41751E+02    rms(broyden)= 0.41750E+02
  rms(prec ) = 0.41784E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6193
  2.2123  2.2123  1.5612  1.5612  1.0366  1.4606  0.9235  0.9235  0.6424  0.6424
  0.7963  0.7963  0.7204  0.7204  0.5094  0.5094  0.1441  0.5814  0.5814  0.5086
  0.5086  0.5599  0.4471  0.4471  0.2315  0.2315  0.0548  0.0548  0.0008  0.0538
  0.0728  0.3111  0.3111  0.2743  0.2743  0.2450  0.3129  0.4739  0.4512  0.4129

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2818.31313333
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -106.62859892
  PAW double counting   =   7234412.42584933 -7233858.52575942
  entropy T*S    EENTRO =        -0.03491785
  eigenvalues    EBANDS =      -552.80961617
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1189.10604521 eV

  energy without entropy =     1189.14096306  energy(sigma->0) =     1189.11768449


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




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



 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1794711E+01  (-0.5992101E+02)
 number of electron     136.0000001 magnetization      12.1170290
 augmentation part       -7.5054443 magnetization      -5.6627116

 Broyden mixing:
  rms(total) = 0.29305E+02    rms(broyden)= 0.29304E+02
  rms(prec ) = 0.29346E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6154
  2.1621  2.1621  1.5016  1.5016  1.1077  1.5906  0.9752  0.9752  0.6497  0.6497
  0.7139  0.7139  0.7881  0.7881  0.3366  0.5098  0.5098  0.5046  0.5046  0.5514
  0.5514  0.5123  0.5123  0.1387  0.1387  0.4940  0.4557  0.4557  0.3236  0.3236
  0.0007  0.0455  0.0455  0.1329  0.1329  0.2706  0.2706  0.2967  0.2967  0.3233
  0.3121

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2771.78231044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -68.83284237
  PAW double counting   =   7534913.58766867 -7534363.89727457
  entropy T*S    EENTRO =         0.02564055
  eigenvalues    EBANDS =      -631.19234730
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1190.90075612 eV

  energy without entropy =     1190.87511557  energy(sigma->0) =     1190.89220927


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




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



 eigenvalue-minimisations  :  2008
 total energy-change (2. order) :-0.4414334E+02  (-0.3682022E+02)
 number of electron     135.9999987 magnetization      12.0563382
 augmentation part       -7.5906415 magnetization       1.5542211

 Broyden mixing:
  rms(total) = 0.17347E+02    rms(broyden)= 0.17347E+02
  rms(prec ) = 0.17406E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6144
  2.1388  2.1388  1.1104  1.5216  1.5216  1.6866  0.9776  0.9776  0.6337  0.6337
  0.7204  0.7204  0.7872  0.7872  0.3214  0.4470  0.4470  0.1901  0.1901  0.6027
  0.6027  0.3987  0.3987  0.5041  0.5041  0.5416  0.5416  0.0007  0.0456  0.0456
  0.1193  0.1193  0.3739  0.3739  0.2540  0.2540  0.3682  0.3682  0.3109  0.3459
  0.3459  0.4359

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2761.84247425
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -89.62317553
  PAW double counting   =   7615736.98943938 -7615181.88914645
  entropy T*S    EENTRO =         0.01704717
  eigenvalues    EBANDS =      -669.88649221
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1146.75741969 eV

  energy without entropy =     1146.74037252  energy(sigma->0) =     1146.75173730


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




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



 eigenvalue-minimisations  :  1928
 total energy-change (2. order) :-0.4769909E+02  (-0.1377501E+02)
 number of electron     135.9999990 magnetization      12.2811127
 augmentation part       -7.6971862 magnetization       6.4413301

 Broyden mixing:
  rms(total) = 0.24465E+02    rms(broyden)= 0.24465E+02
  rms(prec ) = 0.24514E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6151
  2.2113  2.2113  1.3914  1.5522  1.5522  1.6679  0.9768  0.9768  0.6113  0.6113
  0.7295  0.7295  0.8146  0.8146  0.3945  0.3945  0.6054  0.6054  0.4666  0.4666
  0.2240  0.2240  0.1390  0.5141  0.5141  0.5346  0.5346  0.4239  0.4239  0.3565
  0.3565  0.4013  0.4013  0.0009  0.0410  0.0410  0.1294  0.1294  0.2723  0.2723
  0.2269  0.2269  0.2769

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2779.92287003
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -115.88868146
  PAW double counting   =   7754240.13455320 -7753690.99507271
  entropy T*S    EENTRO =        -0.00384475
  eigenvalues    EBANDS =      -667.25798022
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1099.05832561 eV

  energy without entropy =     1099.06217036  energy(sigma->0) =     1099.05960719


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




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



 eigenvalue-minimisations  :  2360
 total energy-change (2. order) :-0.1914821E+04  (-0.1773716E+04)
 number of electron     135.9999997 magnetization      12.2807770
 augmentation part       -7.5999431 magnetization       3.9812019

 Broyden mixing:
  rms(total) = 0.68025E+03    rms(broyden)= 0.68025E+03
  rms(prec ) = 0.68025E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6013
  2.2122  2.2122  1.3974  1.5517  1.5517  1.6684  0.9770  0.9770  0.6113  0.6113
  0.7298  0.7298  0.8148  0.8148  0.3940  0.3940  0.6052  0.6052  0.4667  0.4667
  0.2244  0.2244  0.1383  0.5142  0.5142  0.5343  0.5343  0.4248  0.4248  0.3559
  0.3559  0.4014  0.4014  0.2720  0.2720  0.2773  0.2265  0.2265  0.1294  0.1294
  0.0410  0.0410  0.0008  0.0000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2786.75690677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -112.91603310
  PAW double counting   =   7808997.52559716 -7808471.21411131
  entropy T*S    EENTRO =        -0.00078398
  eigenvalues    EBANDS =     -2555.39308019
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -815.76309662 eV

  energy without entropy =     -815.76231264  energy(sigma->0) =     -815.76283529


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




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



 eigenvalue-minimisations  :  1952
 total energy-change (2. order) :-0.4973085E+03  (-0.5857907E+03)
 number of electron     135.9999993 magnetization      15.2826320
 augmentation part       -7.3918336 magnetization      11.6934164

 Broyden mixing:
  rms(total) = 0.80984E+03    rms(broyden)= 0.80984E+03
  rms(prec ) = 0.80984E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5466
  2.1416  1.9964  1.1051  1.3437  1.3437  0.9170  0.9170  0.9627  0.9627  0.4867
  0.4867  0.6874  0.6874  0.4702  0.4702  0.5070  0.5070  0.1541  0.1541  0.2934
  0.2934  0.5780  0.5160  0.5160  0.4471  0.4471  0.3709  0.3709  0.2905  0.2905
  0.2453  0.2453  0.2443  0.2443  0.0744  0.0744  0.0195  0.0013  0.0001  0.0001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2786.77641887
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -110.65325002
  PAW double counting   =   7808901.68084127 -7808374.36249451
  entropy T*S    EENTRO =        -0.01868591
  eigenvalues    EBANDS =     -3055.93376357
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1313.07155004 eV

  energy without entropy =    -1313.05286413  energy(sigma->0) =    -1313.06532141


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




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



 eigenvalue-minimisations  :  1712
 total energy-change (2. order) : 0.2426334E+04  (-0.3906820E+03)
 number of electron     135.9999993 magnetization      22.3174129
 augmentation part       -7.7907072 magnetization      18.4783628

 Broyden mixing:
  rms(total) = 0.26976E+02    rms(broyden)= 0.26965E+02
  rms(prec ) = 0.26996E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5383
  2.0531  1.9846  1.4123  1.4123  0.6209  0.9162  0.9162  0.9069  0.9069  0.4321
  0.4321  0.3738  0.7294  0.7294  0.4504  0.4504  0.5591  0.5591  0.6011  0.4218
  0.4218  0.5188  0.5188  0.4449  0.4449  0.4047  0.4047  0.2680  0.2680  0.2716
  0.2716  0.3054  0.2101  0.2101  0.0792  0.0792  0.0396  0.0396  0.0007  0.0001
  0.0001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2757.06776989
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -102.20953163
  PAW double counting   =   6459575.56065958 -6459028.98345647
  entropy T*S    EENTRO =        -0.01335910
  eigenvalues    EBANDS =      -687.01652870
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1113.26223538 eV

  energy without entropy =     1113.27559448  energy(sigma->0) =     1113.26668841


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




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



 eigenvalue-minimisations  :  1936
 total energy-change (2. order) :-0.1241650E+03  (-0.1253168E+03)
 number of electron     136.0000044 magnetization      22.4775688
 augmentation part       -8.2191952 magnetization      23.2734689

 Broyden mixing:
  rms(total) = 0.50904E+02    rms(broyden)= 0.50903E+02
  rms(prec ) = 0.50960E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5312
  2.0506  1.9903  1.4332  1.4332  0.5694  0.5694  0.9172  0.9172  0.9295  0.9295
  0.3691  0.3691  0.7223  0.7223  0.5731  0.5731  0.4640  0.4640  0.6000  0.4059
  0.4059  0.5142  0.5142  0.4259  0.4259  0.4240  0.4240  0.0764  0.2702  0.2702
  0.2866  0.2866  0.2809  0.2252  0.2252  0.0474  0.0474  0.0784  0.0784  0.0006
  0.0001  0.0001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2791.81901612
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -41.89219521
  PAW double counting   =   6089213.75211457 -6088688.82464059
  entropy T*S    EENTRO =        -0.00868900
  eigenvalues    EBANDS =      -815.10255781
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       989.09723743 eV

  energy without entropy =      989.10592642  energy(sigma->0) =      989.10013376


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




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



 eigenvalue-minimisations  :  2160
 total energy-change (2. order) : 0.1519410E+03  (-0.6482248E+02)
 number of electron     136.0000001 magnetization      23.5371759
 augmentation part       -7.6072141 magnetization      20.8428090

 Broyden mixing:
  rms(total) = 0.40871E+02    rms(broyden)= 0.40871E+02
  rms(prec ) = 0.40936E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5384
  2.0840  1.9605  1.5477  1.5477  0.9390  0.9390  0.6146  0.6146  0.8997  0.8997
  0.7179  0.7179  0.7493  0.7493  0.3698  0.3698  0.5334  0.5334  0.6459  0.4609
  0.4609  0.4964  0.4964  0.4714  0.4714  0.3459  0.3459  0.3155  0.3155  0.2433
  0.2433  0.2468  0.2468  0.2148  0.0580  0.0551  0.0551  0.0800  0.0800  0.0158
  0.0006  0.0001  0.0001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2791.72840377
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -40.92128422
  PAW double counting   =   6067464.92967452 -6066919.99198357
  entropy T*S    EENTRO =        -0.01110280
  eigenvalues    EBANDS =      -684.23088545
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1141.03823628 eV

  energy without entropy =     1141.04933909  energy(sigma->0) =     1141.04193722


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




----------------------------------------- Iteration    1(  64)  ---------------------------------------



 eigenvalue-minimisations  :  2072
 total energy-change (2. order) : 0.4005760E+02  (-0.7085080E+01)
 number of electron     135.9999995 magnetization      23.6134443
 augmentation part       -7.4989514 magnetization      20.2428864

 Broyden mixing:
  rms(total) = 0.46192E+02    rms(broyden)= 0.46192E+02
  rms(prec ) = 0.46274E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5286
  2.0789  1.9103  1.5464  1.5464  1.1184  0.6422  0.6422  0.9283  0.9283  0.7142
  0.7142  0.7382  0.7382  0.3777  0.3777  0.5379  0.5379  0.6910  0.6910  0.4606
  0.4606  0.4996  0.4996  0.4779  0.4779  0.3531  0.3531  0.3168  0.3168  0.2424
  0.2424  0.2505  0.2505  0.0844  0.0844  0.2070  0.0905  0.0515  0.0515  0.0124
  0.0124  0.0009  0.0003  0.0000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2791.86691628
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -33.09851829
  PAW double counting   =   5779435.71507595 -5778851.09778073
  entropy T*S    EENTRO =         0.01566334
  eigenvalues    EBANDS =      -691.56391396
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1181.09583160 eV

  energy without entropy =     1181.08016826  energy(sigma->0) =     1181.09061049


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




----------------------------------------- Iteration    1(  65)  ---------------------------------------



 eigenvalue-minimisations  :  1944
 total energy-change (2. order) :-0.2997483E+02  (-0.2295749E+01)
 number of electron     135.9999997 magnetization      17.5405558
 augmentation part       -7.5479069 magnetization      14.9002347

 Broyden mixing:
  rms(total) = 0.43915E+02    rms(broyden)= 0.43915E+02
  rms(prec ) = 0.44010E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4944
  2.3278  1.7204  1.3732  1.3732  0.9672  0.9672  0.5816  0.4556  0.4556  0.5618
  0.5618  0.6283  0.6283  0.5111  0.5111  0.4099  0.4099  0.6225  0.1309  0.1592
  0.1592  0.5187  0.5187  0.3340  0.3340  0.4408  0.4408  0.4365  0.2189  0.2189
  0.2475  0.2475  0.1028  0.1028  0.0614  0.0265  0.0080  0.0011  0.0001  0.0000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2794.11754211
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.25593613
  PAW double counting   =   5984775.94858843 -5984225.98585773
  entropy T*S    EENTRO =         0.01345830
  eigenvalues    EBANDS =      -693.47392892
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1151.12100342 eV

  energy without entropy =     1151.10754511  energy(sigma->0) =     1151.11651732


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




----------------------------------------- Iteration    1(  66)  ---------------------------------------



 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.5189028E+02  (-0.1792128E+02)
 number of electron     135.9999994 magnetization      11.7518262
 augmentation part       -7.7308249 magnetization      10.3988127

 Broyden mixing:
  rms(total) = 0.31283E+02    rms(broyden)= 0.31283E+02
  rms(prec ) = 0.31317E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5008
  2.3479  1.6939  1.3132  1.3132  0.9549  0.9549  0.5782  0.6119  0.6119  0.4241
  0.4241  0.5820  0.5820  0.6706  0.6706  0.6082  0.6082  0.1750  0.3475  0.3475
  0.4683  0.4683  0.5009  0.5009  0.4543  0.3960  0.3399  0.3399  0.1836  0.1836
  0.2101  0.2101  0.1690  0.1193  0.0742  0.0594  0.0277  0.0029  0.0029  0.0001
  0.0001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2751.43926748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -109.74861889
  PAW double counting   =   6435192.09401343 -6434642.49668949
  entropy T*S    EENTRO =         0.03333669
  eigenvalues    EBANDS =      -702.20427449
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1099.23072135 eV

  energy without entropy =     1099.19738466  energy(sigma->0) =     1099.21960912


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




----------------------------------------- Iteration    1(  67)  ---------------------------------------



 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1144022E+02  (-0.1293214E+02)
 number of electron     135.9999993 magnetization      10.8409748
 augmentation part       -7.8926559 magnetization       9.6946832

 Broyden mixing:
  rms(total) = 0.23020E+02    rms(broyden)= 0.23020E+02
  rms(prec ) = 0.23057E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5116
  2.3786  1.7026  1.5887  1.5887  0.6016  0.7416  0.7416  0.8809  0.8809  0.3972
  0.3972  0.5501  0.5501  0.6541  0.6541  0.6636  0.6636  0.1617  0.3307  0.3307
  0.4821  0.4821  0.5100  0.5100  0.2139  0.2139  0.4528  0.3919  0.3439  0.3439
  0.2339  0.2339  0.1640  0.1640  0.1197  0.0728  0.0604  0.0283  0.0028  0.0028
  0.0001  0.0001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2760.37673724
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -128.72350052
  PAW double counting   =   6253959.22638275 -6253407.59945146
  entropy T*S    EENTRO =        -0.01099184
  eigenvalues    EBANDS =      -687.71742162
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1087.79050165 eV

  energy without entropy =     1087.80149349  energy(sigma->0) =     1087.79416560


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




----------------------------------------- Iteration    1(  68)  ---------------------------------------



 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.1743735E+02  (-0.6035093E+01)
 number of electron     135.9999992 magnetization      10.8356129
 augmentation part       -7.8345456 magnetization       7.8047449

 Broyden mixing:
  rms(total) = 0.25427E+02    rms(broyden)= 0.25427E+02
  rms(prec ) = 0.25450E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5152
  2.4408  1.7298  1.6396  1.6396  0.8929  0.8929  0.7270  0.9017  0.9017  0.5807
  0.5807  0.6040  0.6040  0.6556  0.6556  0.4181  0.4181  0.2619  0.2513  0.2513
  0.4797  0.4797  0.5160  0.5160  0.4534  0.3594  0.3594  0.2728  0.2728  0.3599
  0.2221  0.2197  0.2197  0.1126  0.1126  0.0624  0.0180  0.0180  0.0243  0.0243
  0.0043  0.0002  0.0002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2774.02799970
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -119.41764966
  PAW double counting   =   6400831.44363885 -6400273.49186544
  entropy T*S    EENTRO =         0.00947576
  eigenvalues    EBANDS =      -672.27996517
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1105.22785621 eV

  energy without entropy =     1105.21838046  energy(sigma->0) =     1105.22469763


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




----------------------------------------- Iteration    1(  69)  ---------------------------------------



 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.4001783E+01  (-0.4510474E+02)
 number of electron     135.9999987 magnetization      10.8546041
 augmentation part       -8.8933772 magnetization       8.7799134

 Broyden mixing:
  rms(total) = 0.44608E+03    rms(broyden)= 0.44608E+03
  rms(prec ) = 0.44608E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5040
  2.4409  1.7300  1.6402  1.6402  0.7267  0.8929  0.8929  0.9026  0.9026  0.5808
  0.5808  0.6033  0.6033  0.6553  0.6553  0.4183  0.4183  0.2622  0.2514  0.2514
  0.4795  0.4795  0.5160  0.5160  0.4532  0.3595  0.3595  0.2728  0.2728  0.3607
  0.2221  0.2198  0.2198  0.1121  0.1121  0.0626  0.0246  0.0246  0.0274  0.0274
  0.0027  0.0027  0.0000  0.0000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2773.88764194
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -119.82459251
  PAW double counting   =   6398451.17837463 -6397839.60026749
  entropy T*S    EENTRO =         0.00645528
  eigenvalues    EBANDS =      -721.63491036
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1109.22963920 eV

  energy without entropy =     1109.22318392  energy(sigma->0) =     1109.22748744


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




----------------------------------------- Iteration    1(  70)  ---------------------------------------



 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.2993506E-01  (-0.2917913E+02)
 number of electron     135.9999994 magnetization       6.0417691
 augmentation part       -7.8368020 magnetization       2.2836896

 Broyden mixing:
  rms(total) = 0.24965E+02    rms(broyden)= 0.24965E+02
  rms(prec ) = 0.24989E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4877
  1.8800  1.5533  1.5533  1.4960  0.9423  0.9423  0.8786  0.5336  0.5336  0.7256
  0.7256  0.3895  0.4832  0.4832  0.5772  0.5772  0.5398  0.5398  0.4888  0.4888
  0.4004  0.4004  0.2034  0.2034  0.3789  0.3375  0.2682  0.2682  0.1842  0.1842
  0.0587  0.0587  0.0584  0.0584  0.0842  0.0137  0.0137  0.0000  0.0000  0.0000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2773.74757774
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -120.10380006
  PAW double counting   =   6390218.34245428 -6389662.24260390
  entropy T*S    EENTRO =         0.01960156
  eigenvalues    EBANDS =      -666.06059159
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1109.19970413 eV

  energy without entropy =     1109.18010257  energy(sigma->0) =     1109.19317028


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




----------------------------------------- Iteration    1(  71)  ---------------------------------------



 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1391462E+03  (-0.3289962E+02)
 number of electron     135.9999993 magnetization       5.7838095
 augmentation part       -7.7794427 magnetization       4.1143106

 Broyden mixing:
  rms(total) = 0.32392E+02    rms(broyden)= 0.32392E+02
  rms(prec ) = 0.32408E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4970
  1.8760  1.6453  1.5869  1.5869  1.0612  0.9163  0.9163  0.6198  0.6198  0.7463
  0.7463  0.3484  0.2191  0.2191  0.4397  0.4397  0.5848  0.5848  0.4260  0.4260
  0.5430  0.5315  0.4654  0.4654  0.4104  0.3302  0.3302  0.3110  0.3110  0.1662
  0.1662  0.0556  0.0556  0.0595  0.0595  0.0820  0.0131  0.0131  0.0002  0.0000
  0.0000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2739.37022362
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -242.02040817
  PAW double counting   =   5051233.94707406 -5050683.27273553
  entropy T*S    EENTRO =        -0.00526928
  eigenvalues    EBANDS =      -712.21720075
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       970.05345829 eV

  energy without entropy =      970.05872757  energy(sigma->0) =      970.05521472


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




----------------------------------------- Iteration    1(  72)  ---------------------------------------



 eigenvalue-minimisations  :  1960
 total energy-change (2. order) : 0.1439598E+02  (-0.1199352E+02)
 number of electron     135.9999990 magnetization       5.4338564
 augmentation part       -7.8168469 magnetization       3.0148685

 Broyden mixing:
  rms(total) = 0.34030E+02    rms(broyden)= 0.34030E+02
  rms(prec ) = 0.34042E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5029
  2.0929  1.7791  1.4703  1.4703  1.0248  0.7200  0.7200  0.9057  0.9057  0.7628
  0.7628  0.2226  0.2226  0.1807  0.6007  0.6007  0.5230  0.5230  0.5224  0.5224
  0.5635  0.5338  0.3893  0.3893  0.4208  0.4208  0.2225  0.2225  0.3815  0.2941
  0.2286  0.1349  0.1202  0.0565  0.0565  0.0261  0.0261  0.0629  0.0393  0.0001
  0.0000  0.0000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2742.10114111
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -227.55382378
  PAW double counting   =   5093480.93477223 -5092930.25497310
  entropy T*S    EENTRO =        -0.05742505
  eigenvalues    EBANDS =      -709.51018908
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       984.44944170 eV

  energy without entropy =      984.50686674  energy(sigma->0) =      984.46858338


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




----------------------------------------- Iteration    1(  73)  ---------------------------------------



 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.1694434E+02  (-0.5075025E+01)
 number of electron     135.9999992 magnetization       4.1744906
 augmentation part       -7.8076329 magnetization       2.9201586

 Broyden mixing:
  rms(total) = 0.33428E+02    rms(broyden)= 0.33428E+02
  rms(prec ) = 0.33449E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5140
  2.2733  1.8932  1.3646  1.3646  1.0056  1.0056  1.0251  0.8313  0.8313  0.5671
  0.5671  0.6580  0.6580  0.4611  0.4611  0.2417  0.2109  0.2109  0.5939  0.5939
  0.4071  0.4071  0.5048  0.5048  0.5419  0.5144  0.3951  0.3951  0.3388  0.2842
  0.2842  0.1666  0.1666  0.0633  0.0633  0.0979  0.0545  0.0545  0.0189  0.0189
  0.0001  0.0000  0.0000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2750.51254223
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -207.94425750
  PAW double counting   =   5233634.32378443 -5233083.88047430
  entropy T*S    EENTRO =         0.00099213
  eigenvalues    EBANDS =      -703.58593856
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1001.39378554 eV

  energy without entropy =     1001.39279341  energy(sigma->0) =     1001.39345483


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




----------------------------------------- Iteration    1(  74)  ---------------------------------------



 eigenvalue-minimisations  :  1688
 total energy-change (2. order) : 0.7559460E+01  (-0.2108490E+01)
 number of electron     135.9999991 magnetization       4.1766538
 augmentation part       -7.8201334 magnetization       1.6401815

 Broyden mixing:
  rms(total) = 0.29057E+02    rms(broyden)= 0.29057E+02
  rms(prec ) = 0.29070E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5119
  2.3709  1.9025  1.1859  1.1859  0.9817  0.9817  0.8923  0.8923  1.0161  0.5619
  0.5619  0.3236  0.3236  0.7091  0.7091  0.1918  0.4892  0.4892  0.5861  0.5861
  0.5541  0.5541  0.5082  0.5082  0.3300  0.3300  0.4482  0.4482  0.3865  0.3865
  0.2063  0.2063  0.2174  0.0746  0.0746  0.0306  0.0306  0.1042  0.1042  0.0395
  0.0395  0.0000  0.0000  0.0000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2763.15686131
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -198.93310162
  PAW double counting   =   5401927.75915689 -5401377.58746060
  entropy T*S    EENTRO =        -0.00837153
  eigenvalues    EBANDS =      -692.11233800
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1008.95324541 eV

  energy without entropy =     1008.96161694  energy(sigma->0) =     1008.95603592


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




----------------------------------------- Iteration    1(  75)  ---------------------------------------



 eigenvalue-minimisations  :  1944
 total energy-change (2. order) :-0.6535616E+00  (-0.6793305E+00)
 number of electron     135.9999991 magnetization       5.2934714
 augmentation part       -7.8317510 magnetization       2.4966010

 Broyden mixing:
  rms(total) = 0.29535E+02    rms(broyden)= 0.29535E+02
  rms(prec ) = 0.29552E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5014
  2.5231  1.8149  1.4003  1.4003  1.0992  1.0992  0.9453  0.7124  0.7124  0.3466
  0.5223  0.5223  0.6247  0.5125  0.5125  0.5534  0.5534  0.4868  0.4695  0.4695
  0.3441  0.3441  0.1554  0.2863  0.2863  0.2327  0.2327  0.2186  0.1901  0.0850
  0.0850  0.0798  0.0837  0.0837  0.0275  0.0196  0.0196  0.0000  0.0000  0.0000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2763.19180170
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -198.52654822
  PAW double counting   =   5357753.85649807 -5357203.76487305
  entropy T*S    EENTRO =         0.00476414
  eigenvalues    EBANDS =      -693.07057699
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1008.29968383 eV

  energy without entropy =     1008.29491969  energy(sigma->0) =     1008.29809578


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




----------------------------------------- Iteration    1(  76)  ---------------------------------------



 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.2846263E+02  (-0.3071123E+01)
 number of electron     135.9999993 magnetization       5.1409628
 augmentation part       -7.8073356 magnetization       3.3281890

 Broyden mixing:
  rms(total) = 0.28844E+02    rms(broyden)= 0.28844E+02
  rms(prec ) = 0.28856E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4985
  2.5000  1.8756  1.3725  1.3725  1.0835  1.0835  1.0099  0.7148  0.7148  0.3516
  0.5231  0.5231  0.5811  0.5811  0.6071  0.5856  0.5144  0.5144  0.4916  0.4521
  0.3577  0.3577  0.1569  0.2882  0.2882  0.2781  0.2781  0.1974  0.1409  0.1409
  0.1026  0.1026  0.0597  0.0968  0.0620  0.0385  0.0385  0.0023  0.0003  0.0000
  0.0000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2754.46706521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -228.95076309
  PAW double counting   =   5375087.75091406 -5374537.36546941
  entropy T*S    EENTRO =        -0.05391044
  eigenvalues    EBANDS =      -700.06887483
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       979.83705266 eV

  energy without entropy =      979.89096310  energy(sigma->0) =      979.85502281


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




----------------------------------------- Iteration    1(  77)  ---------------------------------------



 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.7352910E+01  (-0.1193407E+01)
 number of electron     135.9999993 magnetization       5.3965844
 augmentation part       -7.7789253 magnetization       4.4356074

 Broyden mixing:
  rms(total) = 0.27832E+02    rms(broyden)= 0.27832E+02
  rms(prec ) = 0.27847E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5050
  2.4998  1.8275  1.3801  1.3801  1.0871  1.0871  0.9237  0.3294  0.7187  0.7187
  0.4674  0.4674  0.6720  0.6720  0.5033  0.5033  0.6085  0.5036  0.5036  0.5395
  0.5395  0.5081  0.2372  0.2372  0.1069  0.1069  0.3678  0.2984  0.2984  0.2651
  0.2651  0.2063  0.0805  0.0805  0.0337  0.0742  0.0517  0.0517  0.0066  0.0002
  0.0000  0.0000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2754.00187327
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -223.40162862
  PAW double counting   =   5452334.65803789 -5451784.14471802
  entropy T*S    EENTRO =        -0.04014726
  eigenvalues    EBANDS =      -698.87192938
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       987.18996291 eV

  energy without entropy =      987.23011017  energy(sigma->0) =      987.20334533


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




----------------------------------------- Iteration    1(  78)  ---------------------------------------



 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.3367057E+01  (-0.3942172E+00)
 number of electron     135.9999994 magnetization       5.3773116
 augmentation part       -7.7816693 magnetization       3.5296970

 Broyden mixing:
  rms(total) = 0.28850E+02    rms(broyden)= 0.28850E+02
  rms(prec ) = 0.28867E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5135
  2.4983  1.8038  1.3715  1.3715  1.1624  1.1624  0.7000  0.7000  0.9166  0.7783
  0.7783  0.6267  0.6267  0.2958  0.6106  0.6106  0.4946  0.4946  0.2578  0.2578
  0.5683  0.5224  0.5224  0.4699  0.4103  0.3615  0.3615  0.2551  0.2551  0.2091
  0.1069  0.1069  0.1080  0.1080  0.0573  0.0509  0.0431  0.0182  0.0182  0.0084
  0.0002  0.0000  0.0000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2756.16263289
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -225.43934181
  PAW double counting   =   5412574.19721506 -5412023.77213335
  entropy T*S    EENTRO =         0.00780060
  eigenvalues    EBANDS =      -698.00022370
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       983.82290549 eV

  energy without entropy =      983.81510489  energy(sigma->0) =      983.82030529


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




----------------------------------------- Iteration    1(  79)  ---------------------------------------



 eigenvalue-minimisations  :  1968
 total energy-change (2. order) : 0.6509165E-01  (-0.3180296E-01)
 number of electron     135.9999994 magnetization       5.2815338
 augmentation part       -7.7856232 magnetization       3.4622995

 Broyden mixing:
  rms(total) = 0.29044E+02    rms(broyden)= 0.29044E+02
  rms(prec ) = 0.29061E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5170
  2.5256  1.8580  1.4158  1.4158  1.1830  1.1830  0.8538  0.8538  0.8824  0.7508
  0.7508  0.5763  0.5763  0.2786  0.6058  0.6058  0.3029  0.3029  0.5091  0.5091
  0.5851  0.5473  0.5188  0.5188  0.3871  0.3871  0.3553  0.2575  0.2575  0.2076
  0.0652  0.0591  0.1290  0.1290  0.0731  0.0731  0.0889  0.0889  0.0704  0.0076
  0.0032  0.0003  0.0000  0.0000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2756.20900706
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -225.37826535
  PAW double counting   =   5412850.19269246 -5412299.76366101
  entropy T*S    EENTRO =         0.00738369
  eigenvalues    EBANDS =      -697.95336717
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       983.88799713 eV

  energy without entropy =      983.88061345  energy(sigma->0) =      983.88553590


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




----------------------------------------- Iteration    1(  80)  ---------------------------------------



 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.1075822E+01  (-0.2783870E+00)
 number of electron     135.9999993 magnetization       3.3386835
 augmentation part       -7.7882065 magnetization       2.3603450

 Broyden mixing:
  rms(total) = 0.28953E+02    rms(broyden)= 0.28953E+02
  rms(prec ) = 0.28970E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4919
  2.3760  2.0255  1.3612  1.3612  0.8387  0.8387  0.9882  0.7503  0.7503  0.7371
  0.6500  0.6500  0.4632  0.4632  0.2223  0.5596  0.5472  0.5053  0.5053  0.3901
  0.3901  0.4009  0.1575  0.1575  0.2891  0.2891  0.2204  0.2204  0.0531  0.0531
  0.0543  0.0543  0.1067  0.0843  0.0843  0.0735  0.0047  0.0001  0.0000  0.0000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2753.40660722
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -226.45804834
  PAW double counting   =   5425599.74340855 -5425049.26290475
  entropy T*S    EENTRO =        -0.01840672
  eigenvalues    EBANDS =      -700.77748833
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       982.81217477 eV

  energy without entropy =      982.83058149  energy(sigma->0) =      982.81831034


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




----------------------------------------- Iteration    1(  81)  ---------------------------------------



 eigenvalue-minimisations  :  1616
 total energy-change (2. order) : 0.7025756E+00  (-0.6260873E+01)
 number of electron     135.9999993 magnetization       3.1371801
 augmentation part       -7.7671844 magnetization       4.0564585

 Broyden mixing:
  rms(total) = 0.21813E+02    rms(broyden)= 0.21813E+02
  rms(prec ) = 0.21830E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4905
  2.3756  2.0270  1.4299  1.3427  0.8173  0.8173  0.7612  0.7612  0.6590  0.6590
  0.4372  0.4372  0.6566  0.6566  0.6414  0.6414  0.2328  0.5469  0.5469  0.4082
  0.4082  0.3776  0.3776  0.3906  0.2009  0.2009  0.2723  0.2723  0.1848  0.0632
  0.0632  0.1184  0.1184  0.0442  0.0442  0.0571  0.0571  0.0046  0.0002  0.0000
  0.0000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2745.80370424
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -225.43922413
  PAW double counting   =   5644140.63924689 -5643589.60932414
  entropy T*S    EENTRO =         0.00560193
  eigenvalues    EBANDS =      -709.27006747
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       983.51475042 eV

  energy without entropy =      983.50914849  energy(sigma->0) =      983.51288311


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




----------------------------------------- Iteration    1(  82)  ---------------------------------------



 eigenvalue-minimisations  :  1840
 total energy-change (2. order) : 0.1308325E+01  (-0.1259074E+01)
 number of electron     135.9999991 magnetization       2.9471541
 augmentation part       -7.7450801 magnetization       4.0277324

 Broyden mixing:
  rms(total) = 0.20291E+02    rms(broyden)= 0.20291E+02
  rms(prec ) = 0.20311E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4861
  2.3041  2.0470  1.4555  1.3684  0.7227  0.7227  0.9638  0.8466  0.3272  0.6915
  0.6915  0.4335  0.4335  0.5711  0.5711  0.6473  0.5282  0.5241  0.5241  0.4592
  0.4592  0.4023  0.3826  0.3826  0.2946  0.2946  0.2649  0.2649  0.1661  0.0811
  0.0811  0.0985  0.0985  0.0462  0.0505  0.0505  0.0967  0.0559  0.0112  0.0002
  0.0000  0.0000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2745.05134584
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -223.20944039
  PAW double counting   =   5666964.49903666 -5666413.47537646
  entropy T*S    EENTRO =         0.01210189
  eigenvalues    EBANDS =      -710.94412191
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       984.82307553 eV

  energy without entropy =      984.81097364  energy(sigma->0) =      984.81904157


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




----------------------------------------- Iteration    1(  83)  ---------------------------------------



 eigenvalue-minimisations  :  2160
 total energy-change (2. order) :-0.8746374E+02  (-0.6747851E+02)
 number of electron     135.9999990 magnetization       2.9330440
 augmentation part       -7.5102498 magnetization       4.2028889

 Broyden mixing:
  rms(total) = 0.37997E+03    rms(broyden)= 0.37997E+03
  rms(prec ) = 0.37998E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4765
  2.1585  2.1585  1.4370  1.4370  0.7922  0.7922  0.9628  0.8478  0.7003  0.7003
  0.3000  0.4204  0.4204  0.5900  0.5900  0.6464  0.5292  0.5247  0.5247  0.4527
  0.4527  0.3956  0.3558  0.3558  0.2890  0.2890  0.2706  0.2706  0.1568  0.1234
  0.1234  0.1073  0.0640  0.0640  0.0595  0.0449  0.0303  0.0303  0.0136  0.0092
  0.0001  0.0000  0.0000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2744.51919241
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -223.78321409
  PAW double counting   =   5741770.88248972 -5741221.64656010
  entropy T*S    EENTRO =        -0.00009133
  eigenvalues    EBANDS =      -796.56632144
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       897.35933192 eV

  energy without entropy =      897.35942325  energy(sigma->0) =      897.35936237


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




----------------------------------------- Iteration    1(  84)  ---------------------------------------



 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.9128569E+02  (-0.6256980E+02)
 number of electron     135.9999991 magnetization       2.4985008
 augmentation part       -7.6512969 magnetization       6.6307358

 Broyden mixing:
  rms(total) = 0.29630E+02    rms(broyden)= 0.29629E+02
  rms(prec ) = 0.29643E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4691
  2.1502  2.1502  1.4529  1.4529  0.7956  0.7956  0.9718  0.8150  0.6877  0.6877
  0.5973  0.5973  0.3023  0.4150  0.4150  0.6454  0.4660  0.4660  0.5253  0.5253
  0.5068  0.4214  0.3596  0.3596  0.2767  0.2767  0.2727  0.2727  0.1266  0.1266
  0.1430  0.1268  0.0835  0.0835  0.0581  0.0503  0.0503  0.0624  0.0624  0.0050
  0.0004  0.0003  0.0000  0.0000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2744.75262590
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -220.48141487
  PAW double counting   =   5750833.49217464 -5750282.97786686
  entropy T*S    EENTRO =        -0.01301564
  eigenvalues    EBANDS =      -709.61444870
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       988.64502425 eV

  energy without entropy =      988.65803989  energy(sigma->0) =      988.64936280


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




----------------------------------------- Iteration    1(  85)  ---------------------------------------



 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1742750E+01  (-0.5297182E+01)
 number of electron     135.9999991 magnetization       1.8368702
 augmentation part       -7.7321245 magnetization       5.5336951

 Broyden mixing:
  rms(total) = 0.20353E+02    rms(broyden)= 0.20353E+02
  rms(prec ) = 0.20380E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4630
  2.0309  2.0309  1.6071  1.1924  1.1924  0.7026  0.7026  0.7742  0.7293  0.6675
  0.6675  0.5475  0.5475  0.1978  0.3047  0.3047  0.4840  0.4840  0.4472  0.4205
  0.2556  0.2556  0.2458  0.2458  0.2955  0.2955  0.2191  0.2191  0.1361  0.1361
  0.0472  0.0480  0.0480  0.0093  0.0134  0.0134  0.0011  0.0005  0.0000  0.0000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2743.27967518
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -223.02636624
  PAW double counting   =   5707975.42596697 -5707424.29288359
  entropy T*S    EENTRO =        -0.01284130
  eigenvalues    EBANDS =      -710.90414754
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       986.90227469 eV

  energy without entropy =      986.91511599  energy(sigma->0) =      986.90655512


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




----------------------------------------- Iteration    1(  86)  ---------------------------------------



 eigenvalue-minimisations  :  2136
 total energy-change (2. order) :-0.4702676E+03  (-0.3762679E+03)
 number of electron     135.9999991 magnetization       1.4209474
 augmentation part       -7.5807308 magnetization       5.9304429

 Broyden mixing:
  rms(total) = 0.73163E+03    rms(broyden)= 0.73163E+03
  rms(prec ) = 0.73163E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4551
  2.0214  2.0214  1.6008  1.2129  1.2129  0.6981  0.6981  0.7749  0.7749  0.6880
  0.6880  0.5365  0.5365  0.1950  0.3010  0.3010  0.4861  0.4861  0.4336  0.4365
  0.2518  0.2518  0.2606  0.2606  0.2917  0.2917  0.2135  0.2135  0.1422  0.1422
  0.0425  0.0425  0.0489  0.0489  0.0231  0.0231  0.0072  0.0003  0.0003  0.0000
  0.0000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2735.63189449
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -222.90132663
  PAW double counting   =   5557816.88187489 -5557268.08460272
  entropy T*S    EENTRO =        -0.00844826
  eigenvalues    EBANDS =     -1186.61317883
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       516.63464553 eV

  energy without entropy =      516.64309379  energy(sigma->0) =      516.63746161


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




----------------------------------------- Iteration    1(  87)  ---------------------------------------



 eigenvalue-minimisations  :  1864
 total energy-change (2. order) : 0.4809011E+03  (-0.1910169E+03)
 number of electron     135.9999989 magnetization      -0.5935064
 augmentation part       -7.6546659 magnetization       5.0918644

 Broyden mixing:
  rms(total) = 0.20908E+02    rms(broyden)= 0.20906E+02
  rms(prec ) = 0.20941E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4669
  2.0375  2.0375  1.5210  1.5210  0.9950  0.9950  0.7651  0.7651  0.7229  0.7229
  0.6847  0.1874  0.5383  0.5383  0.3347  0.3347  0.5119  0.5119  0.4447  0.4447
  0.2671  0.2671  0.4315  0.3111  0.3111  0.2512  0.2512  0.2233  0.1491  0.1491
  0.0603  0.0603  0.0592  0.0592  0.0440  0.0440  0.0355  0.0191  0.0003  0.0000
  0.0000  0.0000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2738.90931603
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -215.32814202
  PAW double counting   =   5646809.71095119 -5646258.70989042
  entropy T*S    EENTRO =        -0.01954375
  eigenvalues    EBANDS =      -712.20049124
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       997.53578931 eV

  energy without entropy =      997.55533306  energy(sigma->0) =      997.54230390


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




----------------------------------------- Iteration    1(  88)  ---------------------------------------



 eigenvalue-minimisations  :  1896
 total energy-change (2. order) :-0.1046227E+02  (-0.7592304E+01)
 number of electron     135.9999992 magnetization      -1.2593724
 augmentation part       -7.7117857 magnetization       3.9463467

 Broyden mixing:
  rms(total) = 0.17003E+02    rms(broyden)= 0.17003E+02
  rms(prec ) = 0.17057E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4742
  2.0228  2.0228  1.6131  1.6131  1.0025  1.0025  0.7498  0.7498  0.7697  0.7697
  0.7386  0.5535  0.5535  0.5402  0.5402  0.3098  0.3098  0.4679  0.4373  0.4373
  0.2957  0.2957  0.4134  0.1454  0.3138  0.3138  0.2231  0.2231  0.2393  0.2009
  0.1313  0.0638  0.0638  0.0593  0.0593  0.0443  0.0443  0.0380  0.0167  0.0003
  0.0001  0.0000  0.0000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2748.13640964
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -219.95562183
  PAW double counting   =   6366513.79982191 -6365962.66430460
  entropy T*S    EENTRO =        -0.00322004
  eigenvalues    EBANDS =      -708.95896623
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       987.07352115 eV

  energy without entropy =      987.07674118  energy(sigma->0) =      987.07459449


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




----------------------------------------- Iteration    1(  89)  ---------------------------------------



 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.3892922E+01  (-0.2918559E+01)
 number of electron     135.9999992 magnetization      -0.6920893
 augmentation part       -7.7283407 magnetization       3.9516912

 Broyden mixing:
  rms(total) = 0.16570E+02    rms(broyden)= 0.16570E+02
  rms(prec ) = 0.16590E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4755
  2.0362  1.8565  1.8565  1.4983  1.0355  1.0355  0.8119  0.8119  0.7242  0.7242
  0.7514  0.6245  0.6245  0.5243  0.5243  0.5506  0.3144  0.3144  0.4432  0.4432
  0.4309  0.3768  0.3281  0.3281  0.1964  0.1964  0.1215  0.1972  0.1972  0.2406
  0.1954  0.1954  0.0981  0.0981  0.0388  0.0388  0.0437  0.0437  0.0377  0.0140
  0.0003  0.0003  0.0000  0.0000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2750.51040258
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -216.65226034
  PAW double counting   =   6420976.24758961 -6420425.40809606
  entropy T*S    EENTRO =        -0.01703627
  eigenvalues    EBANDS =      -705.68557305
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       990.96644289 eV

  energy without entropy =      990.98347916  energy(sigma->0) =      990.97212165


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




----------------------------------------- Iteration    1(  90)  ---------------------------------------



 eigenvalue-minimisations  :  2104
 total energy-change (2. order) :-0.1402405E+05  (-0.1257277E+05)
 number of electron     135.9999998 magnetization       0.1948386
 augmentation part       -7.0762441 magnetization      26.7900032

 Broyden mixing:
  rms(total) = 0.56710E+03    rms(broyden)= 0.56710E+03
  rms(prec ) = 0.56711E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4401
  2.0431  2.0346  1.3890  1.1111  0.7922  0.7922  0.9200  0.7927  0.7927  0.6604
  0.6604  0.2469  0.4405  0.4405  0.4543  0.4543  0.2752  0.2752  0.3951  0.3951
  0.3260  0.3173  0.3173  0.2373  0.2373  0.1866  0.1866  0.1660  0.0504  0.0504
  0.0648  0.0434  0.0165  0.0165  0.0162  0.0039  0.0002  0.0001  0.0000  0.0000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =       332.90443388
  -Hartree energ DENC   =     -2751.52478905
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -226.42376057
  PAW double counting   =   6321617.35880932 -6321260.77751008
  entropy T*S    EENTRO =         0.00272382
  eigenvalues    EBANDS =    -14524.71575072
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =    -13033.08805569 eV

  energy without entropy =   -13033.09077952  energy(sigma->0) =   -13033.08896364


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




----------------------------------------- Iteration    1(  91)  ---------------------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|     EEEEEEE  RRRRRR   RRRRRR   OOOOOOO  RRRRRR      ###     ###     ###     |
|     E        R     R  R     R  O     O  R     R     ###     ###     ###     |
|     E        R     R  R     R  O     O  R     R     ###     ###     ###     |
|     EEEEE    RRRRRR   RRRRRR   O     O  RRRRRR       #       #       #      |
|     E        R   R    R   R    O     O  R   R                               |
|     E        R    R   R    R   O     O  R    R      ###     ###     ###     |
|     EEEEEEE  R     R  R     R  OOOOOOO  R     R     ###     ###     ###     |
|                                                                             |
|     Error EDDDAV: Call to ZHEGV failed. Returncode = 16 2 16                |
|                                                                             |
|       ---->  I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <----       |
|                                                                             |
 -----------------------------------------------------------------------------