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 2024.09.02  08:45:21
 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  0.133  0.306  0.342-
   2  0.981  0.166  0.293-
   3  0.928  0.208  0.743-  31 0.41
   4  0.012  0.767  0.506-  27 2.10  17 2.29
   5  0.515  0.473  0.808-
   6  0.401  0.865  0.767-  14 0.72
   7  0.650  0.010  0.710-  24 1.75  21 2.41  25 2.44
   8  0.033  0.745  0.076-  23 1.67  28 2.65
   9  0.632  0.325  0.677-
  10  0.905  0.491  0.543-  11 2.33
  11  0.610  0.489  0.490-  10 2.33
  12  0.903  0.053  0.147-  19 2.60
  13  0.061  0.936  0.915-
  14  0.325  0.884  0.783-   6 0.72
  15  0.553  0.647  0.145-  22 2.29  16 2.42
  16  0.292  0.584  0.198-  15 2.42
  17  0.285  0.770  0.591-   4 2.29
  18  0.283  0.321  0.637-
  19  0.576  0.087  0.144-  12 2.60  20 2.66
  20  0.438  0.161  0.963-  19 2.66
  21  0.674  0.110  0.585-  24 2.03   7 2.41
  22  0.607  0.723  0.990-  15 2.29
  23  0.187  0.742  0.967-   8 1.67
  24  0.848  0.044  0.660-  25 1.72   7 1.75  21 2.03
  25  0.918  0.964  0.618-  33 1.27  24 1.72   7 2.44
  26  0.339  0.904  0.400-
  27  0.772  0.811  0.458-   4 2.10
  28  0.911  0.664  0.253-  34 1.10   8 2.65
  29  0.964  0.551  0.845-
  30  0.699  0.400  0.168-
  31  0.892  0.218  0.764-   3 0.41
  32  0.577  0.616  0.752-
  33  0.989  0.950  0.516-  25 1.27
  34  0.888  0.701  0.329-  28 1.10
  35  0.748  0.960  0.458-
 
 -----------------------------------------------------------------------------
|                                                                             |
|           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)
     0.133355630  0.306178990  0.341825180
     0.980994430  0.165712920  0.292884270
     0.928026250  0.208208000  0.742920560
     0.011689810  0.767466170  0.506278000
     0.515055900  0.473455280  0.808171430
     0.401428700  0.864641870  0.766748540
     0.650453680  0.009540760  0.709646680
     0.032792270  0.744552600  0.075830830
     0.631757170  0.324675040  0.676884060
     0.904601910  0.491135010  0.542993940
     0.609988340  0.488695240  0.489553800
     0.903307810  0.052740740  0.146996020
     0.061299580  0.936008100  0.914626370
     0.325323340  0.884060200  0.782971070
     0.552664060  0.646979060  0.145227670
     0.292166750  0.583978800  0.198284540
     0.285185700  0.770225420  0.591471590
     0.283088220  0.321496800  0.637395380
     0.576185510  0.086836780  0.143787260
     0.437674860  0.160802950  0.962878760
     0.674471590  0.110474950  0.584966000
     0.606679400  0.723239270  0.990241250
     0.187139300  0.742237830  0.966795870
     0.848067510  0.044214570  0.660155650
     0.917682900  0.964163370  0.618384300
     0.338892550  0.904336380  0.400486520
     0.771834420  0.811239060  0.457699040
     0.910697870  0.664491150  0.252883100
     0.964178550  0.550564800  0.845144110
     0.699313930  0.400282560  0.167973160
     0.891915060  0.218329190  0.764286710
     0.577082090  0.615599900  0.752363610
     0.989136390  0.950033870  0.515504040
     0.887797580  0.700537870  0.328537700
     0.747758140  0.959743890  0.458422170

  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) 
   0.13335563  0.30617899  0.34182518
   0.98099443  0.16571292  0.29288427
   0.92802625  0.20820800  0.74292056
   0.01168981  0.76746617  0.50627800
   0.51505590  0.47345528  0.80817143
   0.40142870  0.86464187  0.76674854
   0.65045368  0.00954076  0.70964668
   0.03279227  0.74455260  0.07583083
   0.63175717  0.32467504  0.67688406
   0.90460191  0.49113501  0.54299394
   0.60998834  0.48869524  0.48955380
   0.90330781  0.05274074  0.14699602
   0.06129958  0.93600810  0.91462637
   0.32532334  0.88406020  0.78297107
   0.55266406  0.64697906  0.14522767
   0.29216675  0.58397880  0.19828454
   0.28518570  0.77022542  0.59147159
   0.28308822  0.32149680  0.63739538
   0.57618551  0.08683678  0.14378726
   0.43767486  0.16080295  0.96287876
   0.67447159  0.11047495  0.58496600
   0.60667940  0.72323927  0.99024125
   0.18713930  0.74223783  0.96679587
   0.84806751  0.04421457  0.66015565
   0.91768290  0.96416337  0.61838430
   0.33889255  0.90433638  0.40048652
   0.77183442  0.81123906  0.45769904
   0.91069787  0.66449115  0.25288310
   0.96417855  0.55056480  0.84514411
   0.69931393  0.40028256  0.16797316
   0.89191506  0.21832919  0.76428671
   0.57708209  0.61559990  0.75236361
   0.98913639  0.95003387  0.51550404
   0.88779758  0.70053787  0.32853770
   0.74775814  0.95974389  0.45842217
 
 position of ions in cartesian coordinates  (Angst):
   1.02191753  6.02042810  3.70444835
   7.51745842  3.25842972  3.17406298
   7.11155796  4.09401472  8.05122327
   0.08958018 15.09076405  5.48666632
   3.94692487  9.30959852  8.75836391
   3.07618827 17.00153955  8.30945328
   4.98449160  0.18760092  7.69062558
   0.25129044 14.64021223  0.82179842
   4.84121837  6.38411778  7.33556855
   6.93205490  9.65723682  5.88456651
   4.67440165  9.60926337  5.30542181
   6.92213808  1.03704644  1.59303409
   0.46974481 18.40482087  9.91204377
   2.49298529 17.38336412  8.48526106
   4.23511996 12.72161395  1.57387002
   2.23890302 11.48283354  2.14886111
   2.18540654 15.14501946  6.40993140
   2.16933334  6.32162373  6.90761946
   4.41536718  1.70748029  1.55825992
   3.35394622  3.16188449 10.43496747
   5.16854324  2.17227999  6.33942863
   4.64904491 14.22112609 10.73150189
   1.43406717 14.59469668 10.47741821
   6.49882614  0.86939551  7.15427842
   7.03229583 18.95844076  6.70159144
   2.59696750 17.78205667  4.34017654
   5.91464434 15.95147476  4.96020350
   6.97876885 13.06595593  2.74055990
   7.38859665 10.82581072  9.15904646
   5.35891258  7.87079601  1.82036881
   6.83483430  4.29302870  8.28277379
   4.42223776 12.10460239  8.15356006
   7.57985107 18.68061099  5.58665131
   6.80328164 13.77474619  3.56044847
   5.73014540 18.87154008  4.96804025
 


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


 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   186673. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       3168. 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         1361
 Maximum index for augmentation-charges         1052 (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  :  1408
 total energy-change (2. order) : 0.1027510E+04  (-0.3790926E+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  =     -1154.73247335
  -Hartree energ DENC   =     -1696.27233179
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -301.11599884
  PAW double counting   =      3170.77583059    -2609.60722799
  entropy T*S    EENTRO =         0.00056360
  eigenvalues    EBANDS =      -161.62582948
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1027.51032044 eV

  energy without entropy =     1027.50975683  energy(sigma->0) =     1027.51013257


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




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



 eigenvalue-minimisations  :  1912
 total energy-change (2. order) :-0.5641999E+03  (-0.5419391E+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  =     -1154.73247335
  -Hartree energ DENC   =     -1696.27233179
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -301.11599884
  PAW double counting   =      3170.77583059    -2609.60722799
  entropy T*S    EENTRO =        -0.00990181
  eigenvalues    EBANDS =      -725.81521482
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       463.31046969 eV

  energy without entropy =      463.32037150  energy(sigma->0) =      463.31377030


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




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



 eigenvalue-minimisations  :  2304
 total energy-change (2. order) :-0.1068363E+03  (-0.1024878E+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  =     -1154.73247335
  -Hartree energ DENC   =     -1696.27233179
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -301.11599884
  PAW double counting   =      3170.77583059    -2609.60722799
  entropy T*S    EENTRO =        -0.00274476
  eigenvalues    EBANDS =      -832.65867819
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       356.47416337 eV

  energy without entropy =      356.47690813  energy(sigma->0) =      356.47507829


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




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



 eigenvalue-minimisations  :  2264
 total energy-change (2. order) :-0.1555729E+02  (-0.1485772E+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  =     -1154.73247335
  -Hartree energ DENC   =     -1696.27233179
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -301.11599884
  PAW double counting   =      3170.77583059    -2609.60722799
  entropy T*S    EENTRO =         0.00773034
  eigenvalues    EBANDS =      -848.22644465
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       340.91687201 eV

  energy without entropy =      340.90914167  energy(sigma->0) =      340.91429523


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




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



 eigenvalue-minimisations  :  2160
 total energy-change (2. order) :-0.1143457E+01  (-0.1081996E+01)
 number of electron     135.9999959 magnetization       0.0920900
 augmentation part       -7.6998473 magnetization       0.0872596

 Broyden mixing:
  rms(total) = 0.10327E+03    rms(broyden)= 0.10327E+03
  rms(prec ) = 0.10332E+03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1696.27233179
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -301.11599884
  PAW double counting   =      3170.77583059    -2609.60722799
  entropy T*S    EENTRO =         0.01233467
  eigenvalues    EBANDS =      -849.37450571
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       339.77341527 eV

  energy without entropy =      339.76108060  energy(sigma->0) =      339.76930371


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




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



 eigenvalue-minimisations  :  2384
 total energy-change (2. order) : 0.2477049E+01  (-0.8867838E+02)
 number of electron     135.9999973 magnetization       0.0696152
 augmentation part       -7.2795165 magnetization       0.1544064

 Broyden mixing:
  rms(total) = 0.23041E+02    rms(broyden)= 0.23040E+02
  rms(prec ) = 0.23462E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8695
  0.8695

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1914.62808597
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -292.82106459
  PAW double counting   =    912217.97416760  -911660.52983399
  entropy T*S    EENTRO =         0.03666421
  eigenvalues    EBANDS =      -633.13669745
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       342.25046414 eV

  energy without entropy =      342.21379993  energy(sigma->0) =      342.23824274


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




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



 eigenvalue-minimisations  :  2424
 total energy-change (2. order) :-0.1125330E+02  (-0.7643695E+02)
 number of electron     135.9999964 magnetization       0.0644994
 augmentation part       -7.3561981 magnetization       0.0008579

 Broyden mixing:
  rms(total) = 0.19039E+02    rms(broyden)= 0.19039E+02
  rms(prec ) = 0.19848E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0559
  1.4834  0.6284

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1786.16329857
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -294.19006541
  PAW double counting   =    717183.80430289  -716626.12021773
  entropy T*S    EENTRO =         0.00332446
  eigenvalues    EBANDS =      -771.69219419
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       330.99716580 eV

  energy without entropy =      330.99384134  energy(sigma->0) =      330.99605765


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




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



 eigenvalue-minimisations  :  2360
 total energy-change (2. order) :-0.6019049E+01  (-0.1511130E+03)
 number of electron     135.9999977 magnetization       0.0634410
 augmentation part       -7.3616895 magnetization      -0.0176369

 Broyden mixing:
  rms(total) = 0.18182E+02    rms(broyden)= 0.18182E+02
  rms(prec ) = 0.19063E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7938
  1.4975  0.5365  0.3475

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1871.39929438
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -292.20884299
  PAW double counting   =    962144.49055191  -961587.58071209
  entropy T*S    EENTRO =         0.02669242
  eigenvalues    EBANDS =      -693.70559234
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       324.97811688 eV

  energy without entropy =      324.95142446  energy(sigma->0) =      324.96921941


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




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



 eigenvalue-minimisations  :  1936
 total energy-change (2. order) : 0.6827377E+02  (-0.2730923E+02)
 number of electron     135.9999975 magnetization       0.0514457
 augmentation part       -7.5388884 magnetization       0.1642110

 Broyden mixing:
  rms(total) = 0.17033E+02    rms(broyden)= 0.17033E+02
  rms(prec ) = 0.17127E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7290
  1.4718  0.5390  0.4526  0.4526

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1812.32299103
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -293.16620232
  PAW double counting   =   1044348.02377824 -1043791.04801475
  entropy T*S    EENTRO =        -0.01759572
  eigenvalues    EBANDS =      -683.57240465
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       393.25188412 eV

  energy without entropy =      393.26947984  energy(sigma->0) =      393.25774936


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




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



 eigenvalue-minimisations  :  2080
 total energy-change (2. order) : 0.1295651E+01  (-0.9855674E+01)
 number of electron     135.9999969 magnetization       0.0431163
 augmentation part       -7.6409322 magnetization      -0.1072577

 Broyden mixing:
  rms(total) = 0.25385E+02    rms(broyden)= 0.25385E+02
  rms(prec ) = 0.25405E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6414
  1.2891  0.5666  0.5666  0.4584  0.3262

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1829.55328947
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -292.49813869
  PAW double counting   =   1079589.91653741 -1079033.12488613
  entropy T*S    EENTRO =        -0.01992143
  eigenvalues    EBANDS =      -665.52808049
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       394.54753554 eV

  energy without entropy =      394.56745697  energy(sigma->0) =      394.55417602


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




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



 eigenvalue-minimisations  :  2280
 total energy-change (2. order) :-0.6330701E+01  (-0.3262606E+01)
 number of electron     135.9999966 magnetization       0.0198819
 augmentation part       -7.6543827 magnetization       0.0305635

 Broyden mixing:
  rms(total) = 0.24615E+02    rms(broyden)= 0.24615E+02
  rms(prec ) = 0.24675E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6141
  1.2734  0.6323  0.5782  0.5782  0.4635  0.1591

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1820.53962458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -292.73679181
  PAW double counting   =    997995.09719288  -997437.99507465
  entropy T*S    EENTRO =        -0.03767936
  eigenvalues    EBANDS =      -680.92650200
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       388.21683482 eV

  energy without entropy =      388.25451419  energy(sigma->0) =      388.22939461


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




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



 eigenvalue-minimisations  :  2008
 total energy-change (2. order) : 0.6050845E+00  (-0.1156092E+01)
 number of electron     135.9999964 magnetization      -0.0397441
 augmentation part       -7.6376581 magnetization       0.0862238

 Broyden mixing:
  rms(total) = 0.22343E+02    rms(broyden)= 0.22343E+02
  rms(prec ) = 0.22381E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7334
  1.2962  1.4321  0.4363  0.4363  0.5175  0.5175  0.4981

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1815.31840446
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -293.13921009
  PAW double counting   =    916195.53053890  -915638.11042413
  entropy T*S    EENTRO =        -0.01531616
  eigenvalues    EBANDS =      -685.48057906
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       388.82191934 eV

  energy without entropy =      388.83723550  energy(sigma->0) =      388.82702473


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




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



 eigenvalue-minimisations  :  1992
 total energy-change (2. order) :-0.4727352E+01  (-0.1499400E+01)
 number of electron     135.9999963 magnetization       0.0082213
 augmentation part       -7.6719432 magnetization       0.3904194

 Broyden mixing:
  rms(total) = 0.28097E+02    rms(broyden)= 0.28097E+02
  rms(prec ) = 0.28168E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6555
  1.3607  1.4364  0.4392  0.4392  0.4947  0.5221  0.5221  0.0294

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1802.68347500
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -293.31606141
  PAW double counting   =    792324.27770663  -791766.69773925
  entropy T*S    EENTRO =        -0.04506020
  eigenvalues    EBANDS =      -702.79611735
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       384.09456776 eV

  energy without entropy =      384.13962796  energy(sigma->0) =      384.10958783


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




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



 eigenvalue-minimisations  :  1968
 total energy-change (2. order) :-0.1799479E+00  (-0.2380645E+00)
 number of electron     135.9999963 magnetization       0.2023504
 augmentation part       -7.6667806 magnetization       0.4243647

 Broyden mixing:
  rms(total) = 0.26218E+02    rms(broyden)= 0.26218E+02
  rms(prec ) = 0.26314E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6000
  1.3140  1.4383  0.4438  0.4438  0.5257  0.5257  0.4904  0.1058  0.1123

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1803.36859653
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -293.30796889
  PAW double counting   =    871311.96086030  -870754.44779318
  entropy T*S    EENTRO =        -0.01924706
  eigenvalues    EBANDS =      -702.25794908
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       383.91461990 eV

  energy without entropy =      383.93386697  energy(sigma->0) =      383.92103559


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




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



 eigenvalue-minimisations  :  2000
 total energy-change (2. order) : 0.8093400E+01  (-0.1977293E+01)
 number of electron     135.9999965 magnetization       0.6116477
 augmentation part       -7.5860520 magnetization       0.3584478

 Broyden mixing:
  rms(total) = 0.13305E+02    rms(broyden)= 0.13305E+02
  rms(prec ) = 0.13378E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8443
  1.6591  1.6591  1.5818  0.5646  0.5646  0.6981  0.4922  0.4922  0.4306  0.3008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1829.17323003
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -292.30895777
  PAW double counting   =   1311034.53666833 -1310477.89547922
  entropy T*S    EENTRO =        -0.02200827
  eigenvalues    EBANDS =      -668.48428776
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       392.00801962 eV

  energy without entropy =      392.03002790  energy(sigma->0) =      392.01535572


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




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



 eigenvalue-minimisations  :  2016
 total energy-change (2. order) :-0.2881843E+01  (-0.3348510E+01)
 number of electron     135.9999968 magnetization       0.5193753
 augmentation part       -7.5313117 magnetization       0.4684656

 Broyden mixing:
  rms(total) = 0.15784E+02    rms(broyden)= 0.15784E+02
  rms(prec ) = 0.15876E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7954
  1.5171  1.5171  1.4839  0.6082  0.6082  0.7708  0.5573  0.5573  0.4265  0.4265
  0.2767

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1875.77308315
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -289.71545703
  PAW double counting   =   2482621.85266468 -2482067.09022420
  entropy T*S    EENTRO =         0.00881145
  eigenvalues    EBANDS =      -625.51184928
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       389.12617680 eV

  energy without entropy =      389.11736535  energy(sigma->0) =      389.12323965


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




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



 eigenvalue-minimisations  :  2152
 total energy-change (2. order) : 0.3965076E+01  (-0.1473397E+01)
 number of electron     135.9999970 magnetization       0.5101715
 augmentation part       -7.6407342 magnetization       0.5083897

 Broyden mixing:
  rms(total) = 0.12484E+02    rms(broyden)= 0.12484E+02
  rms(prec ) = 0.12543E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7466
  1.4215  1.4215  1.3845  0.6965  0.6965  0.5733  0.5733  0.6395  0.4950  0.4950
  0.2811  0.2811

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1867.94284754
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -290.01552805
  PAW double counting   =   2338917.61640018 -2338362.77119068
  entropy T*S    EENTRO =        -0.00538001
  eigenvalues    EBANDS =      -629.14551511
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       393.09125312 eV

  energy without entropy =      393.09663313  energy(sigma->0) =      393.09304646


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




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



 eigenvalue-minimisations  :  2208
 total energy-change (2. order) :-0.2251774E+01  (-0.8722250E+00)
 number of electron     135.9999971 magnetization       0.5048979
 augmentation part       -7.6486133 magnetization       0.3847508

 Broyden mixing:
  rms(total) = 0.14575E+02    rms(broyden)= 0.14575E+02
  rms(prec ) = 0.14651E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6990
  1.3989  1.3989  1.3850  0.7344  0.7344  0.5536  0.5536  0.6343  0.4970  0.4970
  0.2754  0.2754  0.1487

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1876.96544279
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -289.67540103
  PAW double counting   =   2464379.30596330 -2463824.80156637
  entropy T*S    EENTRO =         0.00738979
  eigenvalues    EBANDS =      -622.38677848
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       390.83947876 eV

  energy without entropy =      390.83208897  energy(sigma->0) =      390.83701549


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




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



 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.2049045E+00  (-0.6584272E-01)
 number of electron     135.9999971 magnetization       0.4968240
 augmentation part       -7.6614871 magnetization       0.3755536

 Broyden mixing:
  rms(total) = 0.12816E+02    rms(broyden)= 0.12816E+02
  rms(prec ) = 0.12899E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6527
  1.3873  1.3873  1.3912  0.7480  0.7480  0.5527  0.5527  0.6418  0.4931  0.4931
  0.2760  0.2760  0.1657  0.0248

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1876.32057474
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -289.69495281
  PAW double counting   =   2456619.54392377 -2456065.03776059
  entropy T*S    EENTRO =         0.00504977
  eigenvalues    EBANDS =      -622.80661647
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       391.04438326 eV

  energy without entropy =      391.03933350  energy(sigma->0) =      391.04270001


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




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



 eigenvalue-minimisations  :  2584
 total energy-change (2. order) : 0.2271370E+00  (-0.1062327E-01)
 number of electron     135.9999971 magnetization       0.4763431
 augmentation part       -7.6626644 magnetization       0.3510226

 Broyden mixing:
  rms(total) = 0.12255E+02    rms(broyden)= 0.12255E+02
  rms(prec ) = 0.12338E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6765
  1.6208  1.1977  1.1977  0.8536  0.8536  0.4378  0.5456  0.5456  0.6829  0.5364
  0.5364  0.3076  0.3076  0.2708  0.2533

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1876.02676206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -289.71288251
  PAW double counting   =   2439073.76153200 -2438519.25362745
  entropy T*S    EENTRO =         0.00179405
  eigenvalues    EBANDS =      -622.85384812
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       391.27152025 eV

  energy without entropy =      391.26972620  energy(sigma->0) =      391.27092223


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




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



 eigenvalue-minimisations  :  2112
 total energy-change (2. order) :-0.2149167E+00  (-0.3027179E-01)
 number of electron     135.9999971 magnetization       0.4711028
 augmentation part       -7.6610952 magnetization       0.1761232

 Broyden mixing:
  rms(total) = 0.11375E+02    rms(broyden)= 0.11375E+02
  rms(prec ) = 0.11470E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6611
  1.6294  1.1337  1.1337  0.9258  0.9258  0.5699  0.7074  0.5425  0.5425  0.5222
  0.5222  0.3387  0.3387  0.2761  0.2761  0.1933

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1875.47452409
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -289.70892334
  PAW double counting   =   2410489.16334432 -2409934.71465594
  entropy T*S    EENTRO =         0.00349216
  eigenvalues    EBANDS =      -623.56744393
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       391.05660352 eV

  energy without entropy =      391.05311136  energy(sigma->0) =      391.05543947


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




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



 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.3769609E+00  (-0.6624881E-02)
 number of electron     135.9999971 magnetization       0.4933150
 augmentation part       -7.6626877 magnetization       0.0938466

 Broyden mixing:
  rms(total) = 0.10494E+02    rms(broyden)= 0.10494E+02
  rms(prec ) = 0.10590E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6458
  1.5862  1.0827  1.0827  0.6658  0.9324  0.9324  0.5586  0.5586  0.6413  0.5554
  0.5554  0.3552  0.3552  0.3060  0.3060  0.2741  0.2306

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1874.37651497
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -289.76170445
  PAW double counting   =   2383565.16414265 -2383010.68682603
  entropy T*S    EENTRO =         0.00265158
  eigenvalues    EBANDS =      -624.26349871
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       391.43356441 eV

  energy without entropy =      391.43091283  energy(sigma->0) =      391.43268055


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




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



 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.2626949E+00  (-0.6501724E-01)
 number of electron     135.9999971 magnetization       0.4547489
 augmentation part       -7.6650565 magnetization      -0.3720294

 Broyden mixing:
  rms(total) = 0.95869E+01    rms(broyden)= 0.95869E+01
  rms(prec ) = 0.96837E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6465
  1.5814  1.1257  1.1257  0.8807  0.8807  0.5498  0.5498  0.6549  0.6549  0.5695
  0.5695  0.4291  0.4291  0.4934  0.3231  0.3231  0.2738  0.2234

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1874.12803325
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -289.74425138
  PAW double counting   =   2348343.70946548 -2347789.24032361
  entropy T*S    EENTRO =         0.00058000
  eigenvalues    EBANDS =      -624.25649225
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       391.69625933 eV

  energy without entropy =      391.69567933  energy(sigma->0) =      391.69606600


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




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



 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.6318119E+00  (-0.6207663E-01)
 number of electron     135.9999971 magnetization       0.4694295
 augmentation part       -7.6646650 magnetization       0.0966229

 Broyden mixing:
  rms(total) = 0.10351E+02    rms(broyden)= 0.10351E+02
  rms(prec ) = 0.10456E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6126
  1.5826  1.1259  1.1259  0.8815  0.8815  0.5397  0.5397  0.6556  0.6556  0.5681
  0.5681  0.4284  0.4284  0.4930  0.3234  0.3234  0.2738  0.2231  0.0208

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1875.92867719
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -289.70408294
  PAW double counting   =   2385794.97203578 -2385240.54580705
  entropy T*S    EENTRO =         0.01571209
  eigenvalues    EBANDS =      -623.10004760
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       391.06444744 eV

  energy without entropy =      391.04873534  energy(sigma->0) =      391.05921007


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




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



 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.3113628E-01  (-0.4541443E-02)
 number of electron     135.9999971 magnetization       0.4527647
 augmentation part       -7.6669991 magnetization      -0.0049005

 Broyden mixing:
  rms(total) = 0.10228E+02    rms(broyden)= 0.10228E+02
  rms(prec ) = 0.10335E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6367
  1.5718  1.1465  1.1465  0.6908  0.8568  0.8568  0.5748  0.5748  0.6955  0.6955
  0.5598  0.5598  0.4641  0.4641  0.4753  0.3248  0.3248  0.2692  0.2692  0.2129

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1876.09018637
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -289.69978912
  PAW double counting   =   2383292.45366256 -2382738.02566798
  entropy T*S    EENTRO =         0.01484454
  eigenvalues    EBANDS =      -622.97486682
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       391.03331115 eV

  energy without entropy =      391.01846661  energy(sigma->0) =      391.02836297


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




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



 eigenvalue-minimisations  :  1968
 total energy-change (2. order) : 0.9333898E-01  (-0.2094071E-02)
 number of electron     135.9999971 magnetization       0.4083740
 augmentation part       -7.6671666 magnetization      -0.0035355

 Broyden mixing:
  rms(total) = 0.10125E+02    rms(broyden)= 0.10125E+02
  rms(prec ) = 0.10232E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6535
  1.5723  0.8103  0.8103  1.0314  1.0314  0.9386  0.9386  0.6597  0.6597  0.7026
  0.7026  0.5321  0.5321  0.4502  0.4502  0.4670  0.3345  0.3345  0.2776  0.2717
  0.2164

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1875.89026878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -289.71233988
  PAW double counting   =   2379518.70128387 -2378964.26905609
  entropy T*S    EENTRO =         0.01969107
  eigenvalues    EBANDS =      -623.07797440
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       391.12665013 eV

  energy without entropy =      391.10695906  energy(sigma->0) =      391.12008644


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




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



 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.6250856E+00  (-0.2309152E-01)
 number of electron     135.9999971 magnetization       0.4048112
 augmentation part       -7.6709526 magnetization       0.0517235

 Broyden mixing:
  rms(total) = 0.92986E+01    rms(broyden)= 0.92986E+01
  rms(prec ) = 0.94020E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6245
  1.5715  1.0349  1.0349  0.8035  0.8035  0.9395  0.9395  0.6510  0.6510  0.7036
  0.7036  0.5333  0.5333  0.4472  0.4472  0.4660  0.3349  0.3349  0.2785  0.2715
  0.2166  0.0384

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1874.28628592
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -289.77575881
  PAW double counting   =   2342238.74935442 -2341684.27477096
  entropy T*S    EENTRO =         0.02147802
  eigenvalues    EBANDS =      -624.03759533
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       391.75173576 eV

  energy without entropy =      391.73025775  energy(sigma->0) =      391.74457642


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




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



 eigenvalue-minimisations  :  1576
 total energy-change (2. order) : 0.4767771E-03  (-0.3054833E-02)
 number of electron     135.9999971 magnetization       0.3415215
 augmentation part       -7.6708029 magnetization       0.0283472

 Broyden mixing:
  rms(total) = 0.93455E+01    rms(broyden)= 0.93455E+01
  rms(prec ) = 0.94483E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6849
  1.5746  1.0992  1.0992  0.9546  0.9546  0.8241  1.0334  1.0334  0.7460  0.7460
  0.7112  0.7112  0.5319  0.5319  0.4669  0.4669  0.4736  0.3488  0.3488  0.3041
  0.3041  0.2714  0.2176

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1874.44128546
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -289.77110294
  PAW double counting   =   2348610.96642868 -2348056.50014529
  entropy T*S    EENTRO =         0.01937909
  eigenvalues    EBANDS =      -623.87637590
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       391.75221254 eV

  energy without entropy =      391.73283345  energy(sigma->0) =      391.74575284


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




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



 eigenvalue-minimisations  :  1552
 total energy-change (2. order) : 0.3469775E+00  (-0.4961859E-01)
 number of electron     135.9999971 magnetization       0.3342749
 augmentation part       -7.6724168 magnetization       0.5230819

 Broyden mixing:
  rms(total) = 0.93896E+01    rms(broyden)= 0.93896E+01
  rms(prec ) = 0.94829E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6570
  1.5733  1.1009  1.1009  0.9516  0.9516  0.8215  1.0327  1.0327  0.7444  0.7444
  0.7118  0.7118  0.5322  0.5322  0.4662  0.4662  0.4733  0.3499  0.3499  0.3047
  0.3047  0.2714  0.2176  0.0218

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1873.85679023
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -289.78557368
  PAW double counting   =   2356450.87707314 -2355896.42383911
  entropy T*S    EENTRO =         0.01579759
  eigenvalues    EBANDS =      -624.08279197
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       392.09919009 eV

  energy without entropy =      392.08339250  energy(sigma->0) =      392.09392422


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




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



 eigenvalue-minimisations  :  2048
 total energy-change (2. order) : 0.4436881E-03  (-0.4176116E-02)
 number of electron     135.9999971 magnetization       0.3136227
 augmentation part       -7.6720592 magnetization       0.5589972

 Broyden mixing:
  rms(total) = 0.91788E+01    rms(broyden)= 0.91788E+01
  rms(prec ) = 0.92732E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6487
  1.5757  1.0872  1.0872  0.9460  0.9460  0.8148  1.0234  1.0234  0.7326  0.7326
  0.7043  0.7043  0.5352  0.5352  0.4524  0.4524  0.4691  0.3516  0.3516  0.3069
  0.3069  0.2708  0.2176  0.2955  0.2955

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1873.83658476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -289.78324091
  PAW double counting   =   2355913.38177859 -2355358.92915663
  entropy T*S    EENTRO =         0.01570476
  eigenvalues    EBANDS =      -624.10418161
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       392.09963377 eV

  energy without entropy =      392.08392901  energy(sigma->0) =      392.09439885


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




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



 eigenvalue-minimisations  :  1928
 total energy-change (2. order) : 0.3559296E+00  (-0.8174390E-02)
 number of electron     135.9999971 magnetization       0.2984370
 augmentation part       -7.6762976 magnetization       0.5819603

 Broyden mixing:
  rms(total) = 0.86523E+01    rms(broyden)= 0.86523E+01
  rms(prec ) = 0.87430E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7229
  1.6615  1.1190  1.1190  1.0862  1.0862  1.1595  1.1595  0.7616  1.1133  1.1133
  0.7501  0.7501  0.5355  0.5355  0.6550  0.6550  0.4525  0.4525  0.4916  0.3509
  0.3509  0.3312  0.3312  0.2175  0.2872  0.2692

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1873.14998628
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -289.80720509
  PAW double counting   =   2335085.74304858 -2334531.28386193
  entropy T*S    EENTRO =         0.01588141
  eigenvalues    EBANDS =      -624.41762767
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       392.45556337 eV

  energy without entropy =      392.43968196  energy(sigma->0) =      392.45026957


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




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



 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.2048747E+00  (-0.1343546E+00)
 number of electron     135.9999972 magnetization       0.3009041
 augmentation part       -7.6913716 magnetization       0.8924390

 Broyden mixing:
  rms(total) = 0.69451E+01    rms(broyden)= 0.69450E+01
  rms(prec ) = 0.70440E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6991
  1.6043  1.0485  1.0485  1.0502  1.0502  1.0711  1.0711  1.1348  1.1348  0.7602
  0.7559  0.7559  0.4601  0.5349  0.5349  0.6338  0.6338  0.5280  0.4488  0.4488
  0.3510  0.3510  0.3439  0.3439  0.2901  0.2696  0.2175

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1872.30182053
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -289.77398799
  PAW double counting   =   2241303.94425769 -2240749.39193841
  entropy T*S    EENTRO =         0.02532840
  eigenvalues    EBANDS =      -625.19671547
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       392.66043804 eV

  energy without entropy =      392.63510964  energy(sigma->0) =      392.65199524


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




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



 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.8124071E+00  (-0.1233430E+00)
 number of electron     135.9999972 magnetization       0.2793685
 augmentation part       -7.6981607 magnetization       0.8874925

 Broyden mixing:
  rms(total) = 0.86681E+01    rms(broyden)= 0.86681E+01
  rms(prec ) = 0.87722E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7329
  1.3037  1.3037  1.6761  1.1700  1.1700  0.8436  0.8115  1.0340  1.0340  1.1768
  1.1768  0.7654  0.7654  0.5343  0.5343  0.6505  0.6505  0.4654  0.4654  0.4731
  0.3518  0.3518  0.3445  0.3445  0.3404  0.2963  0.2701  0.2175

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1875.21322755
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -289.67322981
  PAW double counting   =   2352689.88633621 -2352135.47923768
  entropy T*S    EENTRO =         0.02276194
  eigenvalues    EBANDS =      -623.05068648
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       391.84803096 eV

  energy without entropy =      391.82526902  energy(sigma->0) =      391.84044365


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




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



 eigenvalue-minimisations  :  1952
 total energy-change (2. order) : 0.5769635E+00  (-0.4298368E-01)
 number of electron     135.9999972 magnetization       0.2821786
 augmentation part       -7.6976743 magnetization       0.5836253

 Broyden mixing:
  rms(total) = 0.86615E+01    rms(broyden)= 0.86615E+01
  rms(prec ) = 0.87569E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7229
  1.3667  1.3667  1.6948  1.1770  1.1770  1.0690  1.0690  1.1800  1.1800  0.8929
  0.7901  0.7657  0.7657  0.6541  0.6541  0.5343  0.5343  0.4644  0.4644  0.4692
  0.3392  0.3392  0.3462  0.3462  0.3038  0.3038  0.2709  0.2175  0.2298

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1874.44748173
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -289.67602392
  PAW double counting   =   2358034.79185683 -2357480.43545388
  entropy T*S    EENTRO =         0.01956069
  eigenvalues    EBANDS =      -623.18277791
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       392.42499443 eV

  energy without entropy =      392.40543373  energy(sigma->0) =      392.41847419


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




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



 eigenvalue-minimisations  :  2016
 total energy-change (2. order) : 0.1949959E+00  (-0.1122753E-01)
 number of electron     135.9999972 magnetization       0.3304542
 augmentation part       -7.6936128 magnetization       0.4515212

 Broyden mixing:
  rms(total) = 0.82463E+01    rms(broyden)= 0.82463E+01
  rms(prec ) = 0.83415E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7262
  1.4071  1.4071  1.7445  1.1673  1.1673  0.9266  1.0932  1.0932  1.1684  1.1684
  0.7766  0.7603  0.7603  0.6459  0.6459  0.5344  0.5344  0.4189  0.4189  0.4630
  0.4630  0.4637  0.3581  0.3581  0.3717  0.3439  0.3439  0.2936  0.2700  0.2175

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1874.22087027
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -289.67020982
  PAW double counting   =   2358451.65980572 -2357897.31553658
  entropy T*S    EENTRO =         0.01931871
  eigenvalues    EBANDS =      -623.20783175
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       392.61999036 eV

  energy without entropy =      392.60067165  energy(sigma->0) =      392.61355079


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




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



 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.4196970E+00  (-0.1575085E-01)
 number of electron     135.9999972 magnetization       0.4152492
 augmentation part       -7.6917322 magnetization       0.2670113

 Broyden mixing:
  rms(total) = 0.90008E+01    rms(broyden)= 0.90008E+01
  rms(prec ) = 0.90942E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7537
  1.5661  1.5661  1.7653  1.1819  1.1819  0.9656  1.1272  1.1272  1.1786  1.1786
  0.7683  0.7616  0.7616  0.7451  0.7451  0.5343  0.5343  0.6363  0.6363  0.4745
  0.4745  0.5002  0.3784  0.3784  0.3682  0.3682  0.3399  0.3399  0.2175  0.2922
  0.2699

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1875.60538410
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -289.57648909
  PAW double counting   =   2401009.41493813 -2400455.11258269
  entropy T*S    EENTRO =         0.02093719
  eigenvalues    EBANDS =      -622.29644039
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       392.20029340 eV

  energy without entropy =      392.17935621  energy(sigma->0) =      392.19331434


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




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



 eigenvalue-minimisations  :  1552
 total energy-change (2. order) : 0.5996384E+00  (-0.2537209E+00)
 number of electron     135.9999972 magnetization       0.6420632
 augmentation part       -7.6884895 magnetization      -0.1751278

 Broyden mixing:
  rms(total) = 0.98749E+01    rms(broyden)= 0.98749E+01
  rms(prec ) = 0.99534E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7929
  1.8288  1.8288  1.6960  1.2443  1.2443  1.2395  1.2395  0.9830  1.2124  1.2124
  0.7643  0.9749  0.9749  0.7847  0.7847  0.6750  0.6750  0.5342  0.5342  0.4864
  0.4864  0.4323  0.4323  0.4469  0.4469  0.3726  0.3726  0.3421  0.3421  0.2926
  0.2699  0.2175

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1875.78239749
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -289.21004171
  PAW double counting   =   2451745.89706152 -2451191.62247864
  entropy T*S    EENTRO =         0.02766939
  eigenvalues    EBANDS =      -621.86519557
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       392.79993183 eV

  energy without entropy =      392.77226244  energy(sigma->0) =      392.79070870


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




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



 eigenvalue-minimisations  :  1504
 total energy-change (2. order) : 0.1458940E+02  (-0.5375342E+01)
 number of electron     135.9999972 magnetization       0.7400877
 augmentation part       -7.6623787 magnetization      -0.8790799

 Broyden mixing:
  rms(total) = 0.14575E+02    rms(broyden)= 0.14575E+02
  rms(prec ) = 0.14626E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7973
  1.9362  1.9362  1.7053  1.2719  1.2719  1.3096  1.3096  0.9865  0.7633  1.2411
  1.2411  1.0084  1.0084  0.7819  0.7819  0.5341  0.5341  0.6401  0.6401  0.4682
  0.4682  0.4822  0.4822  0.5070  0.3910  0.3910  0.3786  0.3786  0.3415  0.3415
  0.2175  0.2699  0.2925

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1883.53586414
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -278.61653574
  PAW double counting   =   2716849.35954603 -2716295.32846898
  entropy T*S    EENTRO =         0.03083082
  eigenvalues    EBANDS =      -609.87549054
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       407.38933180 eV

  energy without entropy =      407.35850098  energy(sigma->0) =      407.37905486


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




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



 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.7522042E+01  (-0.1117748E+01)
 number of electron     135.9999971 magnetization       0.8114208
 augmentation part       -7.6471045 magnetization      -0.8209831

 Broyden mixing:
  rms(total) = 0.16563E+02    rms(broyden)= 0.16563E+02
  rms(prec ) = 0.16605E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7914
  1.9553  1.9553  1.6941  1.2809  1.2809  1.3153  1.3153  0.9876  1.2381  1.2381
  0.7628  1.0256  1.0256  0.7819  0.7819  0.6559  0.6559  0.5342  0.5342  0.5197
  0.5197  0.4805  0.4805  0.5098  0.4018  0.4018  0.3755  0.3755  0.3621  0.3401
  0.3401  0.2175  0.2699  0.2926

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1885.74773164
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -273.19906789
  PAW double counting   =   2818841.06162222 -2818287.12546235
  entropy T*S    EENTRO =         0.02521004
  eigenvalues    EBANDS =      -605.45851089
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       414.91137384 eV

  energy without entropy =      414.88616380  energy(sigma->0) =      414.90297049


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




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



 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.1057501E+01  (-0.3669237E+00)
 number of electron     135.9999971 magnetization       0.9835596
 augmentation part       -7.6403309 magnetization      -0.7422089

 Broyden mixing:
  rms(total) = 0.17507E+02    rms(broyden)= 0.17507E+02
  rms(prec ) = 0.17545E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8063
  1.9387  1.9387  1.8171  1.2841  1.2841  0.9886  1.2722  1.2722  0.7623  1.1147
  1.1147  1.1884  1.1884  0.7808  0.7808  0.7982  0.7982  0.6818  0.6818  0.5341
  0.5341  0.4949  0.4949  0.4768  0.4768  0.4851  0.4067  0.4067  0.3809  0.3809
  0.3418  0.3418  0.2925  0.2699  0.2175

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1887.16184313
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -273.12049999
  PAW double counting   =   2873177.67699122 -2872623.80500041
  entropy T*S    EENTRO =         0.02080128
  eigenvalues    EBANDS =      -602.99688868
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       415.96887463 eV

  energy without entropy =      415.94807335  energy(sigma->0) =      415.96194087


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




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



 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.1441668E+02  (-0.2643269E+01)
 number of electron     135.9999971 magnetization       1.1137144
 augmentation part       -7.6176419 magnetization      -0.3033690

 Broyden mixing:
  rms(total) = 0.17877E+02    rms(broyden)= 0.17877E+02
  rms(prec ) = 0.17910E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7992
  1.9262  1.9262  1.6029  1.2768  1.2768  0.9890  1.2711  1.2711  1.2788  1.2788
  0.7621  1.1548  1.1548  0.7948  0.7948  0.7818  0.7818  0.7599  0.7599  0.5339
  0.5339  0.4979  0.4979  0.4920  0.4920  0.4690  0.4044  0.4044  0.3788  0.3788
  0.3856  0.3407  0.3407  0.2925  0.2699  0.2175

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1890.76325919
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -283.65897632
  PAW double counting   =   2891549.46738892 -2890995.65279937
  entropy T*S    EENTRO =         0.00504479
  eigenvalues    EBANDS =      -603.20051990
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       401.55219328 eV

  energy without entropy =      401.54714849  energy(sigma->0) =      401.55051168


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




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



 eigenvalue-minimisations  :  1888
 total energy-change (2. order) :-0.2544394E+01  (-0.1990595E+01)
 number of electron     135.9999971 magnetization       1.0740214
 augmentation part       -7.6212825 magnetization      -0.2731242

 Broyden mixing:
  rms(total) = 0.15924E+02    rms(broyden)= 0.15924E+02
  rms(prec ) = 0.15964E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7890
  1.9179  1.9179  1.6443  1.3764  1.3764  1.2683  1.2683  0.9891  1.2462  1.2462
  0.7621  1.1569  1.1569  0.8034  0.8034  0.7419  0.7419  0.7378  0.7378  0.5331
  0.5331  0.4594  0.4594  0.5134  0.5134  0.4579  0.4014  0.4014  0.4047  0.4047
  0.3766  0.3766  0.3425  0.3425  0.2175  0.2699  0.2925

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1889.03244885
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -285.11801114
  PAW double counting   =   2761565.94077100 -2761011.98040358
  entropy T*S    EENTRO =        -0.01174404
  eigenvalues    EBANDS =      -606.14567808
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       399.00779965 eV

  energy without entropy =      399.01954370  energy(sigma->0) =      399.01171433


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




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



 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.2349155E+00  (-0.3575771E+00)
 number of electron     135.9999971 magnetization       1.0838359
 augmentation part       -7.6314885 magnetization      -0.9092372

 Broyden mixing:
  rms(total) = 0.15887E+02    rms(broyden)= 0.15887E+02
  rms(prec ) = 0.15923E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7695
  1.9166  1.9166  1.6751  1.3857  1.3857  1.2677  1.2677  0.9891  1.2469  1.2469
  0.7621  1.1534  1.1534  0.8029  0.8029  0.7380  0.7380  0.7369  0.7369  0.5331
  0.5331  0.4502  0.4502  0.5108  0.5108  0.4549  0.3977  0.3977  0.4029  0.4029
  0.3760  0.3760  0.3427  0.3427  0.2925  0.2699  0.2175  0.0568

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1888.53524652
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -285.14126892
  PAW double counting   =   2770053.19758255 -2769499.25093541
  entropy T*S    EENTRO =        -0.01049778
  eigenvalues    EBANDS =      -606.37223313
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       399.24271514 eV

  energy without entropy =      399.25321292  energy(sigma->0) =      399.24621440


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




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



 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.5747038E-01  (-0.8519185E-01)
 number of electron     135.9999971 magnetization       1.0558203
 augmentation part       -7.6309513 magnetization      -1.1556006

 Broyden mixing:
  rms(total) = 0.15800E+02    rms(broyden)= 0.15800E+02
  rms(prec ) = 0.15839E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7598
  1.9174  1.9174  1.6359  1.2691  1.2691  1.3406  1.3406  0.9891  1.2631  1.2631
  0.7620  1.0613  1.0613  0.8077  0.8077  0.7616  0.7616  0.8123  0.8123  0.5335
  0.5335  0.5037  0.5037  0.4510  0.4510  0.4499  0.4042  0.4042  0.3941  0.3941
  0.3753  0.3753  0.3428  0.3428  0.2925  0.2699  0.2175  0.2699  0.2699

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1888.73731075
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -284.97354320
  PAW double counting   =   2766262.73482969 -2765708.78751557
  entropy T*S    EENTRO =        -0.00313255
  eigenvalues    EBANDS =      -606.40339721
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       399.18524476 eV

  energy without entropy =      399.18837731  energy(sigma->0) =      399.18628894


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




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



 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.1626944E+01  (-0.7151909E-01)
 number of electron     135.9999971 magnetization       0.9968625
 augmentation part       -7.6309162 magnetization      -1.3281687

 Broyden mixing:
  rms(total) = 0.15739E+02    rms(broyden)= 0.15739E+02
  rms(prec ) = 0.15779E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7529
  1.9162  1.9162  1.2678  1.2678  1.3495  1.3495  0.9890  1.4227  1.4227  1.2774
  1.2774  0.7620  0.8089  0.8089  0.9217  0.7608  0.7608  0.8085  0.8085  0.5335
  0.5335  0.3791  0.3791  0.4694  0.4694  0.5083  0.5083  0.4470  0.4020  0.4020
  0.3943  0.3943  0.3755  0.3755  0.3428  0.3428  0.2925  0.2699  0.2175  0.1820

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1888.95351239
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -285.89364612
  PAW double counting   =   2759570.06708711 -2759016.10514765
  entropy T*S    EENTRO =         0.00738829
  eigenvalues    EBANDS =      -606.91918295
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       397.55830064 eV

  energy without entropy =      397.55091236  energy(sigma->0) =      397.55583788


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




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



 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.2775387E+00  (-0.1017393E+00)
 number of electron     135.9999972 magnetization       0.9393171
 augmentation part       -7.6340228 magnetization      -1.4815105

 Broyden mixing:
  rms(total) = 0.15112E+02    rms(broyden)= 0.15112E+02
  rms(prec ) = 0.15151E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7537
  1.9135  1.9135  1.2666  1.2666  1.3429  1.3429  0.9889  1.4334  1.4334  1.2927
  1.2927  0.7620  0.8034  0.8034  0.9248  0.7481  0.7481  0.7943  0.7943  0.5323
  0.5323  0.5331  0.5331  0.4712  0.4712  0.5078  0.5078  0.4423  0.4030  0.4030
  0.4091  0.4091  0.3768  0.3768  0.3426  0.3426  0.2925  0.2699  0.2175  0.3312
  0.3312

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1887.86549576
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -286.32210042
  PAW double counting   =   2720562.05564755 -2720008.03813979
  entropy T*S    EENTRO =         0.00311319
  eigenvalues    EBANDS =      -607.90757719
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       397.28076193 eV

  energy without entropy =      397.27764874  energy(sigma->0) =      397.27972420


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




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



 eigenvalue-minimisations  :  1656
 total energy-change (2. order) : 0.3666381E+00  (-0.9903136E-01)
 number of electron     135.9999972 magnetization       0.8910302
 augmentation part       -7.6294723 magnetization      -1.3674208

 Broyden mixing:
  rms(total) = 0.15229E+02    rms(broyden)= 0.15229E+02
  rms(prec ) = 0.15268E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7675
  1.8963  1.8963  1.7617  1.4217  1.4217  1.2606  1.2606  0.9888  1.2509  1.2509
  0.7619  1.1540  1.1540  0.7918  0.7918  0.7942  0.7942  0.7125  0.7125  0.7243
  0.7243  0.5782  0.5782  0.5340  0.5340  0.5067  0.5067  0.4487  0.4487  0.4496
  0.4071  0.4071  0.3814  0.3814  0.3774  0.3774  0.2175  0.3419  0.3419  0.2699
  0.2925  0.3281

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1887.66890916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -286.03510535
  PAW double counting   =   2725878.38706795 -2725324.36057158
  entropy T*S    EENTRO =        -0.00321865
  eigenvalues    EBANDS =      -608.02717753
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       397.64740003 eV

  energy without entropy =      397.65061868  energy(sigma->0) =      397.64847291


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




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



 eigenvalue-minimisations  :  1720
 total energy-change (2. order) : 0.4530002E+00  (-0.8699447E-01)
 number of electron     135.9999972 magnetization       0.8997065
 augmentation part       -7.6275585 magnetization      -1.2315542

 Broyden mixing:
  rms(total) = 0.15412E+02    rms(broyden)= 0.15412E+02
  rms(prec ) = 0.15450E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7539
  1.9011  1.9011  1.6838  1.3965  1.3965  1.2618  1.2618  0.9888  1.2537  1.2537
  0.7620  1.1803  1.1803  0.7501  0.7501  0.7914  0.7914  0.7020  0.7020  0.6103
  0.6103  0.7265  0.7265  0.2592  0.5341  0.5341  0.5031  0.5031  0.4599  0.4599
  0.4511  0.4076  0.4076  0.3800  0.3800  0.3785  0.3785  0.2175  0.3417  0.3417
  0.2699  0.2925  0.3367

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1887.43804550
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -285.87312248
  PAW double counting   =   2737024.58222735 -2736470.56446467
  entropy T*S    EENTRO =        -0.01076529
  eigenvalues    EBANDS =      -607.95074354
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       398.10040023 eV

  energy without entropy =      398.11116551  energy(sigma->0) =      398.10398866


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




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



 eigenvalue-minimisations  :  1440
 total energy-change (2. order) : 0.9609995E+00  (-0.3984758E+00)
 number of electron     135.9999971 magnetization       0.9126116
 augmentation part       -7.6290118 magnetization      -0.5417864

 Broyden mixing:
  rms(total) = 0.14972E+02    rms(broyden)= 0.14972E+02
  rms(prec ) = 0.15002E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7424
  1.9022  1.9022  1.6896  1.3844  1.3844  1.2618  1.2618  0.9888  1.2635  1.2635
  0.7620  1.1823  1.1823  0.7597  0.7597  0.7898  0.7898  0.3854  0.7021  0.7021
  0.6166  0.6166  0.7233  0.7233  0.5341  0.5341  0.5025  0.5025  0.4619  0.4619
  0.4519  0.4073  0.4073  0.3805  0.3805  0.3786  0.3786  0.3417  0.3417  0.2175
  0.2699  0.2925  0.3346  0.0875

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1887.18416980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -285.60394095
  PAW double counting   =   2719949.75162612 -2719395.70930354
  entropy T*S    EENTRO =        -0.00863305
  eigenvalues    EBANDS =      -607.53949339
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       399.06139973 eV

  energy without entropy =      399.07003278  energy(sigma->0) =      399.06427742


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




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



 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.5883710E+00  (-0.5179021E-01)
 number of electron     135.9999971 magnetization       0.8122245
 augmentation part       -7.6290395 magnetization      -0.6167351

 Broyden mixing:
  rms(total) = 0.14685E+02    rms(broyden)= 0.14685E+02
  rms(prec ) = 0.14714E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7732
  2.3804  1.7319  1.7319  1.6691  1.6691  1.3476  1.3476  1.0531  1.0531  1.3768
  1.3768  0.6929  0.7340  0.7340  0.8655  0.8655  0.6280  0.6280  0.5784  0.5784
  0.3446  0.3446  0.5929  0.5064  0.5064  0.5190  0.5190  0.1687  0.3618  0.3618
  0.4127  0.4127  0.2681  0.2918  0.2918  0.3757  0.3757  0.4290  0.4103  0.3914

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1887.25643780
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -285.38274461
  PAW double counting   =   2711887.41715619 -2711333.36786102
  entropy T*S    EENTRO =        -0.00950004
  eigenvalues    EBANDS =      -607.10615630
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       399.64977076 eV

  energy without entropy =      399.65927080  energy(sigma->0) =      399.65293744


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




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



 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.5241909E+01  (-0.1366525E+01)
 number of electron     135.9999970 magnetization       0.6858518
 augmentation part       -7.6383490 magnetization       0.3946794

 Broyden mixing:
  rms(total) = 0.69124E+01    rms(broyden)= 0.69124E+01
  rms(prec ) = 0.69365E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7559
  2.3958  1.7852  1.7852  1.3324  1.3324  1.0689  1.0689  1.5775  1.5775  1.3552
  1.3552  0.6980  0.7457  0.7457  0.8719  0.8719  0.5862  0.5862  0.5335  0.5335
  0.3807  0.3807  0.5295  0.5295  0.5909  0.5257  0.5257  0.1849  0.1849  0.3568
  0.3568  0.3944  0.3944  0.2669  0.2871  0.2871  0.3737  0.3737  0.4226  0.4226
  0.4153

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1873.80958858
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -283.97416502
  PAW double counting   =   2322729.10819806 -2322174.58251733
  entropy T*S    EENTRO =         0.01657785
  eigenvalues    EBANDS =      -617.22213936
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       404.89167996 eV

  energy without entropy =      404.87510211  energy(sigma->0) =      404.88615401


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




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



 eigenvalue-minimisations  :  1616
 total energy-change (2. order) : 0.4312054E-01  (-0.6176309E+00)
 number of electron     135.9999970 magnetization       0.6662556
 augmentation part       -7.6067950 magnetization       0.0939512

 Broyden mixing:
  rms(total) = 0.62581E+01    rms(broyden)= 0.62580E+01
  rms(prec ) = 0.62833E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7527
  2.4025  1.8367  1.8367  1.3280  1.3280  1.0724  1.0724  1.5668  1.5668  1.3508
  1.3508  0.6967  0.7438  0.7438  0.8716  0.8716  0.2192  0.5607  0.5607  0.6129
  0.6129  0.4152  0.4152  0.5383  0.5383  0.5929  0.5491  0.5491  0.1781  0.3364
  0.3364  0.3857  0.3857  0.3913  0.3913  0.4300  0.4300  0.4144  0.2934  0.2934
  0.2634  0.2782

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1872.73126034
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -283.78627705
  PAW double counting   =   2342929.66546500 -2342375.17692095
  entropy T*S    EENTRO =         0.02850127
  eigenvalues    EBANDS =      -618.42002177
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       404.93480050 eV

  energy without entropy =      404.90629923  energy(sigma->0) =      404.92530007


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




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



 eigenvalue-minimisations  :  1984
 total energy-change (2. order) : 0.1713814E+01  (-0.9412066E-01)
 number of electron     135.9999970 magnetization       0.6618491
 augmentation part       -7.6052445 magnetization       0.6911598

 Broyden mixing:
  rms(total) = 0.55652E+01    rms(broyden)= 0.55651E+01
  rms(prec ) = 0.56001E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7376
  2.4040  1.8418  1.8418  1.3282  1.3282  1.0734  1.0734  1.5848  1.5848  1.3165
  1.3165  0.6960  0.7424  0.7424  0.8772  0.8772  0.2646  0.5589  0.5589  0.6206
  0.6206  0.0705  0.5425  0.5425  0.4214  0.4214  0.5592  0.5592  0.5516  0.3291
  0.3291  0.1976  0.3886  0.3886  0.4326  0.4326  0.4150  0.3735  0.3735  0.2571
  0.2881  0.2881  0.3022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1872.00602152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -282.54991484
  PAW double counting   =   2330035.33702100 -2329480.88669164
  entropy T*S    EENTRO =         0.00282452
  eigenvalues    EBANDS =      -618.60391768
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       406.64861418 eV

  energy without entropy =      406.64578966  energy(sigma->0) =      406.64767268


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




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



 eigenvalue-minimisations  :  1960
 total energy-change (2. order) :-0.7048987E-01  (-0.1678609E-01)
 number of electron     135.9999970 magnetization       0.6818741
 augmentation part       -7.6053431 magnetization       0.9535784

 Broyden mixing:
  rms(total) = 0.46199E+01    rms(broyden)= 0.46198E+01
  rms(prec ) = 0.46616E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7238
  2.4006  1.8511  1.8511  1.3283  1.3283  1.0720  1.0720  1.5909  1.5909  1.3183
  1.3183  0.6896  0.7442  0.7442  0.8725  0.8725  0.2834  0.5551  0.5551  0.6229
  0.6229  0.0442  0.5420  0.5420  0.4231  0.4231  0.5531  0.5531  0.5660  0.1253
  0.3232  0.3232  0.3894  0.3894  0.4279  0.4279  0.4286  0.3731  0.3731  0.1991
  0.2535  0.2890  0.2890  0.3032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1871.98570735
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -282.60807148
  PAW double counting   =   2328572.87605091 -2328018.42412119
  entropy T*S    EENTRO =         0.00035014
  eigenvalues    EBANDS =      -618.63569106
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       406.57812431 eV

  energy without entropy =      406.57777417  energy(sigma->0) =      406.57800760


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




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



 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.7349687E+00  (-0.5343245E-01)
 number of electron     135.9999970 magnetization       0.7756591
 augmentation part       -7.6068474 magnetization       1.0236857

 Broyden mixing:
  rms(total) = 0.42120E+01    rms(broyden)= 0.42120E+01
  rms(prec ) = 0.42596E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7032
  2.1451  2.0774  2.0774  1.1186  1.3862  1.3862  0.9261  1.3299  0.6444  0.8467
  0.8467  1.0380  1.0380  0.2769  0.5753  0.5753  0.7524  0.7524  0.0553  0.6341
  0.6341  0.5300  0.5300  0.2676  0.2676  0.1157  0.3492  0.3492  0.4641  0.4641
  0.3945  0.3945  0.4356  0.4356  0.4112  0.2699  0.3649  0.3206  0.3245  0.3245

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1872.08177214
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -283.14283859
  PAW double counting   =   2304171.78684699 -2303617.32239528
  entropy T*S    EENTRO =        -0.00200737
  eigenvalues    EBANDS =      -618.74999233
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       405.84315562 eV

  energy without entropy =      405.84516299  energy(sigma->0) =      405.84382474


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




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



 eigenvalue-minimisations  :  1656
 total energy-change (2. order) : 0.9221375E+01  (-0.8956825E+00)
 number of electron     135.9999970 magnetization       0.3906847
 augmentation part       -7.6027064 magnetization       0.6366640

 Broyden mixing:
  rms(total) = 0.68496E+01    rms(broyden)= 0.68494E+01
  rms(prec ) = 0.68762E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7076
  2.1451  2.0833  2.0833  1.1510  1.4077  1.4077  0.9450  0.7334  0.9212  0.9212
  1.2360  1.0073  1.0073  0.5752  0.5752  0.1972  0.7533  0.7533  0.3218  0.3218
  0.6658  0.6658  0.5336  0.5336  0.1580  0.1580  0.3532  0.3532  0.4551  0.4551
  0.4964  0.4052  0.4052  0.4177  0.4177  0.2618  0.2907  0.2907  0.3451  0.4120
  0.3898

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1881.22076183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -275.54480894
  PAW double counting   =   2450834.67149987 -2450280.21202249
  entropy T*S    EENTRO =         0.01892537
  eigenvalues    EBANDS =      -608.00361571
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       415.06453063 eV

  energy without entropy =      415.04560526  energy(sigma->0) =      415.05822217


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




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



 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.2990309E+01  (-0.4500781E+00)
 number of electron     135.9999970 magnetization      -0.0137873
 augmentation part       -7.5871472 magnetization       1.3958733

 Broyden mixing:
  rms(total) = 0.72009E+01    rms(broyden)= 0.72007E+01
  rms(prec ) = 0.72187E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7188
  2.1331  2.0502  2.0502  1.5587  1.5587  1.1661  0.9865  0.7687  1.0057  1.0057
  1.1946  1.0436  1.0436  0.5934  0.5934  0.7642  0.7642  0.1853  0.3712  0.3712
  0.6742  0.6742  0.5052  0.5052  0.1226  0.1226  0.3817  0.3817  0.4976  0.4976
  0.4768  0.4768  0.4017  0.4017  0.4522  0.4522  0.4163  0.3742  0.2630  0.2908
  0.2908  0.3227

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1875.68036729
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -278.68479379
  PAW double counting   =   2432803.61055925 -2432249.12693524
  entropy T*S    EENTRO =         0.03433830
  eigenvalues    EBANDS =      -613.43389404
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       412.07422152 eV

  energy without entropy =      412.03988322  energy(sigma->0) =      412.06277542


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




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



 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.5386597E+01  (-0.4952714E+00)
 number of electron     135.9999970 magnetization      -0.2813760
 augmentation part       -7.5886678 magnetization       1.8617916

 Broyden mixing:
  rms(total) = 0.58470E+01    rms(broyden)= 0.58470E+01
  rms(prec ) = 0.58756E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7119
  2.0791  2.0791  2.1365  1.4679  1.4679  1.2270  0.9297  1.0728  1.0728  1.3585
  0.7633  0.9499  0.9499  0.5999  0.5999  0.7847  0.7847  0.1996  0.3841  0.3841
  0.6916  0.6916  0.3694  0.3694  0.5233  0.5233  0.1714  0.1714  0.4654  0.4654
  0.3683  0.3683  0.4871  0.4425  0.4425  0.3650  0.3650  0.3901  0.3901  0.3745
  0.2952  0.2952  0.2925

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1873.36365413
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -283.02565351
  PAW double counting   =   2396947.48556695 -2396392.92033036
  entropy T*S    EENTRO =         0.01934824
  eigenvalues    EBANDS =      -616.86296696
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       406.68762458 eV

  energy without entropy =      406.66827633  energy(sigma->0) =      406.68117516


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




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



 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.2712634E+01  (-0.7037381E+00)
 number of electron     135.9999970 magnetization      -0.4073442
 augmentation part       -7.5960440 magnetization       1.9648057

 Broyden mixing:
  rms(total) = 0.48919E+01    rms(broyden)= 0.48919E+01
  rms(prec ) = 0.49225E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7056
  2.1811  2.0084  2.0084  1.2065  1.4476  1.4476  0.9528  1.3882  1.0778  1.0778
  0.7625  0.9536  0.9536  0.6356  0.6356  0.7457  0.7457  0.1923  0.5591  0.5591
  0.6882  0.6882  0.2787  0.2787  0.5417  0.5417  0.0976  0.0976  0.4837  0.4837
  0.3901  0.3901  0.3988  0.3988  0.4683  0.4683  0.4389  0.4206  0.4206  0.3712
  0.2616  0.3016  0.3016  0.2974

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1872.14885997
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -285.00199436
  PAW double counting   =   2353448.55458937 -2352893.91763703
  entropy T*S    EENTRO =         0.00872615
  eigenvalues    EBANDS =      -618.87514836
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       403.97499015 eV

  energy without entropy =      403.96626400  energy(sigma->0) =      403.97208143


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




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



 eigenvalue-minimisations  :  1832
 total energy-change (2. order) :-0.1100401E+01  (-0.6026117E+00)
 number of electron     135.9999970 magnetization      -0.9090459
 augmentation part       -7.6075161 magnetization       1.3275070

 Broyden mixing:
  rms(total) = 0.45874E+01    rms(broyden)= 0.45874E+01
  rms(prec ) = 0.46168E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6886
  2.1143  1.7581  1.1146  1.0230  1.4650  1.4650  0.7843  1.2460  1.2460  0.9391
  0.9391  1.0360  1.0360  0.6237  0.6237  0.1761  0.5668  0.5668  0.3673  0.3673
  0.5814  0.5814  0.1090  0.1090  0.4201  0.4201  0.5102  0.5102  0.3830  0.3830
  0.5596  0.5077  0.5077  0.4658  0.4658  0.2771  0.2771  0.3313  0.3313  0.3546

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1871.37903905
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -285.63161031
  PAW double counting   =   2330527.71599587 -2329973.03614142
  entropy T*S    EENTRO =         0.00330861
  eigenvalues    EBANDS =      -620.15323895
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       402.87458909 eV

  energy without entropy =      402.87128048  energy(sigma->0) =      402.87348622


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




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



 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.9259146E+01  (-0.5688838E+01)
 number of electron     135.9999971 magnetization      -1.1337253
 augmentation part       -7.6334598 magnetization       1.0239574

 Broyden mixing:
  rms(total) = 0.94654E+00    rms(broyden)= 0.94637E+00
  rms(prec ) = 0.99423E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6972
  2.1532  2.1532  1.2397  1.7894  0.9797  1.3386  1.3386  0.7810  1.3440  0.9559
  0.9559  0.6178  0.6178  0.6978  0.6978  0.7866  0.7866  0.1782  0.3481  0.3481
  0.4179  0.4179  0.6183  0.6183  0.1103  0.1103  0.4988  0.4988  0.3825  0.3825
  0.5050  0.5050  0.4738  0.4738  0.4426  0.4426  0.2766  0.2766  0.3795  0.3237
  0.3237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1866.48433489
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -278.95010447
  PAW double counting   =   2105109.86470955 -2104554.93791979
  entropy T*S    EENTRO =         0.00926005
  eigenvalues    EBANDS =      -622.72318960
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       412.13373518 eV

  energy without entropy =      412.12447513  energy(sigma->0) =      412.13064849


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




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



 eigenvalue-minimisations  :  1712
 total energy-change (2. order) : 0.1413619E+01  (-0.8983305E+00)
 number of electron     135.9999970 magnetization      -1.1116679
 augmentation part       -7.6659235 magnetization       1.2492522

 Broyden mixing:
  rms(total) = 0.80590E+00    rms(broyden)= 0.80587E+00
  rms(prec ) = 0.84136E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6932
  2.2270  2.2270  1.2835  1.7938  0.9632  1.2945  1.2945  0.7730  1.3301  1.0240
  1.0240  0.7173  0.7173  0.6123  0.6123  0.1829  0.7080  0.7080  0.4670  0.4670
  0.3328  0.3328  0.6546  0.6546  0.1058  0.1058  0.4984  0.4984  0.3812  0.3812
  0.5397  0.4988  0.4988  0.4221  0.4221  0.4237  0.4237  0.3201  0.3201  0.2750
  0.2750  0.3237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1865.66579159
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -278.18130909
  PAW double counting   =   2077487.24991115 -2076932.26930450
  entropy T*S    EENTRO =         0.00953280
  eigenvalues    EBANDS =      -622.95099894
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       413.54735417 eV

  energy without entropy =      413.53782137  energy(sigma->0) =      413.54417657


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




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



 eigenvalue-minimisations  :  1848
 total energy-change (2. order) :-0.1341420E+01  (-0.2648536E+00)
 number of electron     135.9999970 magnetization      -1.1153419
 augmentation part       -7.6678190 magnetization       1.1935750

 Broyden mixing:
  rms(total) = 0.92996E+00    rms(broyden)= 0.92987E+00
  rms(prec ) = 0.95467E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6864
  2.2590  2.2590  1.7971  1.0824  1.0440  0.7916  1.2990  1.2990  1.3591  1.0413
  1.0413  0.6479  0.6479  0.6526  0.6526  0.5139  0.5139  0.1854  0.1627  0.7208
  0.7208  0.3159  0.3159  0.6574  0.6574  0.5175  0.5175  0.1505  0.1505  0.5394
  0.3574  0.3574  0.4931  0.4931  0.4155  0.4155  0.2593  0.2593  0.4201  0.4201
  0.4036  0.4036  0.3016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1866.79496697
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -279.17031986
  PAW double counting   =   2068773.99881040 -2068219.02951674
  entropy T*S    EENTRO =         0.01230030
  eigenvalues    EBANDS =      -622.16568698
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       412.20593449 eV

  energy without entropy =      412.19363420  energy(sigma->0) =      412.20183440


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




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



 eigenvalue-minimisations  :  2152
 total energy-change (2. order) : 0.4474549E-01  (-0.1706010E-01)
 number of electron     135.9999970 magnetization      -1.1058676
 augmentation part       -7.6697686 magnetization       1.1902951

 Broyden mixing:
  rms(total) = 0.81911E+00    rms(broyden)= 0.81911E+00
  rms(prec ) = 0.84747E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6657
  2.2449  2.2449  1.0740  1.0740  1.4827  0.7852  1.3764  1.2249  1.2249  1.0736
  1.0736  0.7442  0.7442  0.6640  0.6640  0.5280  0.5280  0.7333  0.7333  0.1901
  0.6619  0.6619  0.0790  0.0790  0.2849  0.2849  0.4879  0.4879  0.3856  0.3856
  0.5534  0.4945  0.4945  0.3865  0.3865  0.1581  0.1581  0.3924  0.3924  0.4142
  0.4142  0.2877  0.2877  0.2621

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1866.74932361
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -279.12479634
  PAW double counting   =   2068807.63397223 -2068252.66434817
  entropy T*S    EENTRO =         0.01191905
  eigenvalues    EBANDS =      -622.21205752
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       412.25067998 eV

  energy without entropy =      412.23876094  energy(sigma->0) =      412.24670697


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




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



 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.1890202E+00  (-0.7521234E-02)
 number of electron     135.9999970 magnetization      -1.1611301
 augmentation part       -7.6702994 magnetization       1.0912274

 Broyden mixing:
  rms(total) = 0.83782E+00    rms(broyden)= 0.83782E+00
  rms(prec ) = 0.86611E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6648
  2.2416  2.2416  1.1754  1.5421  0.7725  1.0418  1.0418  1.1967  1.1967  0.8370
  0.8370  0.3531  0.6372  0.6372  0.2217  0.2217  0.8262  0.7247  0.7247  0.4202
  0.4202  0.6363  0.6363  0.4622  0.4622  0.0843  0.2269  0.2269  0.4976  0.4976
  0.3387  0.3387  0.4754  0.4450  0.4222  0.4222  0.2756  0.2756  0.2785  0.2785

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1866.77025841
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -279.00207544
  PAW double counting   =   2066974.74623661 -2066419.77209394
  entropy T*S    EENTRO =         0.01200551
  eigenvalues    EBANDS =      -622.12942852
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       412.43970016 eV

  energy without entropy =      412.42769465  energy(sigma->0) =      412.43569833


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




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



 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.9755687E+00  (-0.8450564E-01)
 number of electron     135.9999970 magnetization      -1.1172043
 augmentation part       -7.6703342 magnetization       1.1724786

 Broyden mixing:
  rms(total) = 0.94034E+00    rms(broyden)= 0.94032E+00
  rms(prec ) = 0.96524E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6649
  2.2333  2.2333  1.2115  1.5486  0.7814  1.0657  1.0657  1.1953  1.1953  0.8540
  0.8540  0.2995  0.6299  0.6299  0.2200  0.8236  0.7491  0.7491  0.3405  0.3405
  0.4286  0.4286  0.6298  0.6298  0.4488  0.4488  0.5108  0.5108  0.1937  0.1937
  0.3318  0.3318  0.1665  0.4953  0.4322  0.4322  0.4086  0.4086  0.2669  0.2669
  0.2773

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1867.05305100
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -278.21150011
  PAW double counting   =   2057789.57030139 -2057234.58496684
  entropy T*S    EENTRO =         0.01104461
  eigenvalues    EBANDS =      -621.67187353
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       413.41526886 eV

  energy without entropy =      413.40422425  energy(sigma->0) =      413.41158732


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




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



 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.5875619E+00  (-0.6319546E-01)
 number of electron     135.9999970 magnetization      -0.9573421
 augmentation part       -7.6673696 magnetization       1.2585452

 Broyden mixing:
  rms(total) = 0.92738E+00    rms(broyden)= 0.92737E+00
  rms(prec ) = 0.95590E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6882
  2.2784  2.2784  1.3326  1.3053  1.3053  1.5189  0.7267  1.1969  1.1969  0.9256
  0.9256  0.2999  0.6151  0.6151  0.6267  0.6267  0.2198  0.8386  0.7442  0.7442
  0.3403  0.3403  0.6052  0.6052  0.3615  0.3615  0.5318  0.5318  0.5325  0.4581
  0.4581  0.4685  0.4685  0.2561  0.2561  0.4300  0.3208  0.3208  0.1794  0.1908
  0.2339  0.3302

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1866.67996287
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -278.68172363
  PAW double counting   =   2057895.54474152 -2057340.55558136
  entropy T*S    EENTRO =         0.00981110
  eigenvalues    EBANDS =      -622.16489213
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       412.82770697 eV

  energy without entropy =      412.81789587  energy(sigma->0) =      412.82443660


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




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



 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.7292832E+00  (-0.6577281E+00)
 number of electron     135.9999971 magnetization      -0.7398141
 augmentation part       -7.6667289 magnetization       0.8954191

 Broyden mixing:
  rms(total) = 0.10035E+01    rms(broyden)= 0.10035E+01
  rms(prec ) = 0.10406E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6974
  2.2821  2.2821  1.2433  1.3658  1.3658  0.7403  1.5234  0.9572  0.9572  1.2375
  1.2375  0.6767  0.6767  0.3157  0.6236  0.6236  0.2173  0.8552  0.7463  0.7463
  0.3864  0.3864  0.6349  0.6349  0.5789  0.5789  0.4310  0.4310  0.5064  0.5064
  0.5176  0.4307  0.4307  0.4152  0.4152  0.1385  0.2479  0.2479  0.2652  0.2652
  0.3033  0.3033  0.2570

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1865.14884058
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -279.45927786
  PAW double counting   =   2061833.46057674 -2061278.45747992
  entropy T*S    EENTRO =         0.02202496
  eigenvalues    EBANDS =      -623.67389396
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       412.09842373 eV

  energy without entropy =      412.07639877  energy(sigma->0) =      412.09108207


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




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



 eigenvalue-minimisations  :  1680
 total energy-change (2. order) : 0.2210806E+01  (-0.1233994E+01)
 number of electron     135.9999972 magnetization      -0.6336907
 augmentation part       -7.6608647 magnetization       0.9960667

 Broyden mixing:
  rms(total) = 0.11853E+01    rms(broyden)= 0.11853E+01
  rms(prec ) = 0.12101E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7001
  2.3256  2.3256  1.1867  1.4075  1.4075  1.5774  1.0180  1.0180  1.2153  1.2153
  0.4792  0.4792  0.6860  0.6860  0.8848  0.2023  0.6388  0.6388  0.7659  0.7659
  0.4628  0.4628  0.6417  0.6417  0.5899  0.5899  0.4228  0.4228  0.0889  0.2489
  0.2489  0.3757  0.3757  0.5049  0.5049  0.4692  0.4692  0.4861  0.4000  0.3199
  0.3199  0.2905  0.2905  0.2536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1865.22047716
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -277.63816635
  PAW double counting   =   2069805.61444603 -2069250.61702360
  entropy T*S    EENTRO =         0.02630686
  eigenvalues    EBANDS =      -623.21117035
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       414.30922976 eV

  energy without entropy =      414.28292290  energy(sigma->0) =      414.30046081


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




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



 eigenvalue-minimisations  :  2048
 total energy-change (2. order) : 0.1030029E+01  (-0.3044509E+00)
 number of electron     135.9999972 magnetization      -0.6185455
 augmentation part       -7.6657710 magnetization       0.9535367

 Broyden mixing:
  rms(total) = 0.13672E+01    rms(broyden)= 0.13672E+01
  rms(prec ) = 0.13894E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6538
  2.2476  2.2476  1.0740  1.5105  1.1928  1.1928  0.8226  0.8226  1.0310  0.9525
  0.8266  0.8266  0.2596  0.1809  0.5028  0.5028  0.7751  0.6125  0.6125  0.4681
  0.4681  0.6694  0.6694  0.3631  0.3631  0.0326  0.4913  0.4913  0.0975  0.0975
  0.5379  0.2566  0.2566  0.3680  0.3680  0.4176  0.4176  0.2985  0.4304  0.3951

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1865.01998857
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -276.86080371
  PAW double counting   =   2073616.72311985 -2073061.72344393
  entropy T*S    EENTRO =         0.01884868
  eigenvalues    EBANDS =      -623.15378772
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       415.33925894 eV

  energy without entropy =      415.32041026  energy(sigma->0) =      415.33297605


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




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



 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.2140500E+01  (-0.3772896E+00)
 number of electron     135.9999972 magnetization      -0.4769404
 augmentation part       -7.6663503 magnetization       1.1206786

 Broyden mixing:
  rms(total) = 0.12344E+01    rms(broyden)= 0.12344E+01
  rms(prec ) = 0.12590E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6622
  2.2508  2.2508  1.1201  1.5739  0.8702  0.8702  1.1821  1.1821  1.0356  1.0356
  0.7331  0.7331  0.2643  0.5183  0.5183  0.1788  0.7967  0.0416  0.6913  0.6913
  0.5859  0.5859  0.2626  0.2626  0.6325  0.6325  0.4093  0.4093  0.4805  0.4805
  0.1101  0.2434  0.2434  0.4961  0.4961  0.3019  0.3019  0.4146  0.4146  0.4238
  0.4238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1866.10122110
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -278.16491923
  PAW double counting   =   2068300.52052324 -2067745.51916194
  entropy T*S    EENTRO =         0.02859786
  eigenvalues    EBANDS =      -622.92037423
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       413.19875895 eV

  energy without entropy =      413.17016109  energy(sigma->0) =      413.18922633


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




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



 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.8844871E+00  (-0.1081885E+00)
 number of electron     135.9999971 magnetization      -0.2502370
 augmentation part       -7.6674448 magnetization       0.9672016

 Broyden mixing:
  rms(total) = 0.12612E+01    rms(broyden)= 0.12612E+01
  rms(prec ) = 0.12959E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6699
  2.2763  2.2763  1.3894  1.5884  0.9444  0.9444  1.1657  1.1657  0.7844  0.7844
  1.0080  1.0080  0.2638  0.5257  0.5257  0.1708  0.8398  0.6533  0.6533  0.0548
  0.6583  0.6583  0.4044  0.4044  0.3276  0.3276  0.4888  0.4888  0.6018  0.6018
  0.1433  0.2576  0.2576  0.4685  0.4685  0.2946  0.2946  0.4143  0.4143  0.2910
  0.4239  0.4239

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1866.46148382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -278.59216238
  PAW double counting   =   2082244.51228633 -2081689.51974096
  entropy T*S    EENTRO =         0.03176554
  eigenvalues    EBANDS =      -623.01170717
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       412.31427187 eV

  energy without entropy =      412.28250633  energy(sigma->0) =      412.30368336


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




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



 eigenvalue-minimisations  :  1616
 total energy-change (2. order) : 0.1318893E+01  (-0.5163296E+00)
 number of electron     135.9999971 magnetization      -0.1414769
 augmentation part       -7.6658239 magnetization       0.7428750

 Broyden mixing:
  rms(total) = 0.14895E+01    rms(broyden)= 0.14895E+01
  rms(prec ) = 0.15272E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6708
  2.2736  2.2736  1.0735  1.0735  1.5783  1.0256  1.0256  1.1641  1.1641  0.4635
  0.4635  0.9947  0.9947  0.5132  0.5132  0.1679  0.8263  0.7018  0.7018  0.0542
  0.5149  0.5149  0.6738  0.6738  0.6271  0.6271  0.4915  0.4915  0.3724  0.3724
  0.2237  0.2237  0.1797  0.2461  0.2461  0.4726  0.4726  0.3480  0.3480  0.4151
  0.4151  0.4238  0.4238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1867.28252424
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -276.95499102
  PAW double counting   =   2101885.75487471 -2101330.78161753
  entropy T*S    EENTRO =         0.03767627
  eigenvalues    EBANDS =      -622.49556806
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       413.63316447 eV

  energy without entropy =      413.59548821  energy(sigma->0) =      413.62060572


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




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



 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.1894159E+01  (-0.2507943E+00)
 number of electron     135.9999971 magnetization      -0.0983137
 augmentation part       -7.6650198 magnetization       0.6136751

 Broyden mixing:
  rms(total) = 0.15291E+01    rms(broyden)= 0.15291E+01
  rms(prec ) = 0.15644E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6724
  2.2870  2.2870  1.4648  1.4648  1.5600  0.9938  0.9938  1.1732  1.1732  1.0064
  1.0064  0.2431  0.2879  0.2879  0.7390  0.7390  0.5115  0.5115  0.8136  0.7474
  0.7474  0.1166  0.5191  0.5191  0.5847  0.5847  0.0437  0.4773  0.4773  0.4204
  0.4204  0.0924  0.2254  0.2254  0.4037  0.4037  0.2958  0.2958  0.4704  0.4704
  0.4160  0.4160  0.4129  0.2558

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1867.85340429
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -275.12253401
  PAW double counting   =   2106724.12845578 -2106169.17995001
  entropy T*S    EENTRO =         0.03375241
  eigenvalues    EBANDS =      -621.83431069
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       415.52732353 eV

  energy without entropy =      415.49357112  energy(sigma->0) =      415.51607273


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




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



 eigenvalue-minimisations  :  2152
 total energy-change (2. order) : 0.1200384E+01  (-0.7551349E-01)
 number of electron     135.9999971 magnetization       0.2233259
 augmentation part       -7.6627532 magnetization       0.8398310

 Broyden mixing:
  rms(total) = 0.13670E+01    rms(broyden)= 0.13670E+01
  rms(prec ) = 0.14055E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6650
  2.3747  1.8207  1.8207  2.0784  0.9404  0.9404  1.2221  1.2221  0.8647  0.8647
  0.2460  0.2460  0.5152  0.5152  0.8090  0.8090  0.1298  0.7517  0.6368  0.6368
  0.5339  0.5339  0.0459  0.5299  0.5299  0.1043  0.2629  0.2629  0.3762  0.3762
  0.2312  0.2312  0.2478  0.4531  0.4531  0.3509  0.3509  0.4422  0.4422  0.3959

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1867.89598580
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -274.04797164
  PAW double counting   =   2105832.13884730 -2105277.19733646
  entropy T*S    EENTRO =         0.03573341
  eigenvalues    EBANDS =      -621.66089400
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       416.72770715 eV

  energy without entropy =      416.69197374  energy(sigma->0) =      416.71579601


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




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



 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.6159979E+01  (-0.5393878E+00)
 number of electron     135.9999971 magnetization       0.2217059
 augmentation part       -7.6571698 magnetization       0.4890606

 Broyden mixing:
  rms(total) = 0.17820E+01    rms(broyden)= 0.17820E+01
  rms(prec ) = 0.18067E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6544
  2.3692  2.0520  1.5951  1.5951  1.2928  1.2928  0.9512  0.9512  0.9560  0.9560
  0.8822  0.8822  0.5185  0.5185  0.2597  0.2597  0.6649  0.6649  0.1018  0.1018
  0.5508  0.5508  0.1381  0.1381  0.5429  0.5429  0.4343  0.4343  0.2451  0.2451
  0.2259  0.2259  0.5546  0.4787  0.4787  0.2478  0.3564  0.3564  0.4180  0.4180
  0.3809

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1869.26478307
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -268.54978335
  PAW double counting   =   2131547.57623657 -2130992.65693463
  entropy T*S    EENTRO =         0.05385933
  eigenvalues    EBANDS =      -619.62622345
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       422.88768574 eV

  energy without entropy =      422.83382642  energy(sigma->0) =      422.86973264


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




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



 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.1988111E+01  (-0.9184111E-01)
 number of electron     135.9999971 magnetization       0.2859789
 augmentation part       -7.6582949 magnetization       0.5982218

 Broyden mixing:
  rms(total) = 0.16317E+01    rms(broyden)= 0.16317E+01
  rms(prec ) = 0.16601E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6581
  2.4260  1.9640  1.5768  1.5768  1.3447  1.3447  0.8350  0.8350  1.0203  1.0203
  0.9412  0.9412  0.2303  0.2303  0.5039  0.5039  0.3037  0.3037  0.7009  0.7009
  0.0642  0.0642  0.5091  0.5091  0.5460  0.5460  0.6225  0.5284  0.5284  0.5509
  0.3927  0.3927  0.2444  0.2444  0.2270  0.2270  0.2389  0.3383  0.3383  0.4102
  0.4102  0.4060

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1869.43306801
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -270.08988369
  PAW double counting   =   2126145.98169922 -2125591.05103011
  entropy T*S    EENTRO =         0.04542466
  eigenvalues    EBANDS =      -619.90888197
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       420.89957445 eV

  energy without entropy =      420.85414978  energy(sigma->0) =      420.88443289


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




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



 eigenvalue-minimisations  :  1872
 total energy-change (2. order) :-0.6683817E+00  (-0.4095582E-01)
 number of electron     135.9999971 magnetization       0.0221494
 augmentation part       -7.6608461 magnetization       0.2551819

 Broyden mixing:
  rms(total) = 0.16843E+01    rms(broyden)= 0.16843E+01
  rms(prec ) = 0.17116E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6748
  2.4694  1.9861  1.5727  1.5727  1.4371  1.4371  1.2871  0.9252  0.9252  0.9413
  0.9413  0.2806  0.5536  0.5536  0.7838  0.7838  0.1477  0.1477  0.7434  0.7434
  0.6633  0.6633  0.5375  0.5375  0.3052  0.3052  0.0939  0.0939  0.5686  0.2399
  0.2399  0.4633  0.4633  0.4109  0.4109  0.2434  0.2434  0.4151  0.4151  0.3793
  0.3793  0.3564  0.3564

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1869.50203884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -270.52625979
  PAW double counting   =   2127078.32610987 -2126523.38606355
  entropy T*S    EENTRO =         0.04235298
  eigenvalues    EBANDS =      -620.07822226
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       420.23119275 eV

  energy without entropy =      420.18883977  energy(sigma->0) =      420.21707509


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




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



 eigenvalue-minimisations  :  1640
 total energy-change (2. order) : 0.1331376E+00  (-0.1866710E+00)
 number of electron     135.9999971 magnetization      -0.2972260
 augmentation part       -7.6610454 magnetization       0.2797390

 Broyden mixing:
  rms(total) = 0.14824E+01    rms(broyden)= 0.14824E+01
  rms(prec ) = 0.15196E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6902
  2.4697  2.0111  1.5443  1.5443  1.5622  1.5622  1.3861  1.0899  1.0899  0.8435
  0.8435  0.3128  0.5716  0.5716  0.8924  0.8924  0.1374  0.1374  0.6817  0.6817
  0.6382  0.6382  0.3040  0.3040  0.4785  0.4785  0.0892  0.0892  0.6453  0.6453
  0.4820  0.4820  0.6032  0.2436  0.2436  0.2439  0.2439  0.3871  0.3871  0.3383
  0.3383  0.4120  0.4120  0.4160

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1869.87484037
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -270.67909393
  PAW double counting   =   2119742.84203764 -2119187.91553385
  entropy T*S    EENTRO =         0.03920288
  eigenvalues    EBANDS =      -619.40275639
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       420.36433032 eV

  energy without entropy =      420.32512744  energy(sigma->0) =      420.35126269


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




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



 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.1563464E+01  (-0.2657048E+00)
 number of electron     135.9999971 magnetization      -0.7861987
 augmentation part       -7.6599221 magnetization       0.0997513

 Broyden mixing:
  rms(total) = 0.12988E+01    rms(broyden)= 0.12988E+01
  rms(prec ) = 0.13457E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6838
  2.5295  1.6728  1.6728  1.5308  1.5308  0.7771  0.7771  0.4059  1.0505  1.0505
  1.0499  1.0499  0.9033  0.9033  0.7623  0.7623  0.5258  0.5258  0.5650  0.5650
  0.1121  0.0627  0.1146  0.1146  0.5688  0.5688  0.5840  0.5840  0.3451  0.3451
  0.2564  0.2564  0.2048  0.2048  0.4837  0.4837  0.3937  0.3937  0.2988  0.3640

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1870.32007965
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -269.59177874
  PAW double counting   =   2116650.79223168 -2116095.86695966
  entropy T*S    EENTRO =         0.03630369
  eigenvalues    EBANDS =      -618.47723752
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       421.92779415 eV

  energy without entropy =      421.89149046  energy(sigma->0) =      421.91569292


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




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



 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.4746925E+01  (-0.4416196E+00)
 number of electron     135.9999971 magnetization      -0.9773708
 augmentation part       -7.6522856 magnetization       0.0197659

 Broyden mixing:
  rms(total) = 0.11151E+01    rms(broyden)= 0.11151E+01
  rms(prec ) = 0.11701E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6813
  2.5198  1.6978  1.6978  1.5013  1.5013  1.1185  1.1185  0.7819  0.7819  1.0965
  1.0965  0.8288  0.8288  0.7933  0.7933  0.4671  0.4671  0.6370  0.6370  0.1935
  0.6736  0.6736  0.0998  0.0271  0.1202  0.1202  0.5993  0.5405  0.5405  0.3758
  0.3758  0.2567  0.2567  0.2286  0.2286  0.4642  0.4642  0.2594  0.3309  0.3309
  0.4079

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1870.60783732
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -265.72904044
  PAW double counting   =   2111323.09026156 -2110768.15837096
  entropy T*S    EENTRO =         0.04164837
  eigenvalues    EBANDS =      -617.31725633
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       426.67471923 eV

  energy without entropy =      426.63307086  energy(sigma->0) =      426.66083644


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




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



 eigenvalue-minimisations  :  2120
 total energy-change (2. order) : 0.1826476E+00  (-0.4702759E-01)
 number of electron     135.9999971 magnetization      -1.0009813
 augmentation part       -7.6484390 magnetization       0.0480762

 Broyden mixing:
  rms(total) = 0.12023E+01    rms(broyden)= 0.12023E+01
  rms(prec ) = 0.12533E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6741
  2.5185  1.7151  1.7151  1.5189  1.5189  1.1439  1.1439  0.7929  0.7929  1.1209
  1.1209  0.8159  0.8159  0.8467  0.8467  0.6616  0.6616  0.3756  0.3756  0.1571
  0.0558  0.0664  0.0664  0.6565  0.6565  0.3127  0.3127  0.5793  0.4119  0.4119
  0.4944  0.4944  0.2086  0.2086  0.2511  0.2511  0.2245  0.4712  0.4423  0.4423
  0.2919  0.3426

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1870.77316167
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -265.52398306
  PAW double counting   =   2109344.58362149 -2108789.65801264
  entropy T*S    EENTRO =         0.04186498
  eigenvalues    EBANDS =      -617.16827665
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       426.85736679 eV

  energy without entropy =      426.81550180  energy(sigma->0) =      426.84341179


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




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



 eigenvalue-minimisations  :  2232
 total energy-change (2. order) :-0.2584475E+00  (-0.2355423E-02)
 number of electron     135.9999971 magnetization      -0.9153430
 augmentation part       -7.6490421 magnetization       0.1460507

 Broyden mixing:
  rms(total) = 0.11962E+01    rms(broyden)= 0.11962E+01
  rms(prec ) = 0.12475E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6803
  2.5136  1.7034  1.7034  1.5215  1.5215  1.1474  1.1474  0.7923  0.7923  1.0784
  1.0784  0.4555  0.4555  0.8438  0.8438  0.8853  0.8853  0.6556  0.6556  0.7051
  0.7051  0.1419  0.1235  0.1235  0.0381  0.4282  0.4282  0.4781  0.4781  0.5764
  0.5184  0.4492  0.4492  0.2768  0.2768  0.2900  0.2900  0.1903  0.1903  0.3023
  0.3023  0.4049  0.4049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1870.81076294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -265.75127024
  PAW double counting   =   2109489.58575105 -2108934.66123628
  entropy T*S    EENTRO =         0.04138361
  eigenvalues    EBANDS =      -617.16026025
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       426.59891929 eV

  energy without entropy =      426.55753568  energy(sigma->0) =      426.58512476


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




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



 eigenvalue-minimisations  :  1656
 total energy-change (2. order) : 0.1681077E+00  (-0.2156872E-02)
 number of electron     135.9999971 magnetization      -1.4749408
 augmentation part       -7.6496398 magnetization      -0.4777395

 Broyden mixing:
  rms(total) = 0.12528E+01    rms(broyden)= 0.12528E+01
  rms(prec ) = 0.13016E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7077
  2.5131  1.8795  1.8795  1.6517  1.6517  1.2929  1.2929  0.7879  0.7879  1.0119
  1.0119  0.8374  0.8374  0.9449  0.9449  0.7759  0.7759  0.1969  0.4886  0.4886
  0.7692  0.7692  0.1000  0.5469  0.5469  0.0328  0.1076  0.1076  0.5669  0.5669
  0.2883  0.2883  0.5847  0.2450  0.2450  0.5348  0.2332  0.2332  0.4330  0.4330
  0.3925  0.3925  0.2999  0.3705

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1870.75131756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -265.57378360
  PAW double counting   =   2110251.11943567 -2109696.19023838
  entropy T*S    EENTRO =         0.04203640
  eigenvalues    EBANDS =      -617.23441990
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       426.76702698 eV

  energy without entropy =      426.72499058  energy(sigma->0) =      426.75301485


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




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



 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.9184748E+00  (-0.8385628E-01)
 number of electron     135.9999971 magnetization      -1.9444792
 augmentation part       -7.6470837 magnetization      -0.5756179

 Broyden mixing:
  rms(total) = 0.10142E+01    rms(broyden)= 0.10142E+01
  rms(prec ) = 0.10732E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7114
  2.4908  2.0512  2.0512  1.7579  1.2795  1.2795  1.1592  1.1592  0.6485  0.6485
  0.2394  0.2394  0.8732  0.8732  0.8459  0.8459  0.6410  0.6410  0.6832  0.6832
  0.7702  0.0000  0.5602  0.5602  0.2442  0.2442  0.5150  0.5150  0.5248  0.3053
  0.3053  0.1475  0.1692  0.4238  0.4238  0.4395  0.3897  0.2815  0.2815  0.2657

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1871.32872829
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -266.34343820
  PAW double counting   =   2106744.47675687 -2106189.57387648
  entropy T*S    EENTRO =         0.04294774
  eigenvalues    EBANDS =      -616.78042376
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       425.84855222 eV

  energy without entropy =      425.80560449  energy(sigma->0) =      425.83423631


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




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



 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.1169756E+01  (-0.4670383E+00)
 number of electron     135.9999971 magnetization      -2.0016113
 augmentation part       -7.6464563 magnetization      -0.3095831

 Broyden mixing:
  rms(total) = 0.76838E+00    rms(broyden)= 0.76837E+00
  rms(prec ) = 0.83600E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7141
  2.4888  2.1286  2.1286  1.6297  1.2467  1.2467  1.1619  1.1619  0.6534  0.6534
  1.0744  0.9224  0.9224  0.2354  0.2354  0.6923  0.6923  0.7212  0.7212  0.7846
  0.7846  0.0512  0.0512  0.6288  0.5576  0.5576  0.2104  0.2104  0.3121  0.3121
  0.1691  0.4489  0.4489  0.4186  0.4186  0.4843  0.4588  0.3223  0.3223  0.3565
  0.2519

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1871.10975575
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -267.96828873
  PAW double counting   =   2092188.98328690 -2091634.09701065
  entropy T*S    EENTRO =         0.04400398
  eigenvalues    EBANDS =      -616.52875380
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       424.67879629 eV

  energy without entropy =      424.63479231  energy(sigma->0) =      424.66412830


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




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



 eigenvalue-minimisations  :  1832
 total energy-change (2. order) :-0.1748505E+01  (-0.4763918E-01)
 number of electron     135.9999971 magnetization      -2.2103574
 augmentation part       -7.6510768 magnetization      -0.5202068

 Broyden mixing:
  rms(total) = 0.61293E+00    rms(broyden)= 0.61292E+00
  rms(prec ) = 0.71417E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7252
  2.4628  2.0858  2.0858  1.6294  1.3885  1.3885  1.1767  1.0736  1.0736  1.0528
  1.0528  0.6656  0.6656  0.2414  0.2414  0.8368  0.8368  0.6813  0.6813  0.6796
  0.6796  0.5981  0.5981  0.5275  0.5275  0.0397  0.0710  0.2688  0.2688  0.3128
  0.3128  0.1601  0.5405  0.5405  0.4192  0.4192  0.2462  0.3113  0.3113  0.3549
  0.4896  0.4597

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1871.29522910
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -269.32736225
  PAW double counting   =   2088244.16794716 -2087689.28639599
  entropy T*S    EENTRO =         0.05882996
  eigenvalues    EBANDS =      -616.74281285
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       422.93029129 eV

  energy without entropy =      422.87146132  energy(sigma->0) =      422.91068130


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




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



 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.2731963E+01  (-0.2235150E+00)
 number of electron     135.9999971 magnetization      -2.2019560
 augmentation part       -7.6464314 magnetization      -0.2757992

 Broyden mixing:
  rms(total) = 0.69074E+00    rms(broyden)= 0.69073E+00
  rms(prec ) = 0.77054E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7387
  2.4898  2.0436  2.0436  1.5685  1.5685  1.5572  1.2053  1.2053  0.6616  0.6616
  1.1090  1.0529  1.0529  0.2258  0.2258  0.8305  0.8305  0.8385  0.8385  0.5975
  0.5975  0.7869  0.0419  0.0664  0.6210  0.6210  0.3122  0.3122  0.5224  0.5224
  0.1618  0.3005  0.3005  0.2383  0.3089  0.3089  0.4252  0.4252  0.3504  0.4930
  0.4930  0.4920  0.4575

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1871.58390312
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -271.60608733
  PAW double counting   =   2082323.74063977 -2081768.85059474
  entropy T*S    EENTRO =         0.05192260
  eigenvalues    EBANDS =      -616.90896286
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       420.19832867 eV

  energy without entropy =      420.14640607  energy(sigma->0) =      420.18102114


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




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



 eigenvalue-minimisations  :  2056
 total energy-change (2. order) :-0.1265279E+01  (-0.1206120E+00)
 number of electron     135.9999971 magnetization      -2.7919353
 augmentation part       -7.6451097 magnetization      -0.9670417

 Broyden mixing:
  rms(total) = 0.75638E+00    rms(broyden)= 0.75636E+00
  rms(prec ) = 0.84464E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7544
  2.5425  2.0665  2.0665  1.9316  1.9316  1.3216  1.3216  1.1641  1.1641  1.1985
  0.6613  0.6613  0.2535  0.2535  0.8018  0.8018  0.7940  0.7940  0.9344  0.6371
  0.6371  0.8211  0.0411  0.0655  0.2778  0.2778  0.3516  0.3516  0.5364  0.5364
  0.6054  0.6054  0.5844  0.5844  0.1738  0.2267  0.2528  0.3462  0.3462  0.4137
  0.4137  0.4399  0.5046  0.4981

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1872.10852944
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -272.65065569
  PAW double counting   =   2076525.31723944 -2075970.40636880
  entropy T*S    EENTRO =         0.06992853
  eigenvalues    EBANDS =      -616.64387890
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       418.93304949 eV

  energy without entropy =      418.86312096  energy(sigma->0) =      418.90973998


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




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



 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1401536E+01  (-0.5197097E+00)
 number of electron     135.9999971 magnetization      -1.4580765
 augmentation part       -7.6439063 magnetization       0.6369225

 Broyden mixing:
  rms(total) = 0.14312E+01    rms(broyden)= 0.14312E+01
  rms(prec ) = 0.14556E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7555
  2.2864  2.2451  1.8232  1.8232  1.3990  1.3990  1.1409  1.1409  1.2050  0.6599
  0.6599  0.1875  1.0276  0.7296  0.7296  0.8625  0.8625  0.8682  0.6213  0.6213
  0.0282  0.3283  0.3283  0.0932  0.6891  0.6891  0.3920  0.3920  0.2333  0.2333
  0.5157  0.5157  0.3978  0.3978  0.5415  0.5415  0.4748  0.4748  0.3033  0.3578

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1872.66402797
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -273.66355450
  PAW double counting   =   2058036.12294549 -2057481.18471465
  entropy T*S    EENTRO =         0.04176611
  eigenvalues    EBANDS =      -616.47621554
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       417.53151328 eV

  energy without entropy =      417.48974717  energy(sigma->0) =      417.51759124


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




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



 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.2223724E+02  (-0.4189075E+01)
 number of electron     135.9999971 magnetization      -1.5058149
 augmentation part       -7.6421285 magnetization      -0.7742558

 Broyden mixing:
  rms(total) = 0.82659E+00    rms(broyden)= 0.82654E+00
  rms(prec ) = 0.11290E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7532
  2.3680  2.1769  2.0545  2.0545  1.4126  1.1791  1.1791  1.2064  1.0460  1.0460
  0.6149  0.6149  0.1864  0.8618  0.8618  0.6501  0.6501  0.8650  0.7897  0.7897
  0.4496  0.4496  0.0527  0.0527  0.4502  0.4502  0.1746  0.2238  0.2238  0.5831
  0.5831  0.3594  0.3594  0.5128  0.5128  0.6075  0.5256  0.4869  0.4869  0.3573
  0.3702

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1868.92502145
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -289.03875125
  PAW double counting   =   2075521.93828840 -2074966.96109832
  entropy T*S    EENTRO =         0.03374982
  eigenvalues    EBANDS =      -627.10821034
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       395.29427121 eV

  energy without entropy =      395.26052139  energy(sigma->0) =      395.28302127


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




----------------------------------------- Iteration    1(  92)  ---------------------------------------



 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.1202284E+00  (-0.3416119E+00)
 number of electron     135.9999971 magnetization      -1.5776943
 augmentation part       -7.6685831 magnetization      -0.4340479

 Broyden mixing:
  rms(total) = 0.81705E+00    rms(broyden)= 0.81705E+00
  rms(prec ) = 0.10828E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7423
  2.4264  2.1878  1.9438  1.9438  1.4416  1.2805  1.2805  1.1583  1.1583  1.1927
  0.5939  0.5939  0.1860  0.6524  0.6524  0.7979  0.7979  0.0867  0.8919  0.7975
  0.7975  0.0563  0.0563  0.3701  0.3701  0.6095  0.6095  0.5461  0.5461  0.4711
  0.4711  0.2330  0.2330  0.2212  0.3935  0.3935  0.5233  0.5233  0.4771  0.4771
  0.3659  0.3659

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =     -1154.73247335
  -Hartree energ DENC   =     -1869.05402094
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -288.93996502
  PAW double counting   =   2074842.94876452 -2074287.97632983
  entropy T*S    EENTRO =         0.02651736
  eigenvalues    EBANDS =      -626.94578088
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       395.41449956 eV

  energy without entropy =      395.38798220  energy(sigma->0) =      395.40566044


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




----------------------------------------- Iteration    1(  93)  ---------------------------------------


 -----------------------------------------------------------------------------
|                                                                             |
|     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 = 7 1 8                  |
|                                                                             |
|       ---->  I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <----       |
|                                                                             |
 -----------------------------------------------------------------------------