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 2024.08.31  06:02:33
 running on    3 total cores
 distrk:  each k-point on    3 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    3 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
   INIWAV = 1
   ISTART = 0
   ICHARG = 2
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   ADDGRID = .FALSE.
   ISMEAR = 1
   SIGMA = 0.2
   LREAL = Auto
   LSCALAPACK = .FALSE.
   RWIGS = 1.11 0.32 0.73
   NPAR = 3

 POTCAR:    PAW_PBE Si 05Jan2001                  
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE O 08Apr2002                   
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     You use a magnetic or noncollinear calculation, but did not specify     |
|     the initial magnetic moment with the MAGMOM tag. Note that a            |
|     default of 1 will be used for all atoms. This ferromagnetic setup       |
|     may break the symmetry of the crystal, in particular it may rule        |
|     out finding an antiferromagnetic solution. Thence, we recommend         |
|     setting the initial magnetic moment manually or verifying carefully     |
|     that this magnetic setup is desired.                                    |
|                                                                             |
 -----------------------------------------------------------------------------

 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 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
 
 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
 
 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         = 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
 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
  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 H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0098 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  3       EATOM= -432.3788
 kinetic energy error for atom=    0.1156 (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  0.930  0.527  0.107-  19 2.31  14 2.39   3 2.43
   2  0.849  0.233  0.428-   4 2.34  13 2.38  20 2.42
   3  0.136  0.448  0.196-   8 2.31  17 2.35   7 2.38   1 2.43
   4  0.092  0.283  0.334-  18 2.29   2 2.34   7 2.35   8 2.63
   5  0.818  0.332  0.027-  14 2.34  23 2.34   7 2.35  10 2.37
   6  0.956  0.421  0.518-   8 2.33  13 2.37  24 2.39  11 2.42   9 2.62
   7  0.082  0.333  0.137-  21 2.34   4 2.35   5 2.35   3 2.38
   8  0.199  0.406  0.390-   3 2.31   6 2.33  22 2.38   4 2.63  18 2.63
   9  0.832  0.545  0.524-  11 2.36  27 2.36   6 2.62
  10  0.772  0.243  0.882-   5 2.37  28 2.38  12 2.40  31 2.46
  11  0.063  0.510  0.653-  16 2.36   9 2.36  25 2.41   6 2.42
  12  0.014  0.205  0.760-  26 2.34  10 2.40  15 2.52
  13  0.902  0.310  0.593-  31 2.32   6 2.37   2 2.38  15 2.40
  14  0.863  0.443  0.955-  16 2.33   5 2.34  32 2.35   1 2.39
  15  0.139  0.323  0.737-  29 2.33  16 2.38  13 2.40  26 2.50  12 2.52
  16  0.098  0.434  0.819-  14 2.33  30 2.35  11 2.36  15 2.38
  17  0.422  0.461  0.122-  19 2.30  30 2.33   3 2.35  23 2.50
  18  0.363  0.290  0.421-   4 2.29  29 2.32  20 2.34   8 2.63
  19  0.691  0.483  0.208-  17 2.30   1 2.31  24 2.34
  20  0.642  0.312  0.341-  23 2.34  18 2.34   2 2.42  24 2.42
  21  0.326  0.316  0.011-   7 2.34  26 2.35  30 2.38  23 2.38
  22  0.434  0.439  0.521-  24 2.37   8 2.38  29 2.44  27 2.48  25 2.48
  23  0.562  0.347  0.142-  20 2.34   5 2.34  21 2.38  17 2.50
  24  0.692  0.429  0.401-  19 2.34  22 2.37   6 2.39  20 2.42
  25  0.317  0.555  0.550-  35 1.77  11 2.41  22 2.48  27 2.56
  26  0.273  0.231  0.864-  12 2.34  21 2.35  28 2.40  15 2.50
  27  0.599  0.517  0.657-  35 1.67  32 2.36   9 2.36  22 2.48  25 2.56
  28  0.538  0.208  0.752-  10 2.38  26 2.40  31 2.52
  29  0.396  0.329  0.623-  18 2.32  15 2.33  31 2.37  22 2.44
  30  0.368  0.425  0.920-  32 2.32  17 2.33  16 2.35  21 2.38
  31  0.668  0.325  0.727-  13 2.32  29 2.37  32 2.38  10 2.46  28 2.52
  32  0.630  0.435  0.815-  30 2.32  14 2.35  27 2.36  31 2.38
  33  0.655  0.707  0.623-  34 0.76
  34  0.677  0.721  0.559-  33 0.76
  35  0.457  0.580  0.673-  27 1.67  25 1.77
 
  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)
     0.929600180  0.527359520  0.106881720
     0.849385040  0.233026470  0.427702500
     0.136235630  0.447796630  0.195864660
     0.092120760  0.283149880  0.333965620
     0.817764950  0.331845340  0.026890760
     0.956413940  0.420998620  0.517985020
     0.081674980  0.333059550  0.137201030
     0.198829710  0.406433010  0.390262680
     0.831925990  0.545009590  0.524126890
     0.771824490  0.243199000  0.881756060
     0.063259730  0.509874790  0.652782940
     0.013908120  0.205281620  0.759682490
     0.901970970  0.309808440  0.593262070
     0.863363180  0.442698400  0.955453500
     0.138723690  0.323186350  0.736886040
     0.097792640  0.434156810  0.819385550
     0.422316660  0.460729520  0.121862560
     0.363292560  0.290139620  0.421427010
     0.690537000  0.482511550  0.208299980
     0.641575510  0.312463210  0.341113980
     0.325992730  0.316448390  0.010745570
     0.433717320  0.438611570  0.520942640
     0.562305250  0.346512970  0.142195080
     0.692167000  0.429350780  0.401399700
     0.317304330  0.555386070  0.550156760
     0.273466690  0.230960110  0.864372610
     0.598820520  0.516668340  0.656892280
     0.537916940  0.208348680  0.752495330
     0.396118310  0.328945880  0.622670500
     0.367778290  0.425488690  0.920435290
     0.668378130  0.325286780  0.726534230
     0.630204680  0.435233300  0.815209700
     0.655349180  0.707193470  0.623147820
     0.676698430  0.721009600  0.559331980
     0.456726720  0.580499580  0.672569680

  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=    105
   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   2   1
   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  1.00 16.00
  Ionic Valenz
   ZVAL   =   4.00  1.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =   1.11  0.32  0.73
  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 =  0.24E-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           37
 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) 
   0.92960018  0.52735952  0.10688172
   0.84938504  0.23302647  0.42770250
   0.13623563  0.44779663  0.19586466
   0.09212076  0.28314988  0.33396562
   0.81776495  0.33184534  0.02689076
   0.95641394  0.42099862  0.51798502
   0.08167498  0.33305955  0.13720103
   0.19882971  0.40643301  0.39026268
   0.83192599  0.54500959  0.52412689
   0.77182449  0.24319900  0.88175606
   0.06325973  0.50987479  0.65278294
   0.01390812  0.20528162  0.75968249
   0.90197097  0.30980844  0.59326207
   0.86336318  0.44269840  0.95545350
   0.13872369  0.32318635  0.73688604
   0.09779264  0.43415681  0.81938555
   0.42231666  0.46072952  0.12186256
   0.36329256  0.29013962  0.42142701
   0.69053700  0.48251155  0.20829998
   0.64157551  0.31246321  0.34111398
   0.32599273  0.31644839  0.01074557
   0.43371732  0.43861157  0.52094264
   0.56230525  0.34651297  0.14219508
   0.69216700  0.42935078  0.40139970
   0.31730433  0.55538607  0.55015676
   0.27346669  0.23096011  0.86437261
   0.59882052  0.51666834  0.65689228
   0.53791694  0.20834868  0.75249533
   0.39611831  0.32894588  0.62267050
   0.36777829  0.42548869  0.92043529
   0.66837813  0.32528678  0.72653423
   0.63020468  0.43523330  0.81520970
   0.65534918  0.70719347  0.62314782
   0.67669843  0.72100960  0.55933198
   0.45672672  0.58049958  0.67256968
 
 position of ions in cartesian coordinates  (Angst):
   7.12361914 10.36952298  1.15830499
   6.50892250  4.58202278  4.63512320
   1.04398726  8.80506992  2.12263625
   0.70593060  5.56760441  3.61927226
   6.26661459  6.52510810  0.29142216
   7.32909566  8.27813796  5.61353834
   0.62588354  6.54898324  1.48688323
   1.52365195  7.99173292  4.22937813
   6.37513205 10.71657807  5.68009938
   5.91456825  4.78204626  9.55581968
   0.48476564 10.02571898  7.07437844
   0.10657931  4.03647302  8.23287666
   6.91189374  6.09179434  6.42933530
   6.61603838  8.70482291 10.35449800
   1.06305351  6.35484552  7.98582561
   0.74939478  8.53686877  8.87989425
   3.23625480  9.05937062  1.32065625
   2.78394722  5.70504436  4.56711408
   5.29165408  9.48767286  2.25740104
   4.91645729  6.14399534  3.69674089
   2.49811489  6.22235634  0.11645254
   3.32361919  8.62446316  5.64559083
   4.30900136  6.81351918  1.54100505
   5.30414494  8.44236732  4.35007291
   2.43153481 10.92061183  5.96219185
   2.09560259  4.54139174  9.36743071
   4.58882153 10.15930124  7.11891243
   4.12211130  4.09678093  8.15498754
   3.03549422  6.46809573  6.74804210
   2.81832181  8.36642666  9.97499655
   5.12184845  6.39614648  7.87364035
   4.82932148  8.55803590  8.83463947
   5.02200630 13.90561592  6.75321494
   5.18560774 14.17728387  6.06162609
   3.49994253 11.41442129  7.28881249
 


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


 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   254495. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       3163. kBytes
   fftplans  :      19938. kBytes
   grid      :      66726. kBytes
   one-center:        215. kBytes
   wavefun   :     134453. 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      35.0000000
 keeping initial charge density in first step


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


 Maximum index for non-local projection operator         1353
 Maximum index for augmentation-charges         1473 (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  :  1680
 total energy-change (2. order) : 0.5983689E+03  (-0.3890917E+04)
 number of electron     136.0000000 magnetization      35.0000000
 augmentation part      136.0000000 magnetization      35.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12243.71324098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -264.20080602
  PAW double counting   =      3167.08814863    -2605.71786812
  entropy T*S    EENTRO =        -0.00301837
  eigenvalues    EBANDS =      -196.99048555
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       598.36891906 eV

  energy without entropy =      598.37193743  energy(sigma->0) =      598.36992519


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




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



 eigenvalue-minimisations  :  2253
 total energy-change (2. order) :-0.6877003E+03  (-0.6532660E+03)
 number of electron     136.0000000 magnetization      35.0000000
 augmentation part      136.0000000 magnetization      35.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12243.71324098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -264.20080602
  PAW double counting   =      3167.08814863    -2605.71786812
  entropy T*S    EENTRO =         0.00012710
  eigenvalues    EBANDS =      -884.69395330
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -89.33140322 eV

  energy without entropy =      -89.33153032  energy(sigma->0) =      -89.33144559


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




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



 eigenvalue-minimisations  :  2109
 total energy-change (2. order) :-0.7336223E+02  (-0.7159125E+02)
 number of electron     136.0000000 magnetization      35.0000000
 augmentation part      136.0000000 magnetization      35.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12243.71324098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -264.20080602
  PAW double counting   =      3167.08814863    -2605.71786812
  entropy T*S    EENTRO =        -0.02524317
  eigenvalues    EBANDS =      -958.03081323
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -162.69363342 eV

  energy without entropy =     -162.66839025  energy(sigma->0) =     -162.68521903


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




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



 eigenvalue-minimisations  :  2217
 total energy-change (2. order) :-0.3005758E+01  (-0.2986707E+01)
 number of electron     136.0000000 magnetization      35.0000000
 augmentation part      136.0000000 magnetization      35.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12243.71324098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -264.20080602
  PAW double counting   =      3167.08814863    -2605.71786812
  entropy T*S    EENTRO =        -0.02735497
  eigenvalues    EBANDS =      -961.03445970
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -165.69939169 eV

  energy without entropy =     -165.67203672  energy(sigma->0) =     -165.69027337


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




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



 eigenvalue-minimisations  :  2370
 total energy-change (2. order) :-0.1479188E+00  (-0.1478338E+00)
 number of electron     135.9999986 magnetization      30.2900037
 augmentation part       -6.9905413 magnetization      27.1131034

 Broyden mixing:
  rms(total) = 0.25371E+01    rms(broyden)= 0.25369E+01
  rms(prec ) = 0.26755E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12243.71324098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -264.20080602
  PAW double counting   =      3167.08814863    -2605.71786812
  entropy T*S    EENTRO =        -0.02739596
  eigenvalues    EBANDS =      -961.18233754
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -165.84731051 eV

  energy without entropy =     -165.81991456  energy(sigma->0) =     -165.83817853


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




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



 eigenvalue-minimisations  :  2493
 total energy-change (2. order) :-0.1966585E+05  (-0.1887852E+05)
 number of electron     136.0000030 magnetization      30.2195707
 augmentation part       -6.6958140 magnetization      11.7958600

 Broyden mixing:
  rms(total) = 0.11088E+02    rms(broyden)= 0.10926E+02
  rms(prec ) = 0.11528E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0212
  0.0212

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12352.70342449
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -246.00522519
  PAW double counting   =      6208.40518476    -5650.10428359
  entropy T*S    EENTRO =         0.01035007
  eigenvalues    EBANDS =    -20533.20909655
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =    -19831.70030551 eV

  energy without entropy =   -19831.71065559  energy(sigma->0) =   -19831.70375554


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




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



 eigenvalue-minimisations  :  1902
 total energy-change (2. order) : 0.1972352E+05  (-0.7541937E+03)
 number of electron     135.9999984 magnetization      28.7602951
 augmentation part       -6.8628379 magnetization      16.8958041

 Broyden mixing:
  rms(total) = 0.30480E+01    rms(broyden)= 0.26395E+01
  rms(prec ) = 0.26629E+01
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1929
  0.3428  0.0431

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12346.66831302
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -237.52668776
  PAW double counting   =      6418.97066169    -5858.91975972
  entropy T*S    EENTRO =         0.00754352
  eigenvalues    EBANDS =      -825.94619166
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -108.17655748 eV

  energy without entropy =     -108.18410100  energy(sigma->0) =     -108.17907199


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




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



 eigenvalue-minimisations  :  2328
 total energy-change (2. order) :-0.3146653E+02  (-0.1689056E+02)
 number of electron     135.9999984 magnetization      23.6734103
 augmentation part       -7.0177357 magnetization      19.8462713

 Broyden mixing:
  rms(total) = 0.15603E+01    rms(broyden)= 0.15304E+01
  rms(prec ) = 0.15669E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5465
  1.2493  0.0408  0.3494

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12367.89524166
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -245.95436131
  PAW double counting   =      8692.05102648    -8132.05791633
  entropy T*S    EENTRO =         0.00387059
  eigenvalues    EBANDS =      -827.69665658
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -139.64308934 eV

  energy without entropy =     -139.64695993  energy(sigma->0) =     -139.64437954


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




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



 eigenvalue-minimisations  :  2586
 total energy-change (2. order) :-0.1966965E+03  (-0.1726457E+03)
 number of electron     135.9999995 magnetization      23.6160494
 augmentation part       -6.9633076 magnetization      17.4793211

 Broyden mixing:
  rms(total) = 0.51485E+01    rms(broyden)= 0.50540E+01
  rms(prec ) = 0.53779E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4175
  1.2475  0.3483  0.0410  0.0332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12421.61913302
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -242.36044283
  PAW double counting   =     13169.00442017   -12601.12911408
  entropy T*S    EENTRO =         0.00289518
  eigenvalues    EBANDS =      -982.14442334
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -336.33960847 eV

  energy without entropy =     -336.34250364  energy(sigma->0) =     -336.34057352


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




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



 eigenvalue-minimisations  :  1992
 total energy-change (2. order) : 0.1982508E+03  (-0.2714577E+03)
 number of electron     135.9999985 magnetization      20.0163297
 augmentation part       -6.9901926 magnetization      17.9684298

 Broyden mixing:
  rms(total) = 0.13421E+01    rms(broyden)= 0.10880E+01
  rms(prec ) = 0.11090E+01
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5576
  1.7222  0.5228  0.4706  0.0407  0.0317

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12420.79677536
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -240.41178083
  PAW double counting   =     13151.03913960   -12594.66896931
  entropy T*S    EENTRO =        -0.02105655
  eigenvalues    EBANDS =      -775.13560245
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -138.08885544 eV

  energy without entropy =     -138.06779889  energy(sigma->0) =     -138.08183659


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




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



 eigenvalue-minimisations  :  2220
 total energy-change (2. order) :-0.8350369E+01  (-0.1473729E+01)
 number of electron     135.9999984 magnetization      17.4471970
 augmentation part       -6.9809466 magnetization      15.4941026

 Broyden mixing:
  rms(total) = 0.89428E+00    rms(broyden)= 0.88095E+00
  rms(prec ) = 0.89886E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6347
  1.9671  0.6842  0.6842  0.4001  0.0407  0.0318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12454.06531432
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -241.75747706
  PAW double counting   =     14747.03471571   -14189.90426309
  entropy T*S    EENTRO =        -0.02618005
  eigenvalues    EBANDS =      -749.62689553
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -146.43922487 eV

  energy without entropy =     -146.41304482  energy(sigma->0) =     -146.43049819


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




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



 eigenvalue-minimisations  :  2199
 total energy-change (2. order) :-0.3583320E+01  (-0.2486705E+00)
 number of electron     135.9999984 magnetization      13.8302081
 augmentation part       -6.9794372 magnetization      12.3468786

 Broyden mixing:
  rms(total) = 0.75844E+00    rms(broyden)= 0.75777E+00
  rms(prec ) = 0.77369E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6982
  1.9829  0.9266  0.9266  0.5619  0.4168  0.0407  0.0318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12471.57178739
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -242.86288903
  PAW double counting   =     14782.72958134   -14224.75937165
  entropy T*S    EENTRO =        -0.01518431
  eigenvalues    EBANDS =      -735.44908358
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -150.02254516 eV

  energy without entropy =     -150.00736085  energy(sigma->0) =     -150.01748373


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




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



 eigenvalue-minimisations  :  1992
 total energy-change (2. order) :-0.4912777E+01  (-0.1381932E+00)
 number of electron     135.9999984 magnetization       6.7400806
 augmentation part       -6.9595597 magnetization       5.9283643

 Broyden mixing:
  rms(total) = 0.57571E+00    rms(broyden)= 0.57568E+00
  rms(prec ) = 0.58744E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8846
  2.2347  2.2347  0.8394  0.6444  0.6444  0.4069  0.0407  0.0318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12486.46288805
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -245.07748311
  PAW double counting   =     14152.53046532   -13595.00765429
  entropy T*S    EENTRO =         0.00481122
  eigenvalues    EBANDS =      -722.82876313
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -154.93532258 eV

  energy without entropy =     -154.94013380  energy(sigma->0) =     -154.93692632


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




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



 eigenvalue-minimisations  :  1989
 total energy-change (2. order) :-0.7736314E+01  (-0.5980416E+00)
 number of electron     135.9999984 magnetization       4.3377815
 augmentation part       -6.9036453 magnetization       4.3366962

 Broyden mixing:
  rms(total) = 0.28739E+00    rms(broyden)= 0.28736E+00
  rms(prec ) = 0.30381E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0645
  3.9433  2.1184  0.8501  0.7967  0.7967  0.5945  0.4084  0.0407  0.0318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12509.64561600
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -249.34945833
  PAW double counting   =     13173.87902046   -12615.87449725
  entropy T*S    EENTRO =         0.01282414
  eigenvalues    EBANDS =      -703.60009864
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -162.67163618 eV

  energy without entropy =     -162.68446031  energy(sigma->0) =     -162.67591089


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




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



 eigenvalue-minimisations  :  2007
 total energy-change (2. order) :-0.4695877E+01  (-0.3053724E+00)
 number of electron     135.9999984 magnetization       2.6019934
 augmentation part       -6.8858254 magnetization       2.6982463

 Broyden mixing:
  rms(total) = 0.21283E+00    rms(broyden)= 0.21281E+00
  rms(prec ) = 0.23258E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1738
  5.0859  2.0656  1.0023  1.0023  0.8663  0.4084  0.6174  0.6174  0.0407  0.0318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12509.96555958
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -251.87286772
  PAW double counting   =     13070.95082227   -12513.19963869
  entropy T*S    EENTRO =         0.02486023
  eigenvalues    EBANDS =      -705.21131930
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -167.36751334 eV

  energy without entropy =     -167.39237357  energy(sigma->0) =     -167.37580008


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




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



 eigenvalue-minimisations  :  1965
 total energy-change (2. order) :-0.3524302E+01  (-0.2710948E+00)
 number of electron     135.9999984 magnetization       1.6295615
 augmentation part       -6.8972407 magnetization       1.6289130

 Broyden mixing:
  rms(total) = 0.17515E+00    rms(broyden)= 0.17514E+00
  rms(prec ) = 0.19155E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2563
  5.6473  2.2571  1.4046  1.4046  0.7428  0.7428  0.4084  0.5694  0.5694  0.0407
  0.0318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12498.10235354
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -254.40887432
  PAW double counting   =     12970.46598826   -12412.27848976
  entropy T*S    EENTRO =         0.02657588
  eigenvalues    EBANDS =      -718.50085119
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -170.89181520 eV

  energy without entropy =     -170.91839108  energy(sigma->0) =     -170.90067383


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




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



 eigenvalue-minimisations  :  1986
 total energy-change (2. order) :-0.1993443E+01  (-0.1261233E+00)
 number of electron     135.9999984 magnetization       0.7888338
 augmentation part       -6.9136510 magnetization       0.7462743

 Broyden mixing:
  rms(total) = 0.15689E+00    rms(broyden)= 0.15688E+00
  rms(prec ) = 0.16875E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3113
  6.2885  2.5014  1.4001  1.4001  0.8633  0.8633  0.4085  0.7039  0.6302  0.6037
  0.0407  0.0318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12482.12982439
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -256.05627541
  PAW double counting   =     12887.54463862   -12329.31357545
  entropy T*S    EENTRO =         0.02596225
  eigenvalues    EBANDS =      -734.86237334
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -172.88525826 eV

  energy without entropy =     -172.91122051  energy(sigma->0) =     -172.89391234


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




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



 eigenvalue-minimisations  :  2058
 total energy-change (2. order) :-0.7119353E+00  (-0.3995816E-01)
 number of electron     135.9999984 magnetization       0.4146914
 augmentation part       -6.9122828 magnetization       0.3930670

 Broyden mixing:
  rms(total) = 0.13977E+00    rms(broyden)= 0.13976E+00
  rms(prec ) = 0.14857E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3703
  6.8984  2.5996  1.6230  1.6230  0.9412  0.8306  0.8306  0.8128  0.4084  0.5867
  0.5867  0.0407  0.0318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12471.90380380
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -256.81916765
  PAW double counting   =     12769.60618782   -12211.34142347
  entropy T*S    EENTRO =         0.02657937
  eigenvalues    EBANDS =      -745.07175533
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -173.59719359 eV

  energy without entropy =     -173.62377297  energy(sigma->0) =     -173.60605338


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




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



 eigenvalue-minimisations  :  1971
 total energy-change (2. order) :-0.4075875E+00  (-0.4733083E-01)
 number of electron     135.9999984 magnetization       0.3443754
 augmentation part       -6.9056838 magnetization       0.3322950

 Broyden mixing:
  rms(total) = 0.11952E+00    rms(broyden)= 0.11948E+00
  rms(prec ) = 0.12830E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3157
  6.9830  2.4793  1.7383  1.7383  0.0407  0.0318  0.9252  0.8216  0.8216  0.4085
  0.6530  0.6530  0.5972  0.5281

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12463.77976119
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -257.20617165
  PAW double counting   =     12738.54645313   -12179.88926917
  entropy T*S    EENTRO =         0.02724323
  eigenvalues    EBANDS =      -753.60946490
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -174.00478109 eV

  energy without entropy =     -174.03202432  energy(sigma->0) =     -174.01386217


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




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



 eigenvalue-minimisations  :  2067
 total energy-change (2. order) : 0.6940748E-01  (-0.3744790E-01)
 number of electron     135.9999984 magnetization       0.3666326
 augmentation part       -6.9042699 magnetization       0.3545736

 Broyden mixing:
  rms(total) = 0.12039E+00    rms(broyden)= 0.12038E+00
  rms(prec ) = 0.12707E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2968
  6.9050  2.3187  2.3187  1.2805  1.2805  0.9293  0.9293  0.0407  0.0318  0.6672
  0.6672  0.4084  0.5968  0.5968  0.4809

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12462.69615858
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -257.29867361
  PAW double counting   =     12749.48491374   -12191.27439377
  entropy T*S    EENTRO =         0.02722772
  eigenvalues    EBANDS =      -754.08447857
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -173.93537361 eV

  energy without entropy =     -173.96260133  energy(sigma->0) =     -173.94444951


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




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



 eigenvalue-minimisations  :  2172
 total energy-change (2. order) :-0.2921968E+00  (-0.3830538E-02)
 number of electron     135.9999984 magnetization       0.1690118
 augmentation part       -6.9125786 magnetization       0.1539342

 Broyden mixing:
  rms(total) = 0.11750E+00    rms(broyden)= 0.11750E+00
  rms(prec ) = 0.12274E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3517
  6.9854  2.7730  2.7730  1.4586  1.4586  0.0407  0.0318  0.9008  0.9008  0.7397
  0.7397  0.7593  0.4084  0.5925  0.5925  0.4723

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12457.08418119
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -257.51586737
  PAW double counting   =     12835.92070050   -12277.74591525
  entropy T*S    EENTRO =         0.02693915
  eigenvalues    EBANDS =      -759.73543572
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -174.22757043 eV

  energy without entropy =     -174.25450958  energy(sigma->0) =     -174.23655014


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




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



 eigenvalue-minimisations  :  2001
 total energy-change (2. order) :-0.1341504E+00  (-0.2506210E-02)
 number of electron     135.9999984 magnetization       0.0880971
 augmentation part       -6.9183701 magnetization       0.0818491

 Broyden mixing:
  rms(total) = 0.11330E+00    rms(broyden)= 0.11330E+00
  rms(prec ) = 0.11777E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3512
  7.0005  3.0010  3.0010  1.4178  1.4178  1.0606  0.8800  0.8800  0.0407  0.0318
  0.7461  0.7461  0.7051  0.5934  0.5934  0.4084  0.4457

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12452.10204413
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -257.71851352
  PAW double counting   =     12839.78859730   -12281.67902241
  entropy T*S    EENTRO =         0.02682079
  eigenvalues    EBANDS =      -764.58374836
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -174.36172086 eV

  energy without entropy =     -174.38854165  energy(sigma->0) =     -174.37066112


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




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



 eigenvalue-minimisations  :  2091
 total energy-change (2. order) :-0.1010474E+00  (-0.5180774E-03)
 number of electron     135.9999984 magnetization       0.0179422
 augmentation part       -6.9180595 magnetization       0.0145488

 Broyden mixing:
  rms(total) = 0.11005E+00    rms(broyden)= 0.11005E+00
  rms(prec ) = 0.11439E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3646
  7.0722  3.0688  3.0688  1.9721  1.0732  1.0732  1.0657  1.0657  0.0407  0.0318
  0.8702  0.7236  0.7236  0.4084  0.6618  0.5933  0.5933  0.4568

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12449.88490128
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -257.82045019
  PAW double counting   =     12803.94709060   -12245.84110243
  entropy T*S    EENTRO =         0.02702134
  eigenvalues    EBANDS =      -766.79661582
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -174.46276831 eV

  energy without entropy =     -174.48978965  energy(sigma->0) =     -174.47177542


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




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



 eigenvalue-minimisations  :  1917
 total energy-change (2. order) : 0.1585079E+01  (-0.2509912E+00)
 number of electron     135.9999984 magnetization       0.0155760
 augmentation part       -6.9179133 magnetization       0.0112663

 Broyden mixing:
  rms(total) = 0.92474E-01    rms(broyden)= 0.92328E-01
  rms(prec ) = 0.96016E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3020
  7.0700  3.3828  2.6211  2.1232  1.0820  1.0820  1.0964  1.0964  0.0407  0.0318
  0.8727  0.7352  0.7352  0.4084  0.6565  0.5966  0.5966  0.4546  0.0568

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12447.80585198
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -257.89999662
  PAW double counting   =     12770.16127279   -12212.05469095
  entropy T*S    EENTRO =         0.02712348
  eigenvalues    EBANDS =      -767.21173561
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -172.87768942 eV

  energy without entropy =     -172.90481290  energy(sigma->0) =     -172.88673058


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




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



 eigenvalue-minimisations  :  1992
 total energy-change (2. order) :-0.1568904E+01  (-0.2211379E+00)
 number of electron     135.9999984 magnetization      -0.0233319
 augmentation part       -6.9147362 magnetization      -0.0251172

 Broyden mixing:
  rms(total) = 0.10041E+00    rms(broyden)= 0.10033E+00
  rms(prec ) = 0.10435E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2973
  7.1055  3.3994  2.8260  2.1210  1.2562  1.2562  0.9960  0.9960  1.0491  0.7737
  0.7737  0.0407  0.0318  0.6423  0.6423  0.5731  0.5731  0.4084  0.4479  0.0337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12447.51511957
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -257.90659305
  PAW double counting   =     12767.82966648   -12209.71566184
  entropy T*S    EENTRO =         0.02711540
  eigenvalues    EBANDS =      -769.07219011
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -174.44659323 eV

  energy without entropy =     -174.47370862  energy(sigma->0) =     -174.45563169


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




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



 eigenvalue-minimisations  :  2064
 total energy-change (2. order) :-0.2210135E+00  (-0.4822062E-02)
 number of electron     135.9999984 magnetization      -0.0367542
 augmentation part       -6.9147345 magnetization      -0.0363657

 Broyden mixing:
  rms(total) = 0.10328E+00    rms(broyden)= 0.10327E+00
  rms(prec ) = 0.10831E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2878
  7.1205  3.3385  3.3385  2.0348  1.3615  1.3615  1.1555  0.9917  0.9917  0.7781
  0.7781  0.0407  0.0318  0.6252  0.6252  0.5598  0.5598  0.4943  0.4084  0.4127
  0.0345

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12446.67852550
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -257.92588234
  PAW double counting   =     12778.74541641   -12220.52149851
  entropy T*S    EENTRO =         0.02701539
  eigenvalues    EBANDS =      -770.22032165
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -174.66760674 eV

  energy without entropy =     -174.69462213  energy(sigma->0) =     -174.67661187


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




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



 eigenvalue-minimisations  :  1914
 total energy-change (2. order) : 0.2363201E+01  (-0.5188826E+00)
 number of electron     135.9999984 magnetization      -0.0397887
 augmentation part       -6.9198041 magnetization      -0.0429844

 Broyden mixing:
  rms(total) = 0.13690E+00    rms(broyden)= 0.13675E+00
  rms(prec ) = 0.14206E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2338
  7.1206  3.3465  3.3465  1.9907  1.3750  1.3750  1.1872  0.9900  0.9900  0.7801
  0.7801  0.6203  0.6203  0.5631  0.5631  0.4895  0.4084  0.4182  0.0407  0.0318
  0.0725  0.0346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12446.20533107
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -257.93318979
  PAW double counting   =     12781.55223213   -12223.39871814
  entropy T*S    EENTRO =         0.02699242
  eigenvalues    EBANDS =      -768.25258081
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -172.30440579 eV

  energy without entropy =     -172.33139821  energy(sigma->0) =     -172.31340327


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




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



 eigenvalue-minimisations  :  1905
 total energy-change (2. order) :-0.1981866E+01  (-0.3614993E+00)
 number of electron     135.9999984 magnetization      -0.0473428
 augmentation part       -6.9166716 magnetization      -0.0471530

 Broyden mixing:
  rms(total) = 0.82306E-01    rms(broyden)= 0.82184E-01
  rms(prec ) = 0.85757E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2608
  7.1241  3.8243  3.3722  2.1044  1.6767  1.6767  1.0183  1.0183  0.8607  0.8607
  0.8624  0.6877  0.6877  0.6363  0.5854  0.5854  0.4084  0.4504  0.0407  0.0318
  0.2258  0.2258  0.0345

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12446.03088716
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -257.93206668
  PAW double counting   =     12782.48517896   -12224.34306823
  entropy T*S    EENTRO =         0.02698511
  eigenvalues    EBANDS =      -770.39860293
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -174.28627147 eV

  energy without entropy =     -174.31325658  energy(sigma->0) =     -174.29526650


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




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



 eigenvalue-minimisations  :  2358
 total energy-change (2. order) :-0.5641307E+03  (-0.7479130E+03)
 number of electron     136.0000019 magnetization      -0.0476609
 augmentation part       -6.9698301 magnetization       1.7056284

 Broyden mixing:
  rms(total) = 0.57990E+01    rms(broyden)= 0.56265E+01
  rms(prec ) = 0.58140E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2076
  7.1204  4.0737  3.1499  2.1980  1.6007  1.6007  1.0158  1.0158  0.8864  0.8864
  0.8150  0.6947  0.6947  0.6554  0.5821  0.5821  0.4084  0.4524  0.0407  0.0318
  0.2206  0.2206  0.0008  0.0345

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12445.37306060
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -257.94416709
  PAW double counting   =     12808.88863084   -12248.45267149
  entropy T*S    EENTRO =         0.00515167
  eigenvalues    EBANDS =     -1337.44704287
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -738.41697008 eV

  energy without entropy =     -738.42212175  energy(sigma->0) =     -738.41868730


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




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



 eigenvalue-minimisations  :  2040
 total energy-change (2. order) : 0.5722394E+03  (-0.3109160E+03)
 number of electron     135.9999985 magnetization      -0.1082301
 augmentation part       -6.8935102 magnetization      -0.3897947

 Broyden mixing:
  rms(total) = 0.11399E+01    rms(broyden)= 0.20394E+00
  rms(prec ) = 0.21075E+00
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1594
  7.1220  4.0663  3.1626  2.1856  1.6065  1.6065  1.0152  1.0152  0.8848  0.8848
  0.8160  0.6945  0.6945  0.6567  0.5818  0.5818  0.4084  0.4523  0.0407  0.0318
  0.2201  0.2201  0.0006  0.0006  0.0345

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12445.69278044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -254.12532020
  PAW double counting   =     12789.14930449   -12230.78580275
  entropy T*S    EENTRO =         0.00310808
  eigenvalues    EBANDS =      -766.63227554
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -166.17757690 eV

  energy without entropy =     -166.18068498  energy(sigma->0) =     -166.17861293


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




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



 eigenvalue-minimisations  :  2058
 total energy-change (2. order) :-0.7597632E+01  (-0.2323716E+01)
 number of electron     135.9999984 magnetization      -0.0607415
 augmentation part       -6.9168540 magnetization      -0.0651814

 Broyden mixing:
  rms(total) = 0.24464E+00    rms(broyden)= 0.96588E-01
  rms(prec ) = 0.98620E-01
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1233
  7.1212  4.0932  3.1672  2.1124  1.6375  1.6375  1.0115  1.0115  0.8855  0.8855
  0.8249  0.6939  0.6939  0.6535  0.5825  0.5825  0.4084  0.4532  0.1005  0.1005
  0.2206  0.2206  0.0407  0.0318  0.0002  0.0345

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12440.33429830
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -257.77402805
  PAW double counting   =     12888.13053172   -12329.93838927
  entropy T*S    EENTRO =         0.02683937
  eigenvalues    EBANDS =      -775.79205420
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -173.77520926 eV

  energy without entropy =     -173.80204863  energy(sigma->0) =     -173.78415571


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




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



 eigenvalue-minimisations  :  2136
 total energy-change (2. order) :-0.4777024E+00  (-0.5976853E-01)
 number of electron     135.9999984 magnetization      -0.0269831
 augmentation part       -6.9184333 magnetization      -0.0278559

 Broyden mixing:
  rms(total) = 0.96861E-01    rms(broyden)= 0.85387E-01
  rms(prec ) = 0.88908E-01
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1303
  7.0816  4.4054  3.2225  1.8659  1.8659  1.7404  1.0040  1.0040  0.9138  0.9138
  0.7835  0.7015  0.7015  0.6688  0.5858  0.5858  0.4084  0.4496  0.3451  0.3451
  0.3335  0.3335  0.0407  0.0318  0.1504  0.0002  0.0345

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12440.97706061
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -258.01140461
  PAW double counting   =     12929.90476489   -12371.68947773
  entropy T*S    EENTRO =         0.02674128
  eigenvalues    EBANDS =      -775.41266437
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -174.25291168 eV

  energy without entropy =     -174.27965296  energy(sigma->0) =     -174.26182544


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




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



 eigenvalue-minimisations  :  2226
 total energy-change (2. order) :-0.1066487E+00  (-0.2229867E-02)
 number of electron     135.9999984 magnetization      -0.0253598
 augmentation part       -6.9184600 magnetization      -0.0263642

 Broyden mixing:
  rms(total) = 0.84568E-01    rms(broyden)= 0.84055E-01
  rms(prec ) = 0.87915E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1498
  6.9909  4.8658  3.2782  1.9033  1.8311  1.8311  0.9133  0.9133  0.9045  0.9045
  0.8589  0.8589  0.7017  0.7017  0.7447  0.6774  0.5815  0.5815  0.4759  0.4085
  0.4230  0.2923  0.2923  0.0407  0.0318  0.1540  0.0002  0.0345

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12442.01619046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -258.00745806
  PAW double counting   =     12903.66761842   -12345.46336663
  entropy T*S    EENTRO =         0.02674776
  eigenvalues    EBANDS =      -774.47310084
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -174.35956034 eV

  energy without entropy =     -174.38630810  energy(sigma->0) =     -174.36847626


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




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



 eigenvalue-minimisations  :  2631
 total energy-change (2. order) :-0.8142647E+05  (-0.7785852E+05)
 number of electron     136.0000010 magnetization      -0.0476069
 augmentation part       -6.7652079 magnetization      18.9566054

 Broyden mixing:
  rms(total) = 0.75273E+01    rms(broyden)= 0.73413E+01
  rms(prec ) = 0.76005E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1107
  6.9813  4.8988  3.2623  1.9493  1.8182  1.8182  0.9005  0.9005  0.9102  0.9102
  0.8604  0.8604  0.7021  0.7021  0.7330  0.6894  0.5809  0.5809  0.4757  0.4085
  0.4224  0.2923  0.2923  0.0407  0.0318  0.1539  0.0345  0.0002  0.0002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12442.40267096
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -257.99888718
  PAW double counting   =     12880.42352935   -12324.94255512
  entropy T*S    EENTRO =        -0.00988009
  eigenvalues    EBANDS =    -82197.80211044
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =    -81600.82638498 eV

  energy without entropy =   -81600.81650489  energy(sigma->0) =   -81600.82309162


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




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



 eigenvalue-minimisations  :  1890
 total energy-change (2. order) : 0.8147073E+05  (-0.6280568E+03)
 number of electron     135.9999985 magnetization      -0.1237504
 augmentation part       -6.7558559 magnetization      10.5969772

 Broyden mixing:
  rms(total) = 0.20728E+01    rms(broyden)= 0.15914E+01
  rms(prec ) = 0.16109E+01
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0762
  6.9576  4.9774  3.2086  2.0469  1.8026  1.8026  0.8885  0.8885  0.9246  0.9246
  0.8625  0.8625  0.6993  0.6993  0.7318  0.6916  0.5791  0.5791  0.4085  0.4783
  0.4239  0.2924  0.2924  0.0407  0.0318  0.1539  0.0345  0.0015  0.0002  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12442.71673034
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -252.52322218
  PAW double counting   =     12883.74160110   -12325.54216921
  entropy T*S    EENTRO =         0.00259124
  eigenvalues    EBANDS =      -734.96364074
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -130.09538066 eV

  energy without entropy =     -130.09797190  energy(sigma->0) =     -130.09624440


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




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



 eigenvalue-minimisations  :  2166
 total energy-change (2. order) :-0.3813689E+02  (-0.2072158E+02)
 number of electron     135.9999985 magnetization       0.1978483
 augmentation part       -6.8570449 magnetization       0.4299723

 Broyden mixing:
  rms(total) = 0.43859E+00    rms(broyden)= 0.35058E+00
  rms(prec ) = 0.35437E+00
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0427
  6.9495  5.0629  3.1403  2.0640  1.8188  1.8188  0.9300  0.9300  0.8416  0.8416
  0.8851  0.8851  0.7480  0.7037  0.7037  0.6681  0.5777  0.5777  0.4807  0.4085
  0.4233  0.2927  0.2927  0.0407  0.1539  0.0318  0.0345  0.0132  0.0046  0.0002
  0.0014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12441.73874230
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -257.42335574
  PAW double counting   =     12951.32186152   -12392.88157535
  entropy T*S    EENTRO =         0.00298283
  eigenvalues    EBANDS =      -769.41963298
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -168.23227256 eV

  energy without entropy =     -168.23525539  energy(sigma->0) =     -168.23326683


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




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



 eigenvalue-minimisations  :  2064
 total energy-change (2. order) :-0.5500490E+01  (-0.4690853E+01)
 number of electron     135.9999984 magnetization       0.0110934
 augmentation part       -6.9082350 magnetization       0.0293715

 Broyden mixing:
  rms(total) = 0.97456E-01    rms(broyden)= 0.79305E-01
  rms(prec ) = 0.82750E-01
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0143
  6.9473  5.0510  3.1725  2.0314  1.8259  1.8259  0.9130  0.9130  0.8741  0.8741
  0.8832  0.8832  0.7477  0.7041  0.7041  0.6648  0.5766  0.5766  0.4790  0.4085
  0.4193  0.2915  0.2915  0.1539  0.0407  0.0631  0.0631  0.0318  0.0345  0.0121
  0.0014  0.0002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12444.49102234
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -257.87879466
  PAW double counting   =     12980.20053502   -12421.90651103
  entropy T*S    EENTRO =         0.02670715
  eigenvalues    EBANDS =      -771.58986644
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -173.73276284 eV

  energy without entropy =     -173.75946999  energy(sigma->0) =     -173.74166523


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




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



 eigenvalue-minimisations  :  2073
 total energy-change (2. order) :-0.5514603E+00  (-0.1570418E+00)
 number of electron     135.9999984 magnetization      -0.0719949
 augmentation part       -6.9167012 magnetization      -0.0663963

 Broyden mixing:
  rms(total) = 0.97519E-01    rms(broyden)= 0.96817E-01
  rms(prec ) = 0.99686E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0311
  6.9744  5.0321  3.3647  1.9455  1.9455  1.6521  0.8743  0.8743  0.9946  0.9946
  0.9323  0.9323  0.8373  0.7089  0.7089  0.6031  0.6031  0.6328  0.5806  0.5806
  0.4085  0.4935  0.4382  0.2950  0.2950  0.1539  0.0407  0.0318  0.0497  0.0129
  0.0014  0.0002  0.0345

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12442.32455942
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -257.98165156
  PAW double counting   =     13034.10553392   -12475.82360993
  entropy T*S    EENTRO =         0.02708656
  eigenvalues    EBANDS =      -774.19321213
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -174.28422310 eV

  energy without entropy =     -174.31130966  energy(sigma->0) =     -174.29325196


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




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



 eigenvalue-minimisations  :  2217
 total energy-change (2. order) :-0.2076579E-01  (-0.6707869E-02)
 number of electron     135.9999984 magnetization      -0.0962382
 augmentation part       -6.9187168 magnetization      -0.0873815

 Broyden mixing:
  rms(total) = 0.87376E-01    rms(broyden)= 0.87337E-01
  rms(prec ) = 0.90224E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0529
  7.0935  4.8159  3.6123  1.9200  1.9200  1.4221  1.4221  1.5162  1.0293  1.0293
  0.9440  0.9440  0.8960  0.7142  0.7142  0.6518  0.6518  0.6290  0.5842  0.5842
  0.4085  0.4908  0.4454  0.4454  0.2941  0.2941  0.1540  0.0407  0.0501  0.0318
  0.0129  0.0014  0.0002  0.0345

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12441.61851767
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -257.99580232
  PAW double counting   =     13043.17397750   -12484.94071669
  entropy T*S    EENTRO =         0.02682846
  eigenvalues    EBANDS =      -774.85694763
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -174.30498889 eV

  energy without entropy =     -174.33181735  energy(sigma->0) =     -174.31393171


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




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



 eigenvalue-minimisations  :  2145
 total energy-change (2. order) : 0.6130303E+00  (-0.2524475E-01)
 number of electron     135.9999984 magnetization      -0.0931048
 augmentation part       -6.9210197 magnetization      -0.0847197

 Broyden mixing:
  rms(total) = 0.64040E-01    rms(broyden)= 0.64031E-01
  rms(prec ) = 0.65806E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0557
  7.1508  4.6753  3.7359  1.6770  1.6770  1.8883  1.8883  1.6200  1.0343  1.0343
  0.9685  0.9685  0.8575  0.7390  0.7390  0.6615  0.6615  0.6234  0.5703  0.5703
  0.4680  0.4680  0.5103  0.4085  0.4400  0.2939  0.2939  0.1540  0.0407  0.0501
  0.0318  0.0129  0.0014  0.0002  0.0345

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12441.80509327
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -257.99194747
  PAW double counting   =     13021.42217709   -12463.18272196
  entropy T*S    EENTRO =         0.02679724
  eigenvalues    EBANDS =      -774.06735966
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -173.69195856 eV

  energy without entropy =     -173.71875580  energy(sigma->0) =     -173.70089097


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




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



 eigenvalue-minimisations  :  1992
 total energy-change (2. order) :-0.6904821E+00  (-0.2534504E-01)
 number of electron     135.9999984 magnetization      -0.0875835
 augmentation part       -6.9206279 magnetization      -0.0800240

 Broyden mixing:
  rms(total) = 0.75901E-01    rms(broyden)= 0.75895E-01
  rms(prec ) = 0.79389E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0835
  7.3086  4.1654  4.1654  2.2622  2.2622  1.8090  1.7904  1.7904  1.0461  1.0461
  0.9826  0.9826  0.8581  0.8581  0.7693  0.6527  0.6527  0.6731  0.5750  0.5750
  0.5773  0.5773  0.4085  0.4766  0.4501  0.2940  0.2940  0.3765  0.1540  0.0407
  0.0501  0.0318  0.0129  0.0014  0.0002  0.0345

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12441.76244644
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -257.99597169
  PAW double counting   =     13008.07258113   -12449.76926222
  entropy T*S    EENTRO =         0.02681667
  eigenvalues    EBANDS =      -774.86034754
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -174.38244062 eV

  energy without entropy =     -174.40925728  energy(sigma->0) =     -174.39137951


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




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



 eigenvalue-minimisations  :  1965
 total energy-change (2. order) : 0.1461747E+00  (-0.2005548E-02)
 number of electron     135.9999984 magnetization      -0.0920642
 augmentation part       -6.9202246 magnetization      -0.0852802

 Broyden mixing:
  rms(total) = 0.71606E-01    rms(broyden)= 0.71605E-01
  rms(prec ) = 0.74774E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1102
  7.5237  4.1834  4.1834  2.7750  2.7750  1.9714  1.6738  1.6738  1.0986  1.0986
  0.9832  0.9832  0.9011  0.9011  0.8420  0.6067  0.6067  0.6432  0.6432  0.5916
  0.5916  0.5761  0.5761  0.4085  0.4371  0.4579  0.4579  0.2940  0.2940  0.1540
  0.0407  0.0318  0.0501  0.0129  0.0014  0.0002  0.0345

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12441.66191378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -258.00004371
  PAW double counting   =     12987.74254168   -12429.47321582
  entropy T*S    EENTRO =         0.02683445
  eigenvalues    EBANDS =      -774.77665823
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -174.23626594 eV

  energy without entropy =     -174.26310039  energy(sigma->0) =     -174.24521076


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




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



 eigenvalue-minimisations  :  1863
 total energy-change (2. order) : 0.6432360E+01  (-0.1567982E+03)
 number of electron     135.9999987 magnetization      -0.0883707
 augmentation part       -6.9724200 magnetization       0.8775150

 Broyden mixing:
  rms(total) = 0.72270E+00    rms(broyden)= 0.72248E+00
  rms(prec ) = 0.83417E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0797
  7.5200  4.1977  4.1977  2.7488  2.7488  1.8691  1.7015  1.7015  1.0929  1.0929
  0.9794  0.9794  0.9172  0.9172  0.8477  0.6085  0.6085  0.6531  0.6531  0.5892
  0.5892  0.5711  0.5711  0.4085  0.4373  0.4570  0.4570  0.2940  0.2940  0.1540
  0.0407  0.0318  0.0501  0.0345  0.0129  0.0014  0.0002  0.0007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12441.55097263
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -258.00285045
  PAW double counting   =     12972.21342103   -12413.90577417
  entropy T*S    EENTRO =        -0.02115794
  eigenvalues    EBANDS =      -768.44276128
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -167.80390598 eV

  energy without entropy =     -167.78274805  energy(sigma->0) =     -167.79685334


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




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



 eigenvalue-minimisations  :  1989
 total energy-change (2. order) :-0.5452454E+01  (-0.2137165E+00)
 number of electron     135.9999984 magnetization      -0.0562467
 augmentation part       -6.9205696 magnetization      -0.0499921

 Broyden mixing:
  rms(total) = 0.12922E+00    rms(broyden)= 0.12846E+00
  rms(prec ) = 0.13488E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0524
  7.5268  4.2020  4.2020  2.7422  2.7422  1.9123  1.6878  1.6878  1.0917  1.0917
  0.9783  0.9783  0.9085  0.9085  0.8455  0.6105  0.6105  0.6642  0.6642  0.5898
  0.5898  0.5639  0.5639  0.4085  0.4377  0.4559  0.4559  0.2940  0.2940  0.1540
  0.0407  0.0318  0.0501  0.0345  0.0129  0.0070  0.0002  0.0014  0.0016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12441.60209276
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -257.98882794
  PAW double counting   =     12973.99944470   -12415.73010905
  entropy T*S    EENTRO =         0.02682393
  eigenvalues    EBANDS =      -773.86778881
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -173.25636046 eV

  energy without entropy =     -173.28318439  energy(sigma->0) =     -173.26530177


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




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



 eigenvalue-minimisations  :  1902
 total energy-change (2. order) :-0.8086460E+00  (-0.2066416E+00)
 number of electron     135.9999984 magnetization      -0.0785808
 augmentation part       -6.9201593 magnetization      -0.0743402

 Broyden mixing:
  rms(total) = 0.60858E-01    rms(broyden)= 0.60724E-01
  rms(prec ) = 0.63448E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0398
  7.5261  4.2514  4.2514  2.6946  2.6946  1.8548  1.7715  1.7715  1.0980  1.0980
  0.9689  0.9689  0.9582  0.8857  0.8857  0.6244  0.6244  0.6492  0.6492  0.5833
  0.5833  0.5731  0.5731  0.4085  0.4358  0.4358  0.4358  0.2940  0.2940  0.2105
  0.2105  0.1540  0.0407  0.0318  0.0501  0.0345  0.0129  0.0002  0.0014  0.0018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12441.49795965
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -258.00878319
  PAW double counting   =     12977.92900597   -12419.65693184
  entropy T*S    EENTRO =         0.02684766
  eigenvalues    EBANDS =      -774.76337485
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -174.06500643 eV

  energy without entropy =     -174.09185409  energy(sigma->0) =     -174.07395565


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




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



 eigenvalue-minimisations  :  1962
 total energy-change (2. order) :-0.7695810E-01  (-0.4167359E-02)
 number of electron     135.9999984 magnetization      -0.0837313
 augmentation part       -6.9197387 magnetization      -0.0782637

 Broyden mixing:
  rms(total) = 0.65181E-01    rms(broyden)= 0.65174E-01
  rms(prec ) = 0.68236E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0528
  7.5629  4.3251  4.3251  2.7404  2.7404  2.0225  2.0225  1.5497  1.1231  1.1231
  0.9947  0.9947  0.9321  0.9321  0.9598  0.6625  0.6625  0.6172  0.6172  0.6560
  0.6560  0.5925  0.5925  0.4663  0.4663  0.4085  0.4378  0.4542  0.4542  0.2940
  0.2940  0.1577  0.1540  0.0407  0.0318  0.0501  0.0345  0.0129  0.0002  0.0014
  0.0018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12441.59911398
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -258.00486226
  PAW double counting   =     12959.98853383   -12401.71439697
  entropy T*S    EENTRO =         0.02684075
  eigenvalues    EBANDS =      -774.74515536
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -174.14196453 eV

  energy without entropy =     -174.16880528  energy(sigma->0) =     -174.15091145


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




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



 eigenvalue-minimisations  :  1839
 total energy-change (2. order) :-0.6641217E-02  (-0.9295054E-04)
 number of electron     135.9999984 magnetization      -0.0878117
 augmentation part       -6.9195040 magnetization      -0.0821443

 Broyden mixing:
  rms(total) = 0.64205E-01    rms(broyden)= 0.64205E-01
  rms(prec ) = 0.67323E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0792
  7.6912  4.3392  4.3392  3.0637  3.0637  1.8807  1.8807  1.6913  1.2086  1.2086
  1.0503  1.0503  1.0602  1.0602  0.8823  0.8823  0.8256  0.6311  0.6311  0.6479
  0.6479  0.6038  0.6038  0.5634  0.5634  0.4994  0.4085  0.4422  0.4146  0.4146
  0.2940  0.2940  0.1613  0.1540  0.0407  0.0318  0.0501  0.0345  0.0129  0.0002
  0.0014  0.0018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12441.66231363
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -258.00407925
  PAW double counting   =     12951.58666480   -12393.31769065
  entropy T*S    EENTRO =         0.02683332
  eigenvalues    EBANDS =      -774.68420979
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -174.14860575 eV

  energy without entropy =     -174.17543907  energy(sigma->0) =     -174.15755019


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




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



 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.4258009E-02  (-0.1351526E-04)
 number of electron     135.9999984 magnetization      -0.0916493
 augmentation part       -6.9193315 magnetization      -0.0860809

 Broyden mixing:
  rms(total) = 0.62830E-01    rms(broyden)= 0.62830E-01
  rms(prec ) = 0.66025E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0875
  7.7223  4.3218  4.3218  3.2808  3.2808  2.1231  2.1231  1.3067  1.3067  1.2005
  1.2005  1.0756  1.0756  0.9529  0.9529  0.9118  0.9118  0.6564  0.6564  0.6273
  0.6273  0.6572  0.5765  0.5585  0.5585  0.4474  0.4474  0.4085  0.4817  0.4817
  0.4335  0.2940  0.2940  0.1616  0.1540  0.0407  0.0318  0.0501  0.0345  0.0129
  0.0002  0.0014  0.0018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12441.73623544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -258.00234124
  PAW double counting   =     12942.02822066   -12383.75893475
  entropy T*S    EENTRO =         0.02684078
  eigenvalues    EBANDS =      -774.61660323
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -174.15286376 eV

  energy without entropy =     -174.17970454  energy(sigma->0) =     -174.16181068


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




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



 eigenvalue-minimisations  :  2556
 total energy-change (2. order) :-0.7319597E+05  (-0.6995059E+05)
 number of electron     136.0002155 magnetization      -0.1284058
 augmentation part       -6.8056480 magnetization      19.9592799

 Broyden mixing:
  rms(total) = 0.71559E+01    rms(broyden)= 0.69388E+01
  rms(prec ) = 0.72114E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0628
  7.7180  4.3207  4.3207  3.2818  3.2818  2.1247  2.1247  1.3076  1.3076  1.2012
  1.2012  1.0769  1.0769  0.9428  0.9428  0.9151  0.9151  0.6574  0.6574  0.6271
  0.6271  0.6598  0.5762  0.5596  0.5596  0.4475  0.4475  0.4085  0.4816  0.4816
  0.4344  0.2940  0.2940  0.0407  0.1616  0.1540  0.0318  0.0501  0.0345  0.0129
  0.0001  0.0002  0.0014  0.0018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12441.80387265
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -258.00108623
  PAW double counting   =     12932.41005998   -12373.35914361
  entropy T*S    EENTRO =         0.00477585
  eigenvalues    EBANDS =    -73971.27823365
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =    -73370.12131085 eV

  energy without entropy =   -73370.12608670  energy(sigma->0) =   -73370.12290280


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




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



 eigenvalue-minimisations  :  1845
 total energy-change (2. order) : 0.7324090E+05  (-0.5903164E+03)
 number of electron     135.9999674 magnetization      -0.0616744
 augmentation part       -6.7404195 magnetization      10.5153196

 Broyden mixing:
  rms(total) = 0.21482E+01    rms(broyden)= 0.16313E+01
  rms(prec ) = 0.16481E+01
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9369
  6.3636  3.8823  2.8407  2.0461  2.0461  1.7186  1.7186  1.4377  1.4377  0.9291
  0.9291  1.0105  1.0105  0.8084  0.8084  0.2319  0.2319  0.6895  0.6895  0.7332
  0.7332  0.4265  0.4265  0.5500  0.5500  0.6272  0.6123  0.6123  0.5277  0.4935
  0.1745  0.0912  0.0353  0.0353  0.0074  0.0040  0.0014  0.0018  0.0002  0.0001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12442.08175442
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -252.27152178
  PAW double counting   =     12923.95206124   -12365.67633432
  entropy T*S    EENTRO =        -0.00439123
  eigenvalues    EBANDS =      -735.04487661
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -129.22062766 eV

  energy without entropy =     -129.21623643  energy(sigma->0) =     -129.21916392


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




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



 eigenvalue-minimisations  :  2058
 total energy-change (2. order) :-0.3913303E+02  (-0.2088501E+02)
 number of electron     135.9999871 magnetization       0.0708262
 augmentation part       -6.8529293 magnetization       0.2038105

 Broyden mixing:
  rms(total) = 0.44344E+00    rms(broyden)= 0.34558E+00
  rms(prec ) = 0.34947E+00
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9152
  6.3630  3.8751  2.8555  2.0493  2.0493  1.7195  1.7195  1.4349  1.4349  0.9281
  0.9281  1.0105  1.0105  0.8120  0.8120  0.2346  0.2346  0.6910  0.6910  0.7323
  0.7323  0.4267  0.4267  0.5502  0.5502  0.6141  0.6141  0.6261  0.5275  0.4915
  0.1747  0.0913  0.0362  0.0362  0.0126  0.0126  0.0074  0.0056  0.0014  0.0001
  0.0001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12441.13062610
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -257.41182308
  PAW double counting   =     12948.11985225   -12389.84050435
  entropy T*S    EENTRO =         0.01031507
  eigenvalues    EBANDS =      -770.00705939
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -168.35365613 eV

  energy without entropy =     -168.36397120  energy(sigma->0) =     -168.35709449


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




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



 eigenvalue-minimisations  :  2136
 total energy-change (2. order) :-0.5516786E+01  (-0.4154566E+01)
 number of electron     135.9999952 magnetization       0.0483072
 augmentation part       -6.9138533 magnetization       0.0657285

 Broyden mixing:
  rms(total) = 0.92733E-01    rms(broyden)= 0.71851E-01
  rms(prec ) = 0.74772E-01
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8982
  6.3656  3.8729  2.8578  2.0585  2.0585  1.7230  1.7230  1.4296  1.4296  0.9276
  0.9276  1.0096  1.0096  0.8098  0.8098  0.6915  0.6915  0.7326  0.7326  0.6259
  0.6141  0.6141  0.5505  0.5505  0.4261  0.4261  0.5270  0.4922  0.2312  0.2312
  0.1744  0.1053  0.1053  0.0905  0.0362  0.0362  0.0117  0.0084  0.0029  0.0029
  0.0019  0.0001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12442.47993371
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -257.89701973
  PAW double counting   =     13099.85574571   -12541.56788962
  entropy T*S    EENTRO =         0.02623659
  eigenvalues    EBANDS =      -773.71377059
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -173.87044190 eV

  energy without entropy =     -173.89667849  energy(sigma->0) =     -173.87918743


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




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



 eigenvalue-minimisations  :  2055
 total energy-change (2. order) :-0.2022724E+00  (-0.1429099E+00)
 number of electron     135.9999983 magnetization       0.0296711
 augmentation part       -6.9194481 magnetization       0.0293174

 Broyden mixing:
  rms(total) = 0.85635E-01    rms(broyden)= 0.84765E-01
  rms(prec ) = 0.87309E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9050
  6.3855  3.8727  2.8620  2.0414  2.0414  1.7452  1.7452  1.3995  1.3995  0.5726
  0.5726  0.9298  0.9298  1.0075  1.0075  0.8135  0.8135  0.2478  0.2478  0.6907
  0.6907  0.7333  0.7333  0.4260  0.4260  0.5587  0.5587  0.6140  0.6140  0.6242
  0.5260  0.4989  0.1962  0.1962  0.0844  0.0368  0.0368  0.0219  0.0079  0.0022
  0.0022  0.0017  0.0001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12441.95655241
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -257.96664183
  PAW double counting   =     13109.41620488   -12551.12353928
  entropy T*S    EENTRO =         0.02693917
  eigenvalues    EBANDS =      -774.37531433
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -174.07271434 eV

  energy without entropy =     -174.09965351  energy(sigma->0) =     -174.08169406


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




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



 eigenvalue-minimisations  :  2127
 total energy-change (2. order) :-0.2897473E-01  (-0.6318318E-02)
 number of electron     135.9999983 magnetization       0.0011380
 augmentation part       -6.9196870 magnetization       0.0009319

 Broyden mixing:
  rms(total) = 0.75428E-01    rms(broyden)= 0.75387E-01
  rms(prec ) = 0.78096E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9137
  6.4209  3.8735  2.8657  2.0172  2.0172  1.7969  1.7969  1.1101  1.1101  1.2983
  1.2983  0.8724  0.8724  1.0011  1.0011  0.8119  0.8119  0.2583  0.2583  0.7317
  0.7317  0.6863  0.6863  0.6177  0.6177  0.6164  0.5566  0.5566  0.4173  0.4173
  0.4087  0.5271  0.4900  0.2642  0.1880  0.0861  0.0369  0.0369  0.0216  0.0079
  0.0023  0.0023  0.0017  0.0001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12441.21938320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -258.00376277
  PAW double counting   =     13063.94157387   -12505.64630139
  entropy T*S    EENTRO =         0.02692968
  eigenvalues    EBANDS =      -775.10693472
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -174.10168907 eV

  energy without entropy =     -174.12861875  energy(sigma->0) =     -174.11066563


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




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



 eigenvalue-minimisations  :  2208
 total energy-change (2. order) :-0.4908826E-01  (-0.4404638E-03)
 number of electron     135.9999984 magnetization      -0.0187961
 augmentation part       -6.9195402 magnetization      -0.0179239

 Broyden mixing:
  rms(total) = 0.69315E-01    rms(broyden)= 0.69314E-01
  rms(prec ) = 0.72255E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8667
  4.4463  4.1887  2.0219  2.0219  1.9393  1.9393  1.3779  1.3779  1.5408  1.3792
  0.8187  0.8187  1.0365  0.9830  0.7071  0.7071  0.7199  0.7199  0.4591  0.4591
  0.6339  0.5418  0.5418  0.5729  0.5729  0.5698  0.5405  0.2159  0.2159  0.2882
  0.1060  0.1060  0.0338  0.0338  0.0193  0.0029  0.0029  0.0001  0.0017  0.0055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12441.15784436
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -258.00596075
  PAW double counting   =     13029.27402825   -12470.98175170
  entropy T*S    EENTRO =         0.02687792
  eigenvalues    EBANDS =      -775.21231615
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -174.15077733 eV

  energy without entropy =     -174.17765525  energy(sigma->0) =     -174.15973663


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




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



 eigenvalue-minimisations  :  2553
 total energy-change (2. order) :-0.3999284E+06  (-0.3424493E+06)
 number of electron     136.7483876 magnetization       0.0206983
 augmentation part       -6.8586505 magnetization      16.9576495

 Broyden mixing:
  rms(total) = 0.28669E+02    rms(broyden)= 0.28626E+02
  rms(prec ) = 0.28764E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8459
  4.3299  4.3299  2.0122  2.0122  1.9487  1.9487  1.3801  1.3801  1.4572  1.4453
  0.8177  0.8177  1.0252  0.9940  0.7090  0.7090  0.7176  0.7176  0.4588  0.4588
  0.6348  0.5430  0.5430  0.5748  0.5748  0.2158  0.2158  0.5665  0.5403  0.2909
  0.1062  0.1062  0.0329  0.0329  0.0211  0.0030  0.0030  0.0051  0.0017  0.0001
  0.0000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12441.18186291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -258.00562770
  PAW double counting   =     12995.38245859   -12440.20111980
  entropy T*S    EENTRO =         0.00990484
  eigenvalues    EBANDS =   -400700.45643143
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =   -400102.54648895 eV

  energy without entropy =  -400102.55639379  energy(sigma->0) =  -400102.54979056


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




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



 eigenvalue-minimisations  :  1980
 total energy-change (2. order) : 0.3998711E+06  (-0.1100177E+04)
 number of electron     138.5046623 magnetization       0.8666324
 augmentation part       -6.5910263 magnetization      14.5761983

 Broyden mixing:
  rms(total) = 0.66892E+01    rms(broyden)= 0.65691E+01
  rms(prec ) = 0.65800E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8242
  4.3083  4.3083  2.0174  2.0174  1.9229  1.9229  1.3969  1.3969  1.5073  1.4086
  0.8132  0.8132  1.0352  0.9266  0.7156  0.7156  0.7347  0.7347  0.4666  0.4666
  0.6303  0.5793  0.5793  0.5331  0.5331  0.5470  0.5470  0.2195  0.2195  0.2909
  0.1047  0.1047  0.0334  0.0334  0.0212  0.0052  0.0029  0.0029  0.0016  0.0002
  0.0002  0.0001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12441.87094343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -252.08477915
  PAW double counting   =     13016.26470833   -12457.97912002
  entropy T*S    EENTRO =         0.00137651
  eigenvalues    EBANDS =      -837.68693053
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -231.44949883 eV

  energy without entropy =     -231.45087534  energy(sigma->0) =     -231.44995767


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




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



 eigenvalue-minimisations  :  2229
 total energy-change (2. order) : 0.6600657E+02  (-0.6554256E+02)
 number of electron     137.5110742 magnetization       2.9830776
 augmentation part       -6.7291880 magnetization       2.4606076

 Broyden mixing:
  rms(total) = 0.13136E+01    rms(broyden)= 0.12899E+01
  rms(prec ) = 0.12976E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8056
  4.2984  4.2984  2.0134  2.0134  1.9243  1.9243  1.4113  1.4113  1.4581  1.4581
  0.8152  0.8152  1.0306  0.9067  0.7408  0.7408  0.7147  0.7147  0.6306  0.5783
  0.5783  0.4673  0.4673  0.5342  0.5342  0.5453  0.5453  0.2881  0.2110  0.2110
  0.1083  0.1083  0.0347  0.0347  0.0208  0.0313  0.0093  0.0062  0.0024  0.0014
  0.0007  0.0001  0.0001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12448.51843899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -253.67331003
  PAW double counting   =     13421.96708643   -12863.70345407
  entropy T*S    EENTRO =        -0.01997962
  eigenvalues    EBANDS =      -763.40102644
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -165.44293325 eV

  energy without entropy =     -165.42295363  energy(sigma->0) =     -165.43627338


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




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



 eigenvalue-minimisations  :  2205
 total energy-change (2. order) :-0.7072298E+01  (-0.1028495E+02)
 number of electron     136.4206962 magnetization       2.3875490
 augmentation part       -6.8750576 magnetization       2.0633261

 Broyden mixing:
  rms(total) = 0.25191E+00    rms(broyden)= 0.24483E+00
  rms(prec ) = 0.25662E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7905
  4.2738  4.2738  2.0091  2.0091  1.9500  1.9500  1.4171  1.4171  1.4311  1.4311
  0.8067  0.8067  1.0211  0.8424  0.7675  0.7675  0.7149  0.7149  0.6304  0.5763
  0.5763  0.5344  0.5344  0.4676  0.4676  0.5453  0.5453  0.1359  0.2886  0.2120
  0.2120  0.1128  0.1128  0.0642  0.0642  0.0363  0.0363  0.0124  0.0059  0.0023
  0.0017  0.0007  0.0000  0.0001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12475.60609368
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -255.13151794
  PAW double counting   =     14304.53198730   -13746.19500366
  entropy T*S    EENTRO =         0.02448296
  eigenvalues    EBANDS =      -742.04527535
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -172.51523091 eV

  energy without entropy =     -172.53971387  energy(sigma->0) =     -172.52339189


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




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



 eigenvalue-minimisations  :  2163
 total energy-change (2. order) :-0.2031546E+01  (-0.1505517E+01)
 number of electron     136.3025288 magnetization       2.0484527
 augmentation part       -6.8974072 magnetization       1.7544824

 Broyden mixing:
  rms(total) = 0.28749E+00    rms(broyden)= 0.28700E+00
  rms(prec ) = 0.29486E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6548
  3.7624  1.9817  1.9817  1.9755  1.3851  1.3054  1.3054  0.9104  0.9104  0.9808
  0.8160  0.8160  0.8363  0.8363  0.4119  0.4119  0.6629  0.6107  0.6107  0.5245
  0.5245  0.5310  0.4188  0.4188  0.2688  0.2688  0.3015  0.1036  0.0885  0.0885
  0.0430  0.0430  0.0291  0.0163  0.0065  0.0034  0.0011  0.0005  0.0005  0.0001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12464.20660028
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -257.00245866
  PAW double counting   =     14255.35268923   -13697.20696920
  entropy T*S    EENTRO =         0.02678476
  eigenvalues    EBANDS =      -753.41641252
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -174.54677721 eV

  energy without entropy =     -174.57356197  energy(sigma->0) =     -174.55570546


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




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



 eigenvalue-minimisations  :  2487
 total energy-change (2. order) : 0.4389897E+00  (-0.4865668E+00)
 number of electron     136.2340492 magnetization       1.8180717
 augmentation part       -6.9077438 magnetization       1.5807261

 Broyden mixing:
  rms(total) = 0.24526E+00    rms(broyden)= 0.24525E+00
  rms(prec ) = 0.25005E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6689
  3.8901  2.0181  2.0181  1.9814  1.3984  1.2967  1.2967  0.7463  0.7463  0.8972
  0.8972  0.9881  0.8202  0.8202  0.8382  0.8382  0.6636  0.6135  0.6135  0.5241
  0.5241  0.5325  0.4352  0.4352  0.3021  0.3021  0.2891  0.1949  0.1522  0.1522
  0.1108  0.0186  0.0186  0.0186  0.0175  0.0061  0.0035  0.0035  0.0018  0.0001
  0.0002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12462.78855313
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -257.21258634
  PAW double counting   =     14038.97875268   -13480.81284478
  entropy T*S    EENTRO =         0.02618933
  eigenvalues    EBANDS =      -754.20493475
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -174.10778754 eV

  energy without entropy =     -174.13397686  energy(sigma->0) =     -174.11651731


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




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



 eigenvalue-minimisations  :  2406
 total energy-change (2. order) :-0.7059618E+00  (-0.1417605E+00)
 number of electron     136.6136685 magnetization       1.8203256
 augmentation part       -6.9280737 magnetization       1.1758253

 Broyden mixing:
  rms(total) = 0.20954E+00    rms(broyden)= 0.20932E+00
  rms(prec ) = 0.21597E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6586
  3.9385  2.0075  2.0075  1.9815  1.4217  1.3003  1.3003  0.7584  0.7584  0.8870
  0.8870  0.9858  0.8173  0.8173  0.8422  0.8422  0.6630  0.6128  0.6128  0.5236
  0.5236  0.5324  0.4332  0.4332  0.3048  0.3048  0.2914  0.2361  0.2361  0.1061
  0.0895  0.0895  0.0267  0.0299  0.0299  0.0136  0.0059  0.0015  0.0033  0.0030
  0.0001  0.0002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12461.75204435
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -257.33881584
  PAW double counting   =     13899.06450481   -13340.83400347
  entropy T*S    EENTRO =         0.02772681
  eigenvalues    EBANDS =      -755.88730674
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -174.81374932 eV

  energy without entropy =     -174.84147613  energy(sigma->0) =     -174.82299159


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




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



 eigenvalue-minimisations  :  2469
 total energy-change (2. order) :-0.1711468E+01  ( 0.4972272E+00)
 number of electron     137.0325143 magnetization       1.7911640
 augmentation part       -6.9393471 magnetization       0.6857597

 Broyden mixing:
  rms(total) = 0.20405E+00    rms(broyden)= 0.20378E+00
  rms(prec ) = 0.22220E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6435
  3.9591  1.9806  1.9806  1.9497  1.4610  1.3175  1.3175  0.7302  0.7302  0.8937
  0.8937  0.9720  0.8270  0.8270  0.8335  0.8335  0.6614  0.6132  0.6132  0.3060
  0.3060  0.5235  0.5235  0.5325  0.4340  0.4340  0.2899  0.2395  0.2395  0.0597
  0.1065  0.0844  0.0844  0.0323  0.0323  0.0182  0.0182  0.0061  0.0019  0.0019
  0.0003  0.0002  0.0001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12462.00384264
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -256.87706313
  PAW double counting   =     13899.67229568   -13341.44678099
  entropy T*S    EENTRO =         0.02778368
  eigenvalues    EBANDS =      -757.80379949
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -176.52521743 eV

  energy without entropy =     -176.55300111  energy(sigma->0) =     -176.53447866


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




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



 eigenvalue-minimisations  :  2541
 total energy-change (2. order) :-0.6074323E+01  ( 0.1065817E+01)
 number of electron     138.1967251 magnetization       1.7581097
 augmentation part       -6.9824798 magnetization      -0.8924557

 Broyden mixing:
  rms(total) = 0.22411E+00    rms(broyden)= 0.22219E+00
  rms(prec ) = 0.29981E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6294
  3.9693  1.9660  1.9660  1.9459  1.4732  1.3263  1.3263  0.7346  0.7346  0.8932
  0.8932  0.9660  0.8289  0.8289  0.8321  0.8321  0.6602  0.6141  0.6141  0.5235
  0.5235  0.5326  0.4315  0.4315  0.3026  0.3026  0.2924  0.2417  0.2417  0.0580
  0.1067  0.0825  0.0825  0.0352  0.0352  0.0264  0.0154  0.0102  0.0060  0.0022
  0.0022  0.0004  0.0004  0.0001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12461.12077143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -256.32128810
  PAW double counting   =     13893.26187212   -13335.01908970
  entropy T*S    EENTRO =         0.01340382
  eigenvalues    EBANDS =      -765.31985617
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -182.59954001 eV

  energy without entropy =     -182.61294383  energy(sigma->0) =     -182.60400795


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




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



 eigenvalue-minimisations  :  2535
 total energy-change (2. order) :-0.1169539E+00  ( 0.2188995E+01)
 number of electron     137.5939275 magnetization       1.7946239
 augmentation part       -6.9787142 magnetization      -0.2666937

 Broyden mixing:
  rms(total) = 0.20272E+00    rms(broyden)= 0.20214E+00
  rms(prec ) = 0.24447E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5126
  1.8264  1.5656  1.5656  1.5275  1.5275  0.7810  0.7810  0.8923  0.8923  0.9605
  0.9605  0.4477  0.8097  0.8097  0.6010  0.6010  0.6105  0.4379  0.4379  0.5242
  0.3860  0.3600  0.3600  0.2782  0.1752  0.0923  0.0510  0.0510  0.0619  0.0619
  0.0166  0.0166  0.0096  0.0096  0.0100  0.0019  0.0019  0.0005  0.0000  0.0000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12460.33190284
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -254.58780836
  PAW double counting   =     13884.00114838   -13325.74640174
  entropy T*S    EENTRO =         0.01986496
  eigenvalues    EBANDS =      -767.97758379
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -182.71649393 eV

  energy without entropy =     -182.73635889  energy(sigma->0) =     -182.72311558


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




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



 eigenvalue-minimisations  :  2451
 total energy-change (2. order) : 0.4734292E+01  ( 0.3460035E+01)
 number of electron     137.4419053 magnetization       1.7967082
 augmentation part       -6.9520339 magnetization      -0.3889928

 Broyden mixing:
  rms(total) = 0.19259E+00    rms(broyden)= 0.19254E+00
  rms(prec ) = 0.23197E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5058
  1.8089  1.5446  1.5446  1.5439  1.5439  0.6278  0.8010  0.8010  0.9627  0.9627
  0.8884  0.8884  0.8051  0.8051  0.5998  0.5998  0.6113  0.4392  0.4392  0.5247
  0.3570  0.3570  0.3783  0.2863  0.1820  0.0930  0.0873  0.0873  0.0362  0.0362
  0.0224  0.0224  0.0126  0.0126  0.0135  0.0097  0.0014  0.0014  0.0002  0.0003
  0.0002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12461.82650393
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -255.47419224
  PAW double counting   =     13860.52626800   -13302.09441149
  entropy T*S    EENTRO =        -0.01182229
  eigenvalues    EBANDS =      -761.00772991
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -177.98220239 eV

  energy without entropy =     -177.97038010  energy(sigma->0) =     -177.97826163


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




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



 eigenvalue-minimisations  :  2460
 total energy-change (2. order) :-0.1440278E+02  (-0.1338935E+01)
 number of electron     140.1936349 magnetization       1.7699214
 augmentation part       -7.0556967 magnetization      -4.4000602

 Broyden mixing:
  rms(total) = 0.39056E+00    rms(broyden)= 0.38430E+00
  rms(prec ) = 0.58121E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4919
  1.8078  1.5266  1.5266  1.5531  1.5531  0.8308  0.8308  0.4920  0.9630  0.9630
  0.8910  0.8910  0.8045  0.8045  0.6009  0.6009  0.6111  0.4414  0.4414  0.5255
  0.3587  0.3587  0.3826  0.2522  0.2045  0.0930  0.0888  0.0888  0.0357  0.0357
  0.0230  0.0230  0.0128  0.0128  0.0135  0.0094  0.0021  0.0016  0.0016  0.0002
  0.0002  0.0000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12461.84926024
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -255.70163744
  PAW double counting   =     13860.76104263   -13302.31757034
  entropy T*S    EENTRO =        -0.01380017
  eigenvalues    EBANDS =      -775.16994880
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -192.38498490 eV

  energy without entropy =     -192.37118472  energy(sigma->0) =     -192.38038484


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




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



 eigenvalue-minimisations  :  2445
 total energy-change (2. order) :-0.2428040E+02  ( 0.3190159E+01)
 number of electron     140.5641320 magnetization       1.7626090
 augmentation part       -7.0613875 magnetization      -5.0574220

 Broyden mixing:
  rms(total) = 0.41650E+00    rms(broyden)= 0.41606E+00
  rms(prec ) = 0.61380E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4804
  1.8066  1.5286  1.5286  1.5537  1.5537  0.8413  0.8413  0.8955  0.8955  0.9618
  0.9618  0.4597  0.8044  0.8044  0.6014  0.6014  0.6110  0.4433  0.4433  0.5255
  0.3849  0.3596  0.3596  0.2419  0.1903  0.0946  0.0915  0.0915  0.0368  0.0368
  0.0226  0.0226  0.0127  0.0127  0.0136  0.0087  0.0047  0.0024  0.0024  0.0024
  0.0000  0.0004  0.0004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12461.34049412
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -251.40185314
  PAW double counting   =     13859.41915184   -13301.04206382
  entropy T*S    EENTRO =        -0.02781818
  eigenvalues    EBANDS =      -804.17850148
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -216.66538944 eV

  energy without entropy =     -216.63757126  energy(sigma->0) =     -216.65611671


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




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



 eigenvalue-minimisations  :  2490
 total energy-change (2. order) :-0.1008493E+03  ( 0.3400894E+00)
 number of electron     141.3440235 magnetization       1.7614513
 augmentation part       -7.1561099 magnetization      -6.5533234

 Broyden mixing:
  rms(total) = 0.49305E+00    rms(broyden)= 0.49236E+00
  rms(prec ) = 0.73686E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4701
  1.8068  1.5343  1.5343  1.5527  1.5527  0.8404  0.8404  0.8955  0.8955  0.9628
  0.9628  0.4538  0.8045  0.8045  0.6013  0.6013  0.6111  0.4436  0.4436  0.5254
  0.3870  0.3594  0.3594  0.2211  0.2211  0.0942  0.0904  0.0904  0.0355  0.0355
  0.0222  0.0222  0.0169  0.0126  0.0126  0.0094  0.0094  0.0062  0.0062  0.0017
  0.0017  0.0006  0.0001  0.0001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12461.18845061
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -250.79820030
  PAW double counting   =     13861.47100584   -13303.10635206
  entropy T*S    EENTRO =        -0.02097533
  eigenvalues    EBANDS =      -905.77792710
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -317.51471010 eV

  energy without entropy =     -317.49373477  energy(sigma->0) =     -317.50771832


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




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



 eigenvalue-minimisations  :  2397
 total energy-change (2. order) :-0.1197443E+04  ( 0.1146730E+01)
 number of electron     139.0576937 magnetization       1.7525681
 augmentation part       -7.0438402 magnetization      -4.6060667

 Broyden mixing:
  rms(total) = 0.60485E+00    rms(broyden)= 0.60214E+00
  rms(prec ) = 0.66908E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4038
  1.4351  1.4351  1.3337  1.3337  0.6845  0.6845  0.7253  0.7253  0.8207  0.8207
  0.7804  0.7804  0.5767  0.5767  0.6164  0.5678  0.4904  0.3892  0.3892  0.1946
  0.1959  0.1758  0.1364  0.0655  0.0655  0.0257  0.0257  0.0157  0.0157  0.0145
  0.0145  0.0096  0.0096  0.0067  0.0067  0.0021  0.0021  0.0013  0.0008  0.0000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12461.17889892
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -249.51336542
  PAW double counting   =     13861.40080116   -13303.03540760
  entropy T*S    EENTRO =        -0.03226915
  eigenvalues    EBANDS =     -2104.50507464
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1514.95802511 eV

  energy without entropy =    -1514.92575596  energy(sigma->0) =    -1514.94726873


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




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



 eigenvalue-minimisations  :  2352
 total energy-change (2. order) :-0.1173883E+04  (-0.1900555E+02)
 number of electron     141.1402884 magnetization       1.7564472
 augmentation part       -7.1833426 magnetization      -7.8997726

 Broyden mixing:
  rms(total) = 0.82686E+00    rms(broyden)= 0.82507E+00
  rms(prec ) = 0.10215E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3942
  1.4488  1.4488  1.3342  1.3342  0.6814  0.6814  0.7190  0.7190  0.8203  0.8203
  0.7797  0.7797  0.5778  0.5778  0.6099  0.5790  0.4907  0.3890  0.3890  0.1802
  0.1958  0.1756  0.1343  0.0639  0.0639  0.0242  0.0242  0.0199  0.0199  0.0140
  0.0140  0.0106  0.0101  0.0101  0.0072  0.0072  0.0042  0.0015  0.0015  0.0001
  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12460.17302047
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -253.24637143
  PAW double counting   =     13865.82703813   -13307.52835504
  entropy T*S    EENTRO =        -0.01210468
  eigenvalues    EBANDS =     -3275.61405623
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2688.84068025 eV

  energy without entropy =    -2688.82857557  energy(sigma->0) =    -2688.83664536


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




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



 eigenvalue-minimisations  :  2328
 total energy-change (2. order) : 0.1497553E+04  (-0.2552770E+02)
 number of electron     140.8942213 magnetization       1.7555155
 augmentation part       -7.2494994 magnetization      -6.5676221

 Broyden mixing:
  rms(total) = 0.77500E+00    rms(broyden)= 0.77474E+00
  rms(prec ) = 0.96782E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3851
  1.4489  1.4489  1.3343  1.3343  0.6776  0.6776  0.7216  0.7216  0.8240  0.8240
  0.7775  0.7775  0.5769  0.5769  0.6095  0.5791  0.4906  0.3892  0.3892  0.1840
  0.1951  0.1761  0.1342  0.0658  0.0658  0.0239  0.0239  0.0202  0.0202  0.0142
  0.0142  0.0103  0.0103  0.0117  0.0072  0.0072  0.0046  0.0005  0.0002  0.0019
  0.0019  0.0015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12460.17252110
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -249.86522388
  PAW double counting   =     13865.94655065   -13307.64777881
  entropy T*S    EENTRO =        -0.01424549
  eigenvalues    EBANDS =     -1781.44084907
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1191.28787824 eV

  energy without entropy =    -1191.27363275  energy(sigma->0) =    -1191.28312974


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




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



 eigenvalue-minimisations  :  2307
 total energy-change (2. order) :-0.3504835E+04  (-0.2761121E+02)
 number of electron     140.2929628 magnetization       1.7564753
 augmentation part       -7.2633736 magnetization      -6.6374102

 Broyden mixing:
  rms(total) = 0.36037E+01    rms(broyden)= 0.36037E+01
  rms(prec ) = 0.36360E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3763
  1.4487  1.4487  1.3347  1.3347  0.6774  0.6774  0.7221  0.7221  0.8251  0.8251
  0.7774  0.7774  0.5774  0.5774  0.6104  0.5753  0.4976  0.3879  0.3879  0.1845
  0.1944  0.1727  0.1347  0.0671  0.0671  0.0238  0.0238  0.0207  0.0207  0.0141
  0.0141  0.0119  0.0102  0.0102  0.0073  0.0073  0.0046  0.0017  0.0017  0.0015
  0.0001  0.0009  0.0009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12460.14764822
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -250.27318540
  PAW double counting   =     13865.63759001   -13307.34019064
  entropy T*S    EENTRO =        -0.00381892
  eigenvalues    EBANDS =     -5285.90131880
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -4696.12238251 eV

  energy without entropy =    -4696.11856359  energy(sigma->0) =    -4696.12110954


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




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



 eigenvalue-minimisations  :  2421
 total energy-change (2. order) :-0.3173524E+05  (-0.6649995E+02)
 number of electron     139.8675564 magnetization       1.7567908
 augmentation part       -7.2670839 magnetization      -7.9336682

 Broyden mixing:
  rms(total) = 0.51193E+01    rms(broyden)= 0.51193E+01
  rms(prec ) = 0.51252E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3677
  1.4482  1.4482  1.3352  1.3352  0.6695  0.6695  0.7285  0.7285  0.8238  0.8238
  0.7784  0.7784  0.5776  0.5776  0.6095  0.5766  0.4977  0.3870  0.3870  0.1881
  0.1943  0.1727  0.1347  0.0672  0.0672  0.0239  0.0239  0.0206  0.0206  0.0140
  0.0140  0.0119  0.0102  0.0102  0.0072  0.0072  0.0046  0.0016  0.0016  0.0015
  0.0007  0.0007  0.0002  0.0002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12460.16045800
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -251.25700379
  PAW double counting   =     13865.82126208   -13307.52280307
  entropy T*S    EENTRO =        -0.00859645
  eigenvalues    EBANDS =    -37020.14340302
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =    -36431.36481279 eV

  energy without entropy =   -36431.35621634  energy(sigma->0) =   -36431.36194730


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




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



 eigenvalue-minimisations  :  2406
 total energy-change (2. order) : 0.3213878E+05  (-0.2514812E+04)
 number of electron     140.1342440 magnetization       1.7713563
 augmentation part       -7.3149302 magnetization      -6.4267424

 Broyden mixing:
  rms(total) = 0.35261E+01    rms(broyden)= 0.35260E+01
  rms(prec ) = 0.35360E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3166
  1.0657  1.0657  1.0253  1.0253  0.8888  0.8888  0.6011  0.6011  0.7035  0.7035
  0.5939  0.5939  0.5913  0.5913  0.4023  0.3524  0.2088  0.2571  0.1129  0.1129
  0.0817  0.0395  0.0267  0.0236  0.0236  0.0149  0.0127  0.0097  0.0097  0.0088
  0.0088  0.0092  0.0024  0.0012  0.0012  0.0007  0.0007  0.0003  0.0000  0.0018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12460.09261382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -251.94524126
  PAW double counting   =     13867.47117774   -13309.16938420
  entropy T*S    EENTRO =        -0.02939404
  eigenvalues    EBANDS =     -4880.72347306
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -4292.58273916 eV

  energy without entropy =    -4292.55334513  energy(sigma->0) =    -4292.57294115


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




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



 eigenvalue-minimisations  :  2325
 total energy-change (2. order) : 0.1336131E+04  (-0.1015151E+04)
 number of electron     137.9417947 magnetization       1.7750414
 augmentation part       -7.4308476 magnetization     -14.6558324

 Broyden mixing:
  rms(total) = 0.63839E+01    rms(broyden)= 0.63837E+01
  rms(prec ) = 0.64331E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3089
  1.0606  1.0606  1.0237  1.0237  0.8912  0.8912  0.6100  0.6100  0.6991  0.6991
  0.5948  0.5948  0.5914  0.5914  0.4082  0.3547  0.2214  0.2424  0.1085  0.1085
  0.0834  0.0357  0.0278  0.0238  0.0238  0.0156  0.0114  0.0099  0.0099  0.0098
  0.0084  0.0084  0.0029  0.0023  0.0023  0.0012  0.0017  0.0010  0.0010  0.0003
  0.0000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12459.84050949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -251.51700634
  PAW double counting   =     13876.61111790   -13318.31027680
  entropy T*S    EENTRO =         0.01544372
  eigenvalues    EBANDS =     -3545.31663738
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2956.45167891 eV

  energy without entropy =    -2956.46712264  energy(sigma->0) =    -2956.45682682


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




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



 eigenvalue-minimisations  :  2037
 total energy-change (2. order) :-0.1487087E+05  (-0.3470246E+04)
 number of electron     140.6242696 magnetization       1.7762024
 augmentation part       -7.6159261 magnetization      -4.5944385

 Broyden mixing:
  rms(total) = 0.34128E+02    rms(broyden)= 0.34128E+02
  rms(prec ) = 0.34131E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3017
  1.0584  1.0584  1.0282  1.0282  0.8917  0.8917  0.6093  0.6093  0.6981  0.6981
  0.5946  0.5946  0.5916  0.5916  0.4053  0.3591  0.2209  0.2456  0.1090  0.1090
  0.0832  0.0352  0.0280  0.0238  0.0238  0.0154  0.0118  0.0097  0.0097  0.0098
  0.0085  0.0085  0.0023  0.0023  0.0025  0.0019  0.0008  0.0010  0.0010  0.0002
  0.0001  0.0001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12459.74989231
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -254.96900998
  PAW double counting   =     13880.68137024   -13322.40247459
  entropy T*S    EENTRO =         0.00393067
  eigenvalues    EBANDS =    -18412.79081434
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =    -17827.32070085 eV

  energy without entropy =   -17827.32463152  energy(sigma->0) =   -17827.32201107


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




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



 eigenvalue-minimisations  :  2571
 total energy-change (2. order) :-0.9758392E+08  (-0.4998131E+08)
 number of electron     137.0375712 magnetization       1.8110382
 augmentation part       -6.0585504 magnetization     -51.3856302

 Broyden mixing:
  rms(total) = 0.30383E+02    rms(broyden)= 0.30382E+02
  rms(prec ) = 0.31298E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2951
  1.0667  1.0667  1.0276  1.0276  0.8937  0.8937  0.6102  0.6102  0.6988  0.6988
  0.5940  0.5940  0.5919  0.5919  0.4052  0.3586  0.2120  0.2454  0.1099  0.1099
  0.0829  0.0361  0.0280  0.0239  0.0239  0.0146  0.0118  0.0097  0.0097  0.0096
  0.0081  0.0081  0.0030  0.0030  0.0017  0.0022  0.0022  0.0010  0.0010  0.0006
  0.0001  0.0001  0.0002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12459.81812559
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -250.71830797
  PAW double counting   =     13880.60037026   -13322.57005921
  entropy T*S    EENTRO =        -0.01739382
  eigenvalues    EBANDS = -97602339.24122497
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  = -97601749.85855186 eV

  energy without entropy =-97601749.84115803  energy(sigma->0) =-97601749.85275392


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




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



 eigenvalue-minimisations  :  2040
 total energy-change (2. order) : 0.9760117E+08  (-0.1218621E+04)
 number of electron     135.3157500 magnetization       2.2386029
 augmentation part       -6.7640158 magnetization      19.4762985

 Broyden mixing:
  rms(total) = 0.84666E+01    rms(broyden)= 0.84636E+01
  rms(prec ) = 0.84925E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2881
  1.0506  1.0506  1.0294  1.0294  0.8945  0.8945  0.6115  0.6115  0.6966  0.6966
  0.5975  0.5975  0.5905  0.5905  0.4205  0.3583  0.2229  0.2302  0.1084  0.1084
  0.0847  0.0369  0.0279  0.0239  0.0239  0.0139  0.0112  0.0100  0.0100  0.0083
  0.0083  0.0087  0.0038  0.0038  0.0026  0.0021  0.0021  0.0008  0.0016  0.0011
  0.0011  0.0000  0.0004  0.0002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12459.20750798
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -255.79389445
  PAW double counting   =     13896.69066051   -13338.37569067
  entropy T*S    EENTRO =        -0.00148214
  eigenvalues    EBANDS =     -1169.26146838
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -584.04319365 eV

  energy without entropy =     -584.04171151  energy(sigma->0) =     -584.04269961


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




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



 eigenvalue-minimisations  :  2214
 total energy-change (2. order) :-0.1297265E+03  (-0.1103522E+03)
 number of electron     133.6535610 magnetization       1.9485542
 augmentation part       -7.3032758 magnetization       3.8790941

 Broyden mixing:
  rms(total) = 0.27354E+01    rms(broyden)= 0.27347E+01
  rms(prec ) = 0.27636E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2325
  1.1022  0.7179  0.7179  0.8845  0.5565  0.5565  0.6824  0.6824  0.7248  0.5463
  0.4571  0.4571  0.3252  0.2132  0.2132  0.1891  0.0413  0.0413  0.0342  0.0342
  0.0207  0.0207  0.0119  0.0114  0.0108  0.0089  0.0089  0.0066  0.0066  0.0031
  0.0031  0.0033  0.0033  0.0015  0.0010  0.0010  0.0005  0.0002  0.0002  0.0002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12461.79134267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -258.57481853
  PAW double counting   =     14172.56421861   -13614.20321691
  entropy T*S    EENTRO =         0.01678516
  eigenvalues    EBANDS =     -1293.68754600
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -713.76973089 eV

  energy without entropy =     -713.78651605  energy(sigma->0) =     -713.77532594


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




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



 eigenvalue-minimisations  :  2190
 total energy-change (2. order) :-0.4593142E+05  (-0.2873396E+05)
 number of electron     135.0777180 magnetization       1.9698555
 augmentation part       -7.6091213 magnetization       1.8313589

 Broyden mixing:
  rms(total) = 0.69514E+02    rms(broyden)= 0.69514E+02
  rms(prec ) = 0.69520E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2268
  1.1072  0.7041  0.7041  0.8727  0.5654  0.5654  0.6796  0.6796  0.7329  0.5441
  0.4621  0.4621  0.3260  0.2142  0.2142  0.1891  0.0397  0.0397  0.0337  0.0337
  0.0207  0.0207  0.0116  0.0116  0.0096  0.0096  0.0080  0.0080  0.0076  0.0076
  0.0027  0.0027  0.0024  0.0024  0.0019  0.0013  0.0013  0.0011  0.0001  0.0000
  0.0004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12463.41191241
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -260.72370315
  PAW double counting   =     13695.75595907   -13137.47590422
  entropy T*S    EENTRO =         0.00185532
  eigenvalues    EBANDS =    -47221.23965525
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =    -46645.18717116 eV

  energy without entropy =   -46645.18902649  energy(sigma->0) =   -46645.18778961


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




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



 eigenvalue-minimisations  :  2208
 total energy-change (2. order) : 0.4573040E+05  (-0.1470948E+03)
 number of electron     135.6247390 magnetization       1.1792192
 augmentation part       -7.8355714 magnetization       0.5210936

 Broyden mixing:
  rms(total) = 0.46802E+01    rms(broyden)= 0.46801E+01
  rms(prec ) = 0.47709E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2219
  1.1068  0.8740  0.6097  0.6097  0.6311  0.6311  0.6783  0.6783  0.7303  0.5443
  0.4656  0.4656  0.3265  0.2148  0.2148  0.1885  0.0668  0.0668  0.0393  0.0393
  0.0222  0.0222  0.0106  0.0106  0.0107  0.0107  0.0099  0.0099  0.0065  0.0065
  0.0035  0.0035  0.0027  0.0027  0.0017  0.0012  0.0011  0.0011  0.0003  0.0003
  0.0004  0.0001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12463.43275853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -258.96724691
  PAW double counting   =     13711.75463448   -13153.44626393
  entropy T*S    EENTRO =         0.02412559
  eigenvalues    EBANDS =     -1492.62776217
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -914.78908200 eV

  energy without entropy =     -914.81320760  energy(sigma->0) =     -914.79712387


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




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



 eigenvalue-minimisations  :  2742
 total energy-change (2. order) :-0.2760640E+05  (-0.2330547E+05)
 number of electron     137.3336727 magnetization       1.1481591
 augmentation part       -7.5838534 magnetization      -6.1795669

 Broyden mixing:
  rms(total) = 0.79352E+01    rms(broyden)= 0.79350E+01
  rms(prec ) = 0.79895E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2186
  1.1082  0.8740  0.6072  0.6072  0.6346  0.6346  0.6777  0.6777  0.7301  0.5444
  0.4652  0.4652  0.3271  0.2127  0.2127  0.1623  0.0577  0.0577  0.0526  0.0526
  0.0540  0.0362  0.0319  0.0204  0.0204  0.0123  0.0116  0.0090  0.0090  0.0076
  0.0076  0.0028  0.0028  0.0022  0.0022  0.0018  0.0012  0.0012  0.0010  0.0001
  0.0006  0.0001  0.0002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12462.83081943
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -258.02845727
  PAW double counting   =     13382.34258180   -12823.58508694
  entropy T*S    EENTRO =        -0.00746204
  eigenvalues    EBANDS =    -29100.98184850
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =    -28521.18490292 eV

  energy without entropy =   -28521.17744088  energy(sigma->0) =   -28521.18241557


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




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



 eigenvalue-minimisations  :  2331
 total energy-change (2. order) : 0.2663048E+05  (-0.6568431E+03)
 number of electron     137.8890946 magnetization       1.1213095
 augmentation part       -7.7708942 magnetization      -9.8029950

 Broyden mixing:
  rms(total) = 0.77698E+01    rms(broyden)= 0.77698E+01
  rms(prec ) = 0.78081E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2142
  1.1102  0.8740  0.5994  0.5994  0.6389  0.6389  0.6775  0.6775  0.7293  0.5435
  0.4658  0.4658  0.3286  0.2142  0.2142  0.1601  0.0640  0.0640  0.0542  0.0542
  0.0531  0.0392  0.0334  0.0201  0.0201  0.0121  0.0121  0.0100  0.0088  0.0088
  0.0080  0.0080  0.0025  0.0025  0.0018  0.0018  0.0021  0.0013  0.0013  0.0011
  0.0011  0.0001  0.0000  0.0004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12462.44681434
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -255.69127541
  PAW double counting   =     13402.04932033   -12843.26056010
  entropy T*S    EENTRO =         0.00353665
  eigenvalues    EBANDS =     -2473.26209830
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1890.70170171 eV

  energy without entropy =    -1890.70523836  energy(sigma->0) =    -1890.70288059


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




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



 eigenvalue-minimisations  :  2331
 total energy-change (2. order) :-0.3692580E+05  (-0.5787543E+03)
 number of electron     137.5498899 magnetization       1.0597773
 augmentation part       -7.6001264 magnetization      -9.7778443

 Broyden mixing:
  rms(total) = 0.31824E+02    rms(broyden)= 0.31824E+02
  rms(prec ) = 0.31835E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2037
  0.9440  0.9440  0.9177  0.9177  0.6803  0.6803  0.5980  0.5980  0.4128  0.4128
  0.2615  0.2615  0.0992  0.0607  0.0607  0.0484  0.0458  0.0458  0.0252  0.0188
  0.0188  0.0163  0.0163  0.0129  0.0082  0.0082  0.0070  0.0056  0.0056  0.0043
  0.0036  0.0036  0.0011  0.0006  0.0012  0.0011  0.0011  0.0000  0.0003  0.0003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12460.59961407
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -254.87826226
  PAW double counting   =     13478.49786128   -12919.64318405
  entropy T*S    EENTRO =        -0.00016802
  eigenvalues    EBANDS =    -39401.78838015
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =    -38816.50555780 eV

  energy without entropy =   -38816.50538978  energy(sigma->0) =   -38816.50550179


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




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



 eigenvalue-minimisations  :  2241
 total energy-change (2. order) :-0.3753316E+06  (-0.1641819E+06)
 number of electron     141.5233865 magnetization       1.0699180
 augmentation part       -7.4685263 magnetization     -19.8603409

 Broyden mixing:
  rms(total) = 0.28566E+02    rms(broyden)= 0.28566E+02
  rms(prec ) = 0.28579E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1992
  0.9484  0.9484  0.9175  0.9175  0.6803  0.6803  0.5978  0.5978  0.4211  0.4005
  0.2590  0.2590  0.1024  0.0587  0.0587  0.0488  0.0364  0.0364  0.0229  0.0229
  0.0200  0.0200  0.0195  0.0195  0.0126  0.0093  0.0093  0.0084  0.0084  0.0070
  0.0027  0.0027  0.0027  0.0027  0.0012  0.0013  0.0012  0.0012  0.0002  0.0000
  0.0004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12458.85566591
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -255.45813163
  PAW double counting   =     13500.77030277   -12941.91785845
  entropy T*S    EENTRO =        -0.01382319
  eigenvalues    EBANDS =   -414734.49562681
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =   -414148.06461376 eV

  energy without entropy =  -414148.05079057  energy(sigma->0) =  -414148.06000603


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




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



 eigenvalue-minimisations  :  2418
 total energy-change (2. order) : 0.4070673E+06  (-0.1204833E+04)
 number of electron     137.7348867 magnetization       1.1248281
 augmentation part       -7.6436884 magnetization     -12.6672386

 Broyden mixing:
  rms(total) = 0.15692E+02    rms(broyden)= 0.15692E+02
  rms(prec ) = 0.15713E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1954
  0.9489  0.9489  0.9171  0.9171  0.6810  0.6810  0.5977  0.5977  0.4255  0.3943
  0.2594  0.2594  0.1027  0.0701  0.0652  0.0652  0.0461  0.0461  0.0243  0.0243
  0.0164  0.0164  0.0132  0.0123  0.0123  0.0116  0.0116  0.0082  0.0082  0.0069
  0.0032  0.0032  0.0032  0.0032  0.0011  0.0013  0.0013  0.0011  0.0011  0.0004
  0.0004  0.0001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12458.89200330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -249.10318101
  PAW double counting   =     13494.81123324   -12935.96158108
  entropy T*S    EENTRO =        -0.00587095
  eigenvalues    EBANDS =     -7673.51775126
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -7080.76296491 eV

  energy without entropy =    -7080.75709395  energy(sigma->0) =    -7080.76100792


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




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



 eigenvalue-minimisations  :  2202
 total energy-change (2. order) :-0.2003592E+06  (-0.3267161E+05)
 number of electron     137.4174382 magnetization       1.1154705
 augmentation part       -7.6997265 magnetization     -18.6031689

 Broyden mixing:
  rms(total) = 0.17592E+02    rms(broyden)= 0.17592E+02
  rms(prec ) = 0.17650E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1917
  0.9473  0.9473  0.9169  0.9169  0.6806  0.6806  0.5975  0.5975  0.4258  0.3947
  0.2580  0.2580  0.1038  0.0758  0.0625  0.0625  0.0554  0.0554  0.0283  0.0283
  0.0205  0.0205  0.0133  0.0133  0.0110  0.0110  0.0089  0.0089  0.0087  0.0064
  0.0064  0.0041  0.0037  0.0037  0.0032  0.0032  0.0012  0.0011  0.0011  0.0007
  0.0003  0.0004  0.0000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12459.52238631
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -255.17487868
  PAW double counting   =     13529.31578135   -12970.48346249
  entropy T*S    EENTRO =        -0.02911559
  eigenvalues    EBANDS =   -208026.00557057
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =   -207439.99344282 eV

  energy without entropy =  -207439.96432723  energy(sigma->0) =  -207439.98373762


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




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



 eigenvalue-minimisations  :  2514
 total energy-change (2. order) :-0.2813693E+06  (-0.1755824E+06)
 number of electron     138.0012599 magnetization       1.1363584
 augmentation part       -7.8657435 magnetization     -31.6933827

 Broyden mixing:
  rms(total) = 0.11429E+03    rms(broyden)= 0.11429E+03
  rms(prec ) = 0.11432E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1875
  0.9484  0.9484  0.9174  0.9174  0.6806  0.6806  0.5975  0.5975  0.4267  0.3920
  0.2593  0.2593  0.1018  0.0775  0.0615  0.0615  0.0580  0.0580  0.0272  0.0272
  0.0213  0.0213  0.0170  0.0137  0.0107  0.0107  0.0089  0.0089  0.0067  0.0061
  0.0054  0.0040  0.0039  0.0039  0.0031  0.0031  0.0012  0.0011  0.0011  0.0008
  0.0005  0.0005  0.0004  0.0000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12459.38452489
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -255.65461951
  PAW double counting   =     13523.06392356   -12964.22861248
  entropy T*S    EENTRO =        -0.00192060
  eigenvalues    EBANDS =   -489395.03169500
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =   -488809.33125947 eV

  energy without entropy =  -488809.32933886  energy(sigma->0) =  -488809.33061926


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




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



 eigenvalue-minimisations  :  2214
 total energy-change (2. order) :-0.5164702E+06  (-0.8386936E+06)
 number of electron     138.8650753 magnetization       1.2174606
 augmentation part       -7.3760580 magnetization     -23.9863241

 Broyden mixing:
  rms(total) = 0.55691E+02    rms(broyden)= 0.55691E+02
  rms(prec ) = 0.55768E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1269
  0.8037  0.8037  0.7201  0.7201  0.5696  0.4255  0.1784  0.1681  0.1681  0.0770
  0.0641  0.0641  0.0335  0.0335  0.0310  0.0310  0.0282  0.0282  0.0207  0.0148
  0.0148  0.0104  0.0102  0.0102  0.0086  0.0086  0.0049  0.0041  0.0041  0.0043
  0.0014  0.0014  0.0018  0.0018  0.0011  0.0011  0.0011  0.0007  0.0002  0.0002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12459.35639947
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -254.74756763
  PAW double counting   =     13547.87675392   -12989.03564317
  entropy T*S    EENTRO =         0.00423863
  eigenvalues    EBANDS =  -1005866.17412758
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =  -1005279.52655584 eV

  energy without entropy = -1005279.53079447  energy(sigma->0) = -1005279.52796872


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




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



 eigenvalue-minimisations  :  2595
 total energy-change (2. order) :-0.2153875E+08  (-0.2437515E+07)
 number of electron     135.1381212 magnetization       1.1696626
 augmentation part       -7.1610886 magnetization     -37.2771317

 Broyden mixing:
  rms(total) = 0.18153E+03    rms(broyden)= 0.18153E+03
  rms(prec ) = 0.18160E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1241
  0.8039  0.8039  0.7213  0.7213  0.5697  0.4263  0.1798  0.1666  0.1666  0.0759
  0.0642  0.0642  0.0357  0.0357  0.0307  0.0307  0.0293  0.0293  0.0206  0.0148
  0.0148  0.0101  0.0101  0.0099  0.0099  0.0101  0.0051  0.0037  0.0037  0.0044
  0.0020  0.0020  0.0018  0.0018  0.0007  0.0015  0.0015  0.0003  0.0003  0.0011
  0.0008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12459.54032760
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -253.40599936
  PAW double counting   =     13555.62732614   -12996.79850271
  entropy T*S    EENTRO =         0.00629539
  eigenvalues    EBANDS = -22544613.50520842
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  = -22544025.71022708 eV

  energy without entropy =-22544025.71652248  energy(sigma->0) =-22544025.71232555


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




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



 eigenvalue-minimisations  :  2325
 total energy-change (2. order) : 0.2174061E+08  (-0.7738497E+06)
 number of electron     142.0470139 magnetization       1.3183963
 augmentation part       -7.8679982 magnetization     -20.3535724

 Broyden mixing:
  rms(total) = 0.72302E+02    rms(broyden)= 0.72302E+02
  rms(prec ) = 0.72345E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1215
  0.8045  0.8045  0.7209  0.7209  0.5695  0.4275  0.1812  0.1675  0.1675  0.0790
  0.0634  0.0634  0.0359  0.0359  0.0340  0.0340  0.0286  0.0286  0.0201  0.0159
  0.0159  0.0099  0.0099  0.0099  0.0094  0.0094  0.0057  0.0037  0.0037  0.0046
  0.0022  0.0022  0.0020  0.0020  0.0019  0.0019  0.0011  0.0011  0.0013  0.0010
  0.0002  0.0002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12459.66906788
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -258.69209568
  PAW double counting   =     13535.33385250   -12976.49661559
  entropy T*S    EENTRO =        -0.01315547
  eigenvalues    EBANDS =   -804001.52884221
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =   -803419.15973487 eV

  energy without entropy =  -803419.14657940  energy(sigma->0) =  -803419.15534971


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




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



 eigenvalue-minimisations  :  2463
 total energy-change (2. order) :-0.1973931E+07  (-0.1679089E+07)
 number of electron     136.7691315 magnetization       1.3226280
 augmentation part       -7.4134490 magnetization     -29.3889118

 Broyden mixing:
  rms(total) = 0.15070E+03    rms(broyden)= 0.15070E+03
  rms(prec ) = 0.15075E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1191
  0.8051  0.8051  0.7206  0.7206  0.5709  0.4202  0.1863  0.1656  0.1656  0.0815
  0.0664  0.0664  0.0438  0.0438  0.0219  0.0219  0.0219  0.0205  0.0205  0.0203
  0.0203  0.0167  0.0167  0.0111  0.0104  0.0104  0.0070  0.0070  0.0059  0.0059
  0.0050  0.0029  0.0023  0.0023  0.0020  0.0020  0.0013  0.0013  0.0012  0.0002
  0.0002  0.0005  0.0005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12458.50878403
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -248.20166149
  PAW double counting   =     13597.69204999   -13038.87944183
  entropy T*S    EENTRO =        -0.00984736
  eigenvalues    EBANDS =  -2777944.25552567
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =  -2777350.25702093 eV

  energy without entropy = -2777350.24717357  energy(sigma->0) = -2777350.25373848


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




----------------------------------------- Iteration    1(  94)  ---------------------------------------



 eigenvalue-minimisations  :  2241
 total energy-change (2. order) : 0.1478739E+07  (-0.9655314E+06)
 number of electron     135.2278050 magnetization       1.3786276
 augmentation part       -7.0567582 magnetization      -7.8104010

 Broyden mixing:
  rms(total) = 0.68695E+02    rms(broyden)= 0.68695E+02
  rms(prec ) = 0.68749E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1167
  0.8073  0.8073  0.7197  0.7197  0.5715  0.4194  0.1867  0.1656  0.1656  0.0792
  0.0678  0.0678  0.0430  0.0430  0.0265  0.0265  0.0230  0.0230  0.0201  0.0201
  0.0183  0.0183  0.0162  0.0110  0.0102  0.0102  0.0073  0.0057  0.0057  0.0061
  0.0048  0.0038  0.0023  0.0023  0.0021  0.0021  0.0008  0.0008  0.0014  0.0014
  0.0010  0.0009  0.0001  0.0003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12458.20365045
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -256.53536216
  PAW double counting   =     13603.29170396   -13044.48241660
  entropy T*S    EENTRO =         0.01552382
  eigenvalues    EBANDS =  -1299197.72197537
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =  -1298611.72998734 eV

  energy without entropy = -1298611.74551116  energy(sigma->0) = -1298611.73516194


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




----------------------------------------- Iteration    1(  95)  ---------------------------------------



 eigenvalue-minimisations  :  2433
 total energy-change (2. order) : 0.1233844E+06  (-0.6986480E+06)
 number of electron     133.6761789 magnetization       1.2927206
 augmentation part       -6.8594335 magnetization     -22.7313744

 Broyden mixing:
  rms(total) = 0.10379E+03    rms(broyden)= 0.10379E+03
  rms(prec ) = 0.10387E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0768
  0.8535  0.8535  0.3987  0.2501  0.1335  0.0620  0.0620  0.0619  0.0558  0.0558
  0.0402  0.0402  0.0228  0.0228  0.0179  0.0179  0.0182  0.0111  0.0111  0.0108
  0.0092  0.0092  0.0089  0.0089  0.0065  0.0045  0.0048  0.0026  0.0026  0.0016
  0.0016  0.0015  0.0015  0.0021  0.0021  0.0001  0.0003  0.0012  0.0012  0.0010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12458.37385079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -258.44004102
  PAW double counting   =     13782.76886966   -13223.95246768
  entropy T*S    EENTRO =         0.01929239
  eigenvalues    EBANDS =  -1175811.30229138
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =  -1175227.37429935 eV

  energy without entropy = -1175227.39359174  energy(sigma->0) = -1175227.38073015


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




----------------------------------------- Iteration    1(  96)  ---------------------------------------



 eigenvalue-minimisations  :  2856
 total energy-change (2. order) :-0.2319126E+07  (-0.1638713E+07)
 number of electron     136.4642781 magnetization       1.3025835
 augmentation part       -7.2493067 magnetization     -19.7835180

 Broyden mixing:
  rms(total) = 0.10763E+03    rms(broyden)= 0.10762E+03
  rms(prec ) = 0.10770E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0754
  0.8599  0.8599  0.3986  0.2510  0.1355  0.0665  0.0620  0.0620  0.0534  0.0534
  0.0400  0.0400  0.0223  0.0223  0.0191  0.0183  0.0183  0.0131  0.0131  0.0101
  0.0089  0.0089  0.0074  0.0074  0.0063  0.0063  0.0050  0.0029  0.0029  0.0026
  0.0026  0.0015  0.0015  0.0012  0.0012  0.0011  0.0011  0.0013  0.0001  0.0003
  0.0004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12456.76185643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -260.49189825
  PAW double counting   =     13661.24025552   -13102.43558010
  entropy T*S    EENTRO =        -0.00041466
  eigenvalues    EBANDS =  -3494936.54132653
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =  -3494353.08463099 eV

  energy without entropy = -3494353.08421633  energy(sigma->0) = -3494353.08449277


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




----------------------------------------- Iteration    1(  97)  ---------------------------------------



 eigenvalue-minimisations  :  2496
 total energy-change (2. order) :-0.1062647E+07  (-0.1942869E+07)
 number of electron     136.4324294 magnetization       1.3358960
 augmentation part       -6.6715946 magnetization     -25.9225252

 Broyden mixing:
  rms(total) = 0.10883E+03    rms(broyden)= 0.10883E+03
  rms(prec ) = 0.10892E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0739
  0.8626  0.8626  0.3986  0.2512  0.1353  0.0686  0.0655  0.0655  0.0518  0.0518
  0.0391  0.0391  0.0220  0.0220  0.0181  0.0181  0.0179  0.0135  0.0135  0.0092
  0.0092  0.0096  0.0096  0.0062  0.0062  0.0050  0.0050  0.0033  0.0033  0.0017
  0.0015  0.0017  0.0017  0.0020  0.0020  0.0022  0.0022  0.0001  0.0003  0.0011
  0.0011  0.0010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12456.70303873
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -253.17991393
  PAW double counting   =     13662.57046686   -13103.75612319
  entropy T*S    EENTRO =         0.01109615
  eigenvalues    EBANDS =  -4557590.66515693
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =  -4556999.81648032 eV

  energy without entropy = -4556999.82757646  energy(sigma->0) = -4556999.82017903


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




----------------------------------------- Iteration    1(  98)  ---------------------------------------



 eigenvalue-minimisations  :  2460
 total energy-change (2. order) : 0.3366822E+07  (-0.1088701E+07)
 number of electron     137.9701752 magnetization       1.3240713
 augmentation part       -7.1742469 magnetization     -22.1025224

 Broyden mixing:
  rms(total) = 0.11704E+03    rms(broyden)= 0.11704E+03
  rms(prec ) = 0.11710E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0725
  0.8643  0.8643  0.3987  0.2501  0.1350  0.0679  0.0657  0.0657  0.0527  0.0527
  0.0391  0.0391  0.0222  0.0222  0.0189  0.0183  0.0183  0.0134  0.0134  0.0090
  0.0090  0.0093  0.0084  0.0084  0.0062  0.0062  0.0058  0.0058  0.0048  0.0025
  0.0025  0.0025  0.0021  0.0021  0.0017  0.0017  0.0015  0.0015  0.0011  0.0011
  0.0001  0.0003  0.0010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12457.06346997
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -256.53332208
  PAW double counting   =     13638.54731682   -13079.86232595
  entropy T*S    EENTRO =        -0.00274157
  eigenvalues    EBANDS =  -1190764.74120476
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =  -1190177.74955805 eV

  energy without entropy = -1190177.74681648  energy(sigma->0) = -1190177.74864419


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




----------------------------------------- Iteration    1(  99)  ---------------------------------------



 eigenvalue-minimisations  :  2568
 total energy-change (2. order) :-0.2658725E+07  (-0.8833606E+06)
 number of electron     136.0239874 magnetization       1.3143999
 augmentation part       -6.4761272 magnetization     -34.9427261

 Broyden mixing:
  rms(total) = 0.14462E+03    rms(broyden)= 0.14462E+03
  rms(prec ) = 0.14472E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0710
  0.8651  0.8651  0.3995  0.2504  0.1347  0.0769  0.0647  0.0647  0.0492  0.0492
  0.0401  0.0401  0.0216  0.0216  0.0183  0.0183  0.0179  0.0137  0.0137  0.0109
  0.0092  0.0092  0.0082  0.0082  0.0062  0.0062  0.0053  0.0053  0.0047  0.0026
  0.0026  0.0026  0.0023  0.0023  0.0019  0.0019  0.0021  0.0018  0.0011  0.0011
  0.0001  0.0007  0.0003  0.0005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12456.95206099
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -254.57435861
  PAW double counting   =     13632.11844011   -13073.45136221
  entropy T*S    EENTRO =        -0.00921876
  eigenvalues    EBANDS =  -3849491.46714372
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =  -3848902.42951472 eV

  energy without entropy = -3848902.42029596  energy(sigma->0) = -3848902.42644180


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




----------------------------------------- Iteration    1( 100)  ---------------------------------------



 eigenvalue-minimisations  :  2475
 total energy-change (2. order) : 0.3045484E+07  (-0.7507986E+06)
 number of electron     137.4426459 magnetization       0.9427147
 augmentation part       -6.8994351 magnetization     -35.2991449

 Broyden mixing:
  rms(total) = 0.14679E+03    rms(broyden)= 0.14679E+03
  rms(prec ) = 0.14687E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0357
  0.4105  0.4105  0.0730  0.0730  0.0632  0.0632  0.0435  0.0435  0.0260  0.0260
  0.0201  0.0214  0.0153  0.0153  0.0148  0.0131  0.0108  0.0094  0.0094  0.0081
  0.0081  0.0069  0.0040  0.0040  0.0036  0.0036  0.0048  0.0026  0.0026  0.0033
  0.0029  0.0029  0.0014  0.0014  0.0005  0.0012  0.0008  0.0008  0.0001  0.0008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12457.43096816
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -257.47926948
  PAW double counting   =     13650.68340137   -13091.99705720
  entropy T*S    EENTRO =        -0.01707504
  eigenvalues    EBANDS =   -804004.52700126
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =   -803418.86178032 eV

  energy without entropy =  -803418.84470528  energy(sigma->0) =  -803418.85608864


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




----------------------------------------- Iteration    1( 101)  ---------------------------------------



 eigenvalue-minimisations  :  2544
 total energy-change (2. order) :-0.7544649E+06  (-0.1375843E+07)
 number of electron     137.2917752 magnetization       0.9611737
 augmentation part       -6.8094940 magnetization     -40.9794275

 Broyden mixing:
  rms(total) = 0.18239E+03    rms(broyden)= 0.18239E+03
  rms(prec ) = 0.18248E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0347
  0.4096  0.4096  0.0668  0.0668  0.0683  0.0683  0.0416  0.0416  0.0272  0.0272
  0.0209  0.0190  0.0166  0.0166  0.0142  0.0115  0.0112  0.0080  0.0080  0.0067
  0.0067  0.0065  0.0061  0.0061  0.0053  0.0043  0.0043  0.0034  0.0034  0.0025
  0.0025  0.0023  0.0015  0.0015  0.0023  0.0023  0.0008  0.0008  0.0006  0.0014
  0.0001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12460.44582026
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -255.55685972
  PAW double counting   =     13275.25882908   -12716.36496050
  entropy T*S    EENTRO =         0.01104800
  eigenvalues    EBANDS =  -1558468.61299510
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =  -1557883.80456904 eV

  energy without entropy = -1557883.81561703  energy(sigma->0) = -1557883.80825170


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




----------------------------------------- Iteration    1( 102)  ---------------------------------------



 eigenvalue-minimisations  :  2541
 total energy-change (2. order) : 0.1360303E+06  (-0.1158320E+07)
 number of electron     136.4404367 magnetization       0.9708883
 augmentation part       -6.3591295 magnetization     -35.4269513

 Broyden mixing:
  rms(total) = 0.17257E+03    rms(broyden)= 0.17257E+03
  rms(prec ) = 0.17266E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0341
  0.4081  0.4081  0.0755  0.0755  0.0639  0.0639  0.0329  0.0315  0.0315  0.0265
  0.0265  0.0191  0.0168  0.0143  0.0121  0.0121  0.0117  0.0117  0.0116  0.0084
  0.0084  0.0068  0.0068  0.0054  0.0054  0.0039  0.0039  0.0039  0.0039  0.0038
  0.0038  0.0022  0.0022  0.0018  0.0018  0.0013  0.0013  0.0015  0.0008  0.0008
  0.0003  0.0003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12460.77909567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -255.77667077
  PAW double counting   =     13300.45421657   -12741.72238621
  entropy T*S    EENTRO =         0.00646822
  eigenvalues    EBANDS =  -1422437.60182864
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =  -1421853.51310703 eV

  energy without entropy = -1421853.51957525  energy(sigma->0) = -1421853.51526310


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




----------------------------------------- Iteration    1( 103)  ---------------------------------------



 eigenvalue-minimisations  :  2556
 total energy-change (2. order) : 0.4366415E+06  (-0.7709896E+06)
 number of electron     136.8610660 magnetization       1.0775356
 augmentation part       -6.3978565 magnetization     -37.2030307

 Broyden mixing:
  rms(total) = 0.19660E+03    rms(broyden)= 0.19660E+03
  rms(prec ) = 0.19670E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0331
  0.4070  0.4070  0.0688  0.0688  0.0602  0.0602  0.0349  0.0349  0.0329  0.0269
  0.0269  0.0211  0.0180  0.0139  0.0128  0.0128  0.0121  0.0121  0.0113  0.0093
  0.0093  0.0061  0.0061  0.0067  0.0051  0.0038  0.0038  0.0038  0.0034  0.0034
  0.0026  0.0026  0.0023  0.0023  0.0022  0.0022  0.0015  0.0015  0.0014  0.0007
  0.0007  0.0001  0.0008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12460.80956612
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -256.96924774
  PAW double counting   =     13309.45723378   -12750.74937024
  entropy T*S    EENTRO =        -0.00508797
  eigenvalues    EBANDS =   -985794.79395441
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =   -985211.96380322 eV

  energy without entropy =  -985211.95871526  energy(sigma->0) =  -985211.96210724


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




----------------------------------------- Iteration    1( 104)  ---------------------------------------



 eigenvalue-minimisations  :  2532
 total energy-change (2. order) : 0.1091556E+06  (-0.5852768E+06)
 number of electron     136.3986154 magnetization       1.1728339
 augmentation part       -6.3197648 magnetization     -36.9633087

 Broyden mixing:
  rms(total) = 0.21334E+03    rms(broyden)= 0.21334E+03
  rms(prec ) = 0.21343E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0326
  0.4074  0.4074  0.0674  0.0674  0.0647  0.0647  0.0329  0.0301  0.0301  0.0286
  0.0286  0.0208  0.0181  0.0125  0.0125  0.0141  0.0121  0.0121  0.0113  0.0096
  0.0096  0.0065  0.0065  0.0065  0.0067  0.0047  0.0047  0.0044  0.0034  0.0034
  0.0027  0.0025  0.0025  0.0023  0.0023  0.0019  0.0019  0.0020  0.0020  0.0014
  0.0001  0.0008  0.0007  0.0007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        24.76344702
  Ewald energy   TEWEN  =      8961.81840177
  -Hartree energ DENC   =    -12460.32612950
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -256.40140550
  PAW double counting   =     13384.82153732   -12826.05861015
  entropy T*S    EENTRO =        -0.00529164
  eigenvalues    EBANDS =   -876640.27815314
  atomic energy  EATOM  =      3755.32434067
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =   -876056.34186315 eV

  energy without entropy =  -876056.33657151  energy(sigma->0) =  -876056.34009927


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




----------------------------------------- Iteration    1( 105)  ---------------------------------------


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|                                                                             |
|     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 = 11 2 12                |
|                                                                             |
|       ---->  I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <----       |
|                                                                             |
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