 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 26 2024 21:30:50) complex          
  
 executed on             LinuxIFC date 2026.05.29  18:25:23
 running on   16 total cores
 distrk:  each k-point on   16 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   4 cores,    4 groups


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


 INCAR:
 POTCAR:    PAW_PBE I 08Apr2002                   
 POTCAR:    PAW_PBE Hf_pv 06Sep2000               
 POTCAR:    PAW_PBE I 08Apr2002                   
   SHA256 =  e40f3f59b681c1fc3e3091736183c4589116986673d2b852a5012aec72758799 I/
   COPYR  = (c) Copyright 08Apr2002 Georg Kresse                                
   COPYR  = This file is part of the software VASP. Any use, copying, and all ot
   COPYR  = If you do not have a valid VASP license, you may not use, copy or di
   VRHFIN =I : s2p5                                                             
   LEXCH  = PE                                                                  
   EATOM  =   315.8678 eV,   23.2156 Ry                                         
                                                                                
   TITEL  = PAW_PBE I 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.200    partial core radius                                     
   POMASS =  126.904; ZVAL   =    7.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.810; RWIGS  =    1.487    wigner-seitz radius (au A)           
   ENMAX  =  175.647; ENMIN  =  131.735 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  370.139                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.359    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.392    radius for radial grids                                 
   RDEPT  =    2.170    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
   13 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50    -32976.3739   2.0000                                         
     2  0  0.50     -5094.5933   2.0000                                         
     2  1  1.50     -4572.0131   6.0000                                         
     3  0  0.50     -1028.2813   2.0000                                         
     3  1  1.50      -859.0250   6.0000                                         
     3  2  2.50      -605.7620  10.0000                                         
     4  0  0.50      -180.5540   2.0000                                         
     4  1  1.50      -127.5306   6.0000                                         
     4  2  2.50       -50.2720  10.0000                                         
     5  0  0.50       -17.4058   2.0000                                         
     5  1  0.50        -7.0851   5.0000                                         
     5  2  1.50        -7.0750   0.0000                                         
     4  3  2.50        -7.0750   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -17.4058016     23  2.300                                             
     0    -18.7663842     23  2.300                                             
     1     -7.0850686     23  2.300                                             
     1     -4.2150896     23  2.300                                             
     2     -7.0750295     23  2.300                                             
     3     -1.3605826     23  2.300                                             
  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
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           5
   number of lm-projection operators is LMMAX =          13
 
 POTCAR:    PAW_PBE Hf_pv 06Sep2000               
   SHA256 =  326372999ee61732e8151b0274b0330bf639aff42dca34b327393d3d5ff5d3de Hf
   COPYR  = (c) Copyright 06Sep2000 Georg Kresse                                
   COPYR  = This file is part of the software VASP. Any use, copying, and all ot
   COPYR  = If you do not have a valid VASP license, you may not use, copy or di
   VRHFIN =Hf: 5p6s5d                                                           
   LEXCH  = PE                                                                  
   EATOM  =   860.9206 eV,   63.2759 Ry                                         
                                                                                
   TITEL  = PAW_PBE Hf_pv 06Sep2000                                             
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.500    partial core radius                                     
   POMASS =  178.490; ZVAL   =   10.000    mass and valenz                      
   RCORE  =    2.600    outmost cutoff radius                                   
   RWIGS  =    3.050; RWIGS  =    1.614    wigner-seitz radius (au A)           
   ENMAX  =  220.334; ENMIN  =  165.250 eV                                      
   RCLOC  =    2.212    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  380.878                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.665    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.681    radius for radial grids                                 
   RDEPT  =    2.139    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
   15 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50    -65259.4397   2.0000                                         
     2  0  0.50    -11157.9884   2.0000                                         
     2  1  1.50     -9795.2114   6.0000                                         
     3  0  0.50     -2541.4060   2.0000                                         
     3  1  1.50     -2134.4772   6.0000                                         
     3  2  2.50     -1653.5420  10.0000                                         
     4  0  0.50      -510.9577   2.0000                                         
     4  1  1.50      -377.5024   6.0000                                         
     4  2  2.50      -205.2086  10.0000                                         
     4  3  3.50       -15.4906  14.0000                                         
     5  0  0.50       -65.6020   2.0000                                         
     5  1  1.50       -34.2798   6.0000                                         
     5  2  2.50        -1.9877   3.0000                                         
     6  0  0.50        -4.7357   1.0000                                         
     5  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     1    -34.2797769     23  2.500                                             
     1    -35.6403595     23  2.500                                             
     2     -1.9876655     23  2.500                                             
     2      0.0744675     23  2.500                                             
     0     -4.7356889     23  2.600                                             
     0      3.2364748     23  2.600                                             
  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=           1  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=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 16.25
 optimisation between [QCUT,QGAM] = [ 10.24, 20.48] = [ 29.35,117.42] Ry 
 Optimized for a Real-space Cutoff    1.46 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      9    10.239   194.483    0.63E-04    0.78E-04    0.84E-07
   0      9    10.239   190.334    0.62E-04    0.76E-04    0.81E-07
   1      8    10.239   116.687    0.13E-03    0.88E-04    0.84E-07
   1      8    10.239    88.696    0.12E-03    0.87E-04    0.83E-07
   2      8    10.239     4.877    0.12E-04    0.56E-04    0.52E-07
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 14.36
 optimisation between [QCUT,QGAM] = [ 10.20, 20.39] = [ 29.12,116.47] Ry 
 Optimized for a Real-space Cutoff    1.65 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   1     10    10.197    53.935    0.49E-04    0.11E-03    0.17E-06
   1     10    10.197    55.378    0.50E-04    0.11E-03    0.18E-06
   2      9    10.197    48.043    0.66E-04    0.38E-03    0.59E-06
   2      9    10.197    39.488    0.64E-04    0.36E-03    0.56E-06
   0     10    10.197   121.653    0.39E-04    0.42E-04    0.18E-06
   0     10    10.197    66.520    0.36E-04    0.38E-04    0.17E-06
  PAW_PBE I 08Apr2002                   :
 energy of atom  1       EATOM= -315.8678
 kinetic energy error for atom=    0.0013 (will be added to EATOM!!)
  PAW_PBE Hf_pv 06Sep2000               :
 energy of atom  2       EATOM= -860.9206
 kinetic energy error for atom=    0.0038 (will be added to EATOM!!)
 
 
 POSCAR: HfI2_from_ZrBr2_ClE_scf_eq              
  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  0.000  0.000  0.062-   2 2.74   2 2.74   2 2.74
   2  0.667  0.333  0.085-   3 2.74   3 2.74   3 2.74   1 2.74   1 2.74   1 2.74
   3  0.000  0.000  0.107-   2 2.74   2 2.74   2 2.74
   4  0.667  0.333  0.146-   5 2.74   5 2.74   5 2.74
   5  0.333  0.667  0.168-   4 2.74   4 2.74   4 2.74   6 2.74   6 2.74   6 2.74
   6  0.667  0.333  0.191-   5 2.74   5 2.74   5 2.74
   7  0.333  0.667  0.230-   8 2.74   8 2.74   8 2.74
   8  0.000  0.000  0.253-   9 2.74   9 2.74   9 2.74   7 2.74   7 2.74   7 2.74
   9  0.333  0.667  0.275-   8 2.74   8 2.74   8 2.74
  10  0.000  0.000  0.318-  11 2.74  11 2.74  11 2.74
  11  0.667  0.333  0.340-  12 2.74  12 2.74  12 2.74  10 2.74  10 2.74  10 2.74
  12  0.000  0.000  0.362-  11 2.74  11 2.74  11 2.74
  13  0.667  0.333  0.402-  14 2.74  14 2.74  14 2.74  15 3.65
  14  0.333  0.667  0.424-  15 2.74  15 2.74  15 2.74  13 2.74  13 2.74  13 2.74
  15  0.667  0.333  0.446-  14 2.74  14 2.74  14 2.74  13 3.65  16 3.84  16 3.84  16 3.84
  16  0.333  0.667  0.486-  17 2.74  17 2.74  17 2.74  18 3.66  15 3.84  15 3.84  15 3.84
  17  0.000  0.000  0.508-  16 2.74  16 2.74  16 2.74  18 2.74  18 2.74  18 2.74
  18  0.333  0.667  0.530-  17 2.74  17 2.74  17 2.74  16 3.66
 
  LATTYP: Found a hexagonal cell.
 ALAT       =     3.5392721286
 C/A-ratio  =    23.2215307958
  
  Lattice vectors:
  
 A1 = (   3.5392721286,  -0.0000000000,   0.0000000000)
 A2 = (  -1.7696360642,   3.0650995742,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  82.1873167286)


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 
 hexagonal supercell.


 Subroutine GETGRP returns: Found  6 space group operations
 (whereof  6 operations were pure point group operations)
 out of a pool of 24 trial point group operations.


The static configuration has the point symmetry C_3v.


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 
 hexagonal supercell.


 Subroutine GETGRP returns: Found  6 space group operations
 (whereof  6 operations were pure point group operations)
 out of a pool of 24 trial point group operations.


The dynamic configuration has the point symmetry C_3v.


 Subroutine INISYM returns: Found  6 space group operations
 (whereof  6 operations are pure point group operations),
 and found     1 'primitive' translations

 
 
 KPOINTS: K-Spacing Value to Generate K-Mesh: 0.02

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2     1.000000   120.000000     0.000000    -0.000000    -1.000000     0.000000     0.000000     0.000000
    3     1.000000   120.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
    4    -1.000000   180.000000    -1.000000     0.000000    -0.000000     0.000000     0.000000     0.000000
    5    -1.000000   180.000000    -0.500000     0.866025    -0.000000     0.000000     0.000000     0.000000
    6    -1.000000   180.000000     0.500000     0.866025    -0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     37 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.055556  0.000000 -0.000000      6.000000
  0.111111  0.000000 -0.000000      6.000000
  0.166667  0.000000 -0.000000      6.000000
  0.222222  0.000000 -0.000000      6.000000
  0.277778 -0.000000 -0.000000      6.000000
  0.333333 -0.000000 -0.000000      6.000000
  0.388889 -0.000000 -0.000000      6.000000
  0.444444  0.000000 -0.000000      6.000000
  0.500000  0.000000 -0.000000      3.000000
  0.055556  0.055556 -0.000000      6.000000
  0.111111  0.055556 -0.000000     12.000000
  0.166667  0.055556 -0.000000     12.000000
  0.222222  0.055556 -0.000000     12.000000
  0.277778  0.055556 -0.000000     12.000000
  0.333333  0.055556 -0.000000     12.000000
  0.388889  0.055556 -0.000000     12.000000
  0.444444  0.055556 -0.000000     12.000000
  0.111111  0.111111 -0.000000      6.000000
  0.166667  0.111111 -0.000000     12.000000
  0.222222  0.111111  0.000000     12.000000
  0.277778  0.111111 -0.000000     12.000000
  0.333333  0.111111 -0.000000     12.000000
  0.388889  0.111111 -0.000000     12.000000
  0.444444  0.111111 -0.000000      6.000000
  0.166667  0.166667 -0.000000      6.000000
  0.222222  0.166667 -0.000000     12.000000
  0.277778  0.166667 -0.000000     12.000000
  0.333333  0.166667 -0.000000     12.000000
  0.388889  0.166667  0.000000     12.000000
  0.222222  0.222222 -0.000000      6.000000
  0.277778  0.222222 -0.000000     12.000000
  0.333333  0.222222 -0.000000     12.000000
  0.388889  0.222222 -0.000000      6.000000
  0.277778  0.277778  0.000000      6.000000
  0.333333  0.277778  0.000000     12.000000
  0.333333  0.333333 -0.000000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.015697  0.009063 -0.000000      6.000000
  0.031394  0.018125 -0.000000      6.000000
  0.047091  0.027188 -0.000000      6.000000
  0.062788  0.036250 -0.000000      6.000000
  0.078484  0.045313 -0.000000      6.000000
  0.094181  0.054376 -0.000000      6.000000
  0.109878  0.063438 -0.000000      6.000000
  0.125575  0.072501 -0.000000      6.000000
  0.141272  0.081563 -0.000000      3.000000
  0.015697  0.027188 -0.000000      6.000000
  0.031394  0.036250 -0.000000     12.000000
  0.047091  0.045313 -0.000000     12.000000
  0.062788  0.054376 -0.000000     12.000000
  0.078484  0.063438 -0.000000     12.000000
  0.094181  0.072501 -0.000000     12.000000
  0.109878  0.081563 -0.000000     12.000000
  0.125575  0.090626 -0.000000     12.000000
  0.031394  0.054376 -0.000000      6.000000
  0.047091  0.063438 -0.000000     12.000000
  0.062788  0.072501 -0.000000     12.000000
  0.078484  0.081563 -0.000000     12.000000
  0.094181  0.090626 -0.000000     12.000000
  0.109878  0.099689 -0.000000     12.000000
  0.125575  0.108751 -0.000000      6.000000
  0.047091  0.081563 -0.000000      6.000000
  0.062788  0.090626 -0.000000     12.000000
  0.078484  0.099689 -0.000000     12.000000
  0.094181  0.108751 -0.000000     12.000000
  0.109878  0.117814 -0.000000     12.000000
  0.062788  0.108751 -0.000000      6.000000
  0.078484  0.117814 -0.000000     12.000000
  0.094181  0.126876 -0.000000     12.000000
  0.109878  0.135939 -0.000000      6.000000
  0.078484  0.135939 -0.000000      6.000000
  0.094181  0.145002 -0.000000     12.000000
  0.094181  0.163127 -0.000000      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     37   k-points in BZ     NKDIM =     37   number of bands    NBANDS=     88
   number of dos      NEDOS =    301   number of ions     NIONS =     18
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = 311040
   max r-space proj   IRMAX =   6595   max aug-charges    IRDMAX=  20377
   dimension x,y,z NGX =    24 NGY =   24 NGZ =  540
   dimension x,y,z NGXF=    48 NGYF=   48 NGZF= 1080
   support grid    NGXF=    48 NGYF=   48 NGZF= 1080
   ions per type =              12   6
   NGX,Y,Z   is equivalent  to a cutoff of  11.27, 11.27, 10.92 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  22.55, 22.55, 21.85 a.u.

 SYSTEM =  SnS2                                    
 POSCAR =  HfI2_from_ZrBr2_ClE_scf_eq              

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      T    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  400.0 eV  29.40 Ry    5.42 a.u.   5.77  5.77134.03*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  380.9 eV  augmentation charge cutoff
   NELM   =    160;   NELMIN=  4; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-05   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     =    4 max onsite mixed and CHGCAR
   VOSKOWN=      1    Vosko Wilk Nusair interpolation
   ROPT   =   -0.00025  -0.00025
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      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 =****** mass=  -0.286E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS = 126.90178.49
  Ionic Valenz
   ZVAL   =   7.00 10.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00
   NELECT =     144.0000    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 =     0;   SIGMA  =   0.05  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     =   0.10;   BMIX     =  0.00
     AMIX_MAG =   0.40;   BMIX_MAG =  0.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX=  80

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.28E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      49.53       334.26
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.891541  1.684768 10.814522  0.794845
  Thomas-Fermi vector in A             =   2.013374
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =     11    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

 Exchange correlation treatment:
   GGA     =    PE    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      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


 ----------------------------------------------------------------------------- 
|                                                                             |
|           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   !!!           |
|                                                                             |
|      One of the lattice vectors is very long (>50 A), but AMIN is rather    |
|      large. This can spoil convergence since charge sloshing might occur    |
|      along the long lattice vector. If problems with convergence are        |
|      observed, try to decrease AMIN to a smaller values (e.g. 0.01).        |
|      Note: this warning only applies if the selfconsistency cycle is used.  |
|                                                                             |
 ----------------------------------------------------------------------------- 



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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.1000 and BMIX =      0.0001
 Hartree-type preconditioning will be used
 using additional bands           16
 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)
 Gauss-broadening in eV      SIGMA  =   0.05


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


  energy-cutoff  :      400.00
  volume of cell :      891.59
      direct lattice vectors                 reciprocal lattice vectors
     3.539272129 -0.000000000  0.000000000     0.282543971  0.163126837 -0.000000000
    -1.769636064  3.065099574  0.000000000     0.000000000  0.326253675 -0.000000000
     0.000000000  0.000000000 82.187316729     0.000000000  0.000000000  0.012167328

  length of vectors
     3.539272129  3.539272129 82.187316729     0.326253675  0.326253675  0.012167328


 
 k-points in units of 2pi/SCALE and weight: K-Spacing Value to Generate K-Mesh: 0.02
   0.00000000  0.00000000  0.00000000       0.003
   0.01569689  0.00906260 -0.00000000       0.019
   0.03139377  0.01812520 -0.00000000       0.019
   0.04709066  0.02718781 -0.00000000       0.019
   0.06278755  0.03625041 -0.00000000       0.019
   0.07848444  0.04531301 -0.00000000       0.019
   0.09418132  0.05437561 -0.00000000       0.019
   0.10987821  0.06343821 -0.00000000       0.019
   0.12557510  0.07250082 -0.00000000       0.019
   0.14127199  0.08156342 -0.00000000       0.009
   0.01569689  0.02718781 -0.00000000       0.019
   0.03139377  0.03625041 -0.00000000       0.037
   0.04709066  0.04531301 -0.00000000       0.037
   0.06278755  0.05437561 -0.00000000       0.037
   0.07848444  0.06343821 -0.00000000       0.037
   0.09418132  0.07250082 -0.00000000       0.037
   0.10987821  0.08156342 -0.00000000       0.037
   0.12557510  0.09062602 -0.00000000       0.037
   0.03139377  0.05437561 -0.00000000       0.019
   0.04709066  0.06343821 -0.00000000       0.037
   0.06278755  0.07250082 -0.00000000       0.037
   0.07848444  0.08156342 -0.00000000       0.037
   0.09418132  0.09062602 -0.00000000       0.037
   0.10987821  0.09968862 -0.00000000       0.037
   0.12557510  0.10875122 -0.00000000       0.019
   0.04709066  0.08156342 -0.00000000       0.019
   0.06278755  0.09062602 -0.00000000       0.037
   0.07848444  0.09968862 -0.00000000       0.037
   0.09418132  0.10875122 -0.00000000       0.037
   0.10987821  0.11781383 -0.00000000       0.037
   0.06278755  0.10875122 -0.00000000       0.019
   0.07848444  0.11781383 -0.00000000       0.037
   0.09418132  0.12687643 -0.00000000       0.037
   0.10987821  0.13593903 -0.00000000       0.019
   0.07848444  0.13593903 -0.00000000       0.019
   0.09418132  0.14500163 -0.00000000       0.037
   0.09418132  0.16312684 -0.00000000       0.006
 
 k-points in reciprocal lattice and weights: K-Spacing Value to Generate K-Mesh: 0.02
   0.00000000  0.00000000  0.00000000       0.003
   0.05555556  0.00000000 -0.00000000       0.019
   0.11111111  0.00000000 -0.00000000       0.019
   0.16666667  0.00000000 -0.00000000       0.019
   0.22222222  0.00000000 -0.00000000       0.019
   0.27777778 -0.00000000 -0.00000000       0.019
   0.33333333 -0.00000000 -0.00000000       0.019
   0.38888889 -0.00000000 -0.00000000       0.019
   0.44444444  0.00000000 -0.00000000       0.019
   0.50000000  0.00000000 -0.00000000       0.009
   0.05555556  0.05555556 -0.00000000       0.019
   0.11111111  0.05555556 -0.00000000       0.037
   0.16666667  0.05555556 -0.00000000       0.037
   0.22222222  0.05555556 -0.00000000       0.037
   0.27777778  0.05555556 -0.00000000       0.037
   0.33333333  0.05555556 -0.00000000       0.037
   0.38888889  0.05555556 -0.00000000       0.037
   0.44444444  0.05555556 -0.00000000       0.037
   0.11111111  0.11111111 -0.00000000       0.019
   0.16666667  0.11111111 -0.00000000       0.037
   0.22222222  0.11111111  0.00000000       0.037
   0.27777778  0.11111111 -0.00000000       0.037
   0.33333333  0.11111111 -0.00000000       0.037
   0.38888889  0.11111111 -0.00000000       0.037
   0.44444444  0.11111111 -0.00000000       0.019
   0.16666667  0.16666667 -0.00000000       0.019
   0.22222222  0.16666667 -0.00000000       0.037
   0.27777778  0.16666667 -0.00000000       0.037
   0.33333333  0.16666667 -0.00000000       0.037
   0.38888889  0.16666667  0.00000000       0.037
   0.22222222  0.22222222 -0.00000000       0.019
   0.27777778  0.22222222 -0.00000000       0.037
   0.33333333  0.22222222 -0.00000000       0.037
   0.38888889  0.22222222 -0.00000000       0.019
   0.27777778  0.27777778  0.00000000       0.019
   0.33333333  0.27777778  0.00000000       0.037
   0.33333333  0.33333333 -0.00000000       0.006
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.06239958
   0.66666667  0.33333333  0.08469734
   0.00000000  0.00000000  0.10691982
   0.66666667  0.33333333  0.14627310
   0.33333333  0.66666667  0.16849124
   0.66666667  0.33333333  0.19071290
   0.33333333  0.66666667  0.23036463
   0.00000000  0.00000000  0.25259535
   0.33333333  0.66666667  0.27482433
   0.00000000  0.00000000  0.31756767
   0.66666667  0.33333333  0.33979571
   0.00000000  0.00000000  0.36201795
   0.66666667  0.33333333  0.40169285
   0.33333333  0.66666667  0.42392276
   0.66666667  0.33333333  0.44614286
   0.33333333  0.66666667  0.48563272
   0.00000000  0.00000000  0.50786449
   0.33333333  0.66666667  0.53016121
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  5.12845392
   1.76963607  1.02169986  6.96104681
   0.00000000  0.00000000  8.78745298
   1.76963607  1.02169986 12.02179346
  -0.00000000  2.04339972 13.84784266
   1.76963607  1.02169986 15.67418174
  -0.00000000  2.04339972 18.93305092
   0.00000000  0.00000000 20.76013391
  -0.00000000  2.04339972 22.58707416
   0.00000000  0.00000000 26.10003486
   1.76963607  1.02169986 27.92689729
   0.00000000  0.00000000 29.75328377
   1.76963607  1.02169986 33.01405720
  -0.00000000  2.04339972 34.84107412
   1.76963607  1.02169986 36.66728488
  -0.00000000  2.04339972 39.91285025
   0.00000000  0.00000000 41.74001938
  -0.00000000  2.04339972 43.57252757
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   16037
 k-point  2 :   0.0556 0.0000-0.0000  plane waves:   16144
 k-point  3 :   0.1111 0.0000-0.0000  plane waves:   16170
 k-point  4 :   0.1667 0.0000-0.0000  plane waves:   16180
 k-point  5 :   0.2222 0.0000-0.0000  plane waves:   16170
 k-point  6 :   0.2778-0.0000-0.0000  plane waves:   16198
 k-point  7 :   0.3333-0.0000-0.0000  plane waves:   16258
 k-point  8 :   0.3889-0.0000-0.0000  plane waves:   16244
 k-point  9 :   0.4444 0.0000-0.0000  plane waves:   16242
 k-point 10 :   0.5000 0.0000-0.0000  plane waves:   16284
 k-point 11 :   0.0556 0.0556-0.0000  plane waves:   16137
 k-point 12 :   0.1111 0.0556-0.0000  plane waves:   16172
 k-point 13 :   0.1667 0.0556-0.0000  plane waves:   16164
 k-point 14 :   0.2222 0.0556-0.0000  plane waves:   16187
 k-point 15 :   0.2778 0.0556-0.0000  plane waves:   16217
 k-point 16 :   0.3333 0.0556-0.0000  plane waves:   16267
 k-point 17 :   0.3889 0.0556-0.0000  plane waves:   16254
 k-point 18 :   0.4444 0.0556-0.0000  plane waves:   16268
 k-point 19 :   0.1111 0.1111-0.0000  plane waves:   16117
 k-point 20 :   0.1667 0.1111-0.0000  plane waves:   16173
 k-point 21 :   0.2222 0.1111 0.0000  plane waves:   16162
 k-point 22 :   0.2778 0.1111-0.0000  plane waves:   16238
 k-point 23 :   0.3333 0.1111-0.0000  plane waves:   16269
 k-point 24 :   0.3889 0.1111-0.0000  plane waves:   16233
 k-point 25 :   0.4444 0.1111-0.0000  plane waves:   16240
 k-point 26 :   0.1667 0.1667-0.0000  plane waves:   16130
 k-point 27 :   0.2222 0.1667-0.0000  plane waves:   16191
 k-point 28 :   0.2778 0.1667-0.0000  plane waves:   16208
 k-point 29 :   0.3333 0.1667-0.0000  plane waves:   16228
 k-point 30 :   0.3889 0.1667 0.0000  plane waves:   16184
 k-point 31 :   0.2222 0.2222-0.0000  plane waves:   16156
 k-point 32 :   0.2778 0.2222-0.0000  plane waves:   16138
 k-point 33 :   0.3333 0.2222-0.0000  plane waves:   16165
 k-point 34 :   0.3889 0.2222-0.0000  plane waves:   16162
 k-point 35 :   0.2778 0.2778 0.0000  plane waves:   16150
 k-point 36 :   0.3333 0.2778 0.0000  plane waves:   16133
 k-point 37 :   0.3333 0.3333-0.0000  plane waves:   16116

 maximum and minimum number of plane-waves per node :      4096     3979

 maximum number of plane-waves:     16284
 maximum index in each direction: 
   IXMAX=    5   IYMAX=    5   IZMAX=  134
   IXMIN=   -6   IYMIN=   -6   IZMIN= -134


 real space projection operators:
  total allocation   :      10807.85 KBytes
  max/ min on nodes  :       2712.80       2692.46


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


 total amount of memory used by VASP MPI-rank0   108752. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       5329. kBytes
   fftplans  :       7542. kBytes
   grid      :      11833. kBytes
   one-center:         77. kBytes
   wavefun   :      53971. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 11   NGY = 11   NGZ =269
  (NGX  = 48   NGY  = 48   NGZ  =***)
  gives a total of  32549 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     144.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for non-local projection operator         1601
 Maximum index for augmentation-charges         1207 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.184
 Maximum number of real-space cells 8x 8x 1
 Maximum number of reciprocal cells 1x 1x20

    FEWALD:  cpu time    0.0015: real time    0.0017


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


    POTLOK:  cpu time    0.0705: real time    0.0711
    SETDIJ:  cpu time    0.1734: real time    0.1735
     EDDAV:  cpu time    8.6767: real time    8.6821
       DOS:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    8.9222: real time    8.9282

 eigenvalue-minimisations  :  7984
 total energy-change (2. order) : 0.9484763E+03  (-0.5669139E+04)
 number of electron     144.0000000 magnetization 
 augmentation part      144.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    275779.96218947
  -Hartree energ DENC   =   -283858.18907736
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -21.65379864
  PAW double counting   =      7205.11745928    -6814.01962201
  entropy T*S    EENTRO =        -0.01173813
  eigenvalues    EBANDS =      -518.99010120
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       948.47631508 eV

  energy without entropy =      948.48805321  energy(sigma->0) =      948.48218415


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




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


     EDDAV:  cpu time    7.7352: real time    7.7399
       DOS:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    7.7364: real time    7.7412

 eigenvalue-minimisations  :  8376
 total energy-change (2. order) :-0.9133303E+03  (-0.8872002E+03)
 number of electron     144.0000000 magnetization 
 augmentation part      144.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    275779.96218947
  -Hartree energ DENC   =   -283858.18907736
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -21.65379864
  PAW double counting   =      7205.11745928    -6814.01962201
  entropy T*S    EENTRO =        -0.01309582
  eigenvalues    EBANDS =     -1432.31901862
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        35.14603997 eV

  energy without entropy =       35.15913579  energy(sigma->0) =       35.15258788


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




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


     EDDAV:  cpu time    7.1280: real time    7.1326
       DOS:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    7.1292: real time    7.1339

 eigenvalue-minimisations  :  7792
 total energy-change (2. order) :-0.9727054E+02  (-0.9415962E+02)
 number of electron     144.0000000 magnetization 
 augmentation part      144.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    275779.96218947
  -Hartree energ DENC   =   -283858.18907736
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -21.65379864
  PAW double counting   =      7205.11745928    -6814.01962201
  entropy T*S    EENTRO =        -0.01175445
  eigenvalues    EBANDS =     -1529.59089664
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -62.12449668 eV

  energy without entropy =      -62.11274223  energy(sigma->0) =      -62.11861945


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




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


     EDDAV:  cpu time    8.4679: real time    8.4732
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    8.4692: real time    8.4745

 eigenvalue-minimisations  :  9640
 total energy-change (2. order) :-0.5815571E+01  (-0.5693835E+01)
 number of electron     144.0000000 magnetization 
 augmentation part      144.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    275779.96218947
  -Hartree energ DENC   =   -283858.18907736
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -21.65379864
  PAW double counting   =      7205.11745928    -6814.01962201
  entropy T*S    EENTRO =        -0.01249685
  eigenvalues    EBANDS =     -1535.40572512
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -67.94006756 eV

  energy without entropy =      -67.92757071  energy(sigma->0) =      -67.93381914


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




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


     EDDAV:  cpu time    8.4683: real time    8.4733
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.3489: real time    0.3490
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    8.8200: real time    8.8252

 eigenvalue-minimisations  :  9400
 total energy-change (2. order) :-0.2059595E+00  (-0.2043026E+00)
 number of electron     144.0000022 magnetization 
 augmentation part       -1.7655133 magnetization 

 Broyden mixing:
  rms(total) = 0.16565E+02    rms(broyden)= 0.16565E+02
  rms(prec ) = 0.16871E+02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    275779.96218947
  -Hartree energ DENC   =   -283858.18907736
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -21.65379864
  PAW double counting   =      7205.11745928    -6814.01962201
  entropy T*S    EENTRO =        -0.01254999
  eigenvalues    EBANDS =     -1535.61163143
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -68.14602702 eV

  energy without entropy =      -68.13347703  energy(sigma->0) =      -68.13975202


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




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


    POTLOK:  cpu time    0.0478: real time    0.0481
    SETDIJ:  cpu time    0.1745: real time    0.1748
     EDDAV:  cpu time    8.4151: real time    8.4198
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.3394: real time    0.3395
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    8.9793: real time    8.9847

 eigenvalue-minimisations  :  9584
 total energy-change (2. order) :-0.9836884E+04  (-0.9980821E+04)
 number of electron     144.0000012 magnetization 
 augmentation part      -28.7314012 magnetization 

 Broyden mixing:
  rms(total) = 0.56316E+03    rms(broyden)= 0.56316E+03
  rms(prec ) = 0.56379E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0047
  0.0047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    275779.96218947
  -Hartree energ DENC   =   -284496.32477393
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -21.61847078
  PAW double counting   =      8161.24663242    -7770.42005312
  entropy T*S    EENTRO =        -0.00135726
  eigenvalues    EBANDS =    -10734.13515343
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -9905.02998296 eV

  energy without entropy =    -9905.02862570  energy(sigma->0) =    -9905.02930433


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




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


    POTLOK:  cpu time    0.0461: real time    0.0461
    SETDIJ:  cpu time    0.1714: real time    0.1715
     EDDAV:  cpu time    9.9421: real time    9.9480
       DOS:  cpu time    0.0045: real time    0.0045
    CHARGE:  cpu time    0.7077: real time    0.7080
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time   10.8755: real time   10.8816

 eigenvalue-minimisations  : 10512
 total energy-change (2. order) :-0.1563214E+04  (-0.9308897E+03)
 number of electron     144.0000009 magnetization 
 augmentation part      -19.2100740 magnetization 

 Broyden mixing:
  rms(total) = 0.91636E+02    rms(broyden)= 0.91636E+02
  rms(prec ) = 0.96347E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1297
  0.2542  0.0051

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    275779.96218947
  -Hartree energ DENC   =   -284583.24786339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -21.55681525
  PAW double counting   =      7994.62137938    -7603.75378608
  entropy T*S    EENTRO =        -0.00302826
  eigenvalues    EBANDS =    -12210.52680181
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =    -11468.24372227 eV

  energy without entropy =   -11468.24069402  energy(sigma->0) =   -11468.24220814


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




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


    POTLOK:  cpu time    0.0726: real time    0.0727
    SETDIJ:  cpu time    0.2309: real time    0.2309
     EDDAV:  cpu time   10.4183: real time   10.4244
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.3434: real time    0.3436
    MIXING:  cpu time    0.0017: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time   11.0679: real time   11.0743

 eigenvalue-minimisations  : 12328
 total energy-change (2. order) : 0.4497264E+04  (-0.2356632E+05)
 number of electron     144.0000014 magnetization 
 augmentation part       12.7336848 magnetization 

 Broyden mixing:
  rms(total) = 0.10686E+03    rms(broyden)= 0.10686E+03
  rms(prec ) = 0.10812E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0868
  0.2448  0.0051  0.0106

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    275779.96218947
  -Hartree energ DENC   =   -279970.36643411
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -23.49783874
  PAW double counting   =      7640.62120491    -7251.82470989
  entropy T*S    EENTRO =        -0.00313188
  eigenvalues    EBANDS =    -12322.13153832
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -6970.97925489 eV

  energy without entropy =    -6970.97612301  energy(sigma->0) =    -6970.97768895


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




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


    POTLOK:  cpu time    0.0469: real time    0.0471
    SETDIJ:  cpu time    0.1749: real time    0.1753
     EDDAV:  cpu time   28.7678: real time   28.8528
       DOS:  cpu time    0.0042: real time    0.0042
    CHARGE:  cpu time    2.5635: real time    2.5724
    MIXING:  cpu time    0.0101: real time    0.0101
    --------------------------------------------
      LOOP:  cpu time   31.5676: real time   31.6620

 eigenvalue-minimisations  : 12912
 total energy-change (2. order) :-0.1045862E+04  (-0.9468810E+03)
 number of electron     144.0000018 magnetization 
 augmentation part       13.0046098 magnetization 

 Broyden mixing:
  rms(total) = 0.38346E+02    rms(broyden)= 0.38346E+02
  rms(prec ) = 0.42601E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0695
  0.2525  0.0110  0.0051  0.0094

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    275779.96218947
  -Hartree energ DENC   =   -279945.83171036
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -23.44640996
  PAW double counting   =      7587.86955051    -7199.05073036
  entropy T*S    EENTRO =        -0.00517089
  eigenvalues    EBANDS =    -13392.60020238
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -8016.84148030 eV

  energy without entropy =    -8016.83630941  energy(sigma->0) =    -8016.83889486


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




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


    POTLOK:  cpu time    0.1969: real time    0.1975
    SETDIJ:  cpu time    0.4862: real time    0.4880
     EDDAV:  cpu time   78.7946: real time   79.0919
       DOS:  cpu time    0.0062: real time    0.0062
    CHARGE:  cpu time    2.7786: real time    2.7884
    MIXING:  cpu time    0.0098: real time    0.0098
    --------------------------------------------
      LOOP:  cpu time   82.2722: real time   82.5820

 eigenvalue-minimisations  : 12168
 total energy-change (2. order) : 0.2790887E+04  (-0.2883924E+03)
 number of electron     144.0000019 magnetization 
 augmentation part       12.1969387 magnetization 

 Broyden mixing:
  rms(total) = 0.32719E+02    rms(broyden)= 0.32719E+02
  rms(prec ) = 0.36800E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1028
  0.2362  0.1941  0.0700  0.0051  0.0086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    275779.96218947
  -Hartree energ DENC   =   -281273.63601781
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -23.91200810
  PAW double counting   =      7692.50826839    -7304.11884886
  entropy T*S    EENTRO =        -0.00728518
  eigenvalues    EBANDS =     -9273.01186431
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -5225.95456274 eV

  energy without entropy =    -5225.94727755  energy(sigma->0) =    -5225.95092015


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




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


    POTLOK:  cpu time    0.2047: real time    0.2058
    SETDIJ:  cpu time    0.4892: real time    0.5023
     EDDAV:  cpu time   76.5309: real time   76.8109
       DOS:  cpu time    0.0060: real time    0.0060
    CHARGE:  cpu time    2.4400: real time    2.4487
    MIXING:  cpu time    0.0113: real time    0.0114
    --------------------------------------------
      LOOP:  cpu time   79.6821: real time   79.9850

 eigenvalue-minimisations  : 11752
 total energy-change (2. order) : 0.1282285E+04  (-0.1524283E+03)
 number of electron     144.0000018 magnetization 
 augmentation part        8.5727228 magnetization 

 Broyden mixing:
  rms(total) = 0.33673E+02    rms(broyden)= 0.33673E+02
  rms(prec ) = 0.36535E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1117
  0.2430  0.1593  0.1593  0.0947  0.0051  0.0086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    275779.96218947
  -Hartree energ DENC   =   -281398.71573985
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.22294334
  PAW double counting   =      7798.15206307    -7410.04489416
  entropy T*S    EENTRO =        -0.00920141
  eigenvalues    EBANDS =     -7865.05160167
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3943.66912422 eV

  energy without entropy =    -3943.65992281  energy(sigma->0) =    -3943.66452352


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




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


    POTLOK:  cpu time    0.1976: real time    0.1983
    SETDIJ:  cpu time    0.4903: real time    0.4921
     EDDAV:  cpu time   79.7095: real time   80.0090
       DOS:  cpu time    0.0034: real time    0.0034
    CHARGE:  cpu time    2.4554: real time    2.4646
    MIXING:  cpu time    0.0099: real time    0.0099
    --------------------------------------------
      LOOP:  cpu time   82.8661: real time   83.1773

 eigenvalue-minimisations  : 12400
 total energy-change (2. order) :-0.4973979E+03  (-0.9266512E+03)
 number of electron     144.0000019 magnetization 
 augmentation part       15.1157344 magnetization 

 Broyden mixing:
  rms(total) = 0.76351E+02    rms(broyden)= 0.76351E+02
  rms(prec ) = 0.79434E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0952
  0.2302  0.1119  0.1080  0.1080  0.0949  0.0051  0.0086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    275779.96218947
  -Hartree energ DENC   =   -282321.78856073
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.49924197
  PAW double counting   =      7775.03894349    -7387.34233457
  entropy T*S    EENTRO =        -0.00434408
  eigenvalues    EBANDS =     -7438.69470378
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -4441.06704851 eV

  energy without entropy =    -4441.06270443  energy(sigma->0) =    -4441.06487647


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




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


    POTLOK:  cpu time    0.1922: real time    0.1927
    SETDIJ:  cpu time    0.2593: real time    0.2608
     EDDAV:  cpu time   67.0265: real time   67.2788
       DOS:  cpu time    0.0047: real time    0.0047
    CHARGE:  cpu time    3.0343: real time    3.0455
    MIXING:  cpu time    0.0133: real time    0.0133
    --------------------------------------------
      LOOP:  cpu time   70.5304: real time   70.7959

 eigenvalue-minimisations  : 10112
 total energy-change (2. order) :-0.4408760E+03  (-0.3023704E+03)
 number of electron     144.0000018 magnetization 
 augmentation part       16.0716867 magnetization 

 Broyden mixing:
  rms(total) = 0.18913E+03    rms(broyden)= 0.18913E+03
  rms(prec ) = 0.19087E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1364
  0.4752  0.1930  0.1408  0.1408  0.1125  0.0051  0.0086  0.0156

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    275779.96218947
  -Hartree energ DENC   =   -282583.75768757
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.38655295
  PAW double counting   =      7334.70365745    -6946.92976984
  entropy T*S    EENTRO =        -0.00557115
  eigenvalues    EBANDS =     -7617.79034490
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -4881.94307583 eV

  energy without entropy =    -4881.93750468  energy(sigma->0) =    -4881.94029026


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




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


    POTLOK:  cpu time    0.2208: real time    0.2215
    SETDIJ:  cpu time    0.4804: real time    0.4881
     EDDAV:  cpu time   68.4148: real time   68.7358
       DOS:  cpu time    0.0042: real time    0.0042
    CHARGE:  cpu time    2.4929: real time    2.5049
    MIXING:  cpu time    0.0121: real time    0.0122
    --------------------------------------------
      LOOP:  cpu time   71.6252: real time   71.9668

 eigenvalue-minimisations  :  9640
 total energy-change (2. order) :-0.3204541E+04  (-0.5980327E+03)
 number of electron     144.0000015 magnetization 
 augmentation part       18.0593852 magnetization 

 Broyden mixing:
  rms(total) = 0.27752E+03    rms(broyden)= 0.27752E+03
  rms(prec ) = 0.27913E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1424
  0.6115  0.1915  0.1491  0.1491  0.1089  0.0051  0.0086  0.0289  0.0289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    275779.96218947
  -Hartree energ DENC   =   -283844.93782223
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -23.99809232
  PAW double counting   =      7124.12982967    -6736.14125652
  entropy T*S    EENTRO =        -0.00593695
  eigenvalues    EBANDS =     -9561.75429003
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -8086.48437524 eV

  energy without entropy =    -8086.47843829  energy(sigma->0) =    -8086.48140676


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




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


    POTLOK:  cpu time    0.2047: real time    0.2072
    SETDIJ:  cpu time    0.5097: real time    0.5117
     EDDAV:  cpu time   63.3865: real time   63.6036
       DOS:  cpu time    0.0039: real time    0.0039
    CHARGE:  cpu time    2.2954: real time    2.3015
    MIXING:  cpu time    0.0139: real time    0.0139
    --------------------------------------------
      LOOP:  cpu time   66.4139: real time   66.6418

 eigenvalue-minimisations  :  9696
 total energy-change (2. order) :-0.7174172E+03  (-0.9663829E+02)
 number of electron     144.0000012 magnetization 
 augmentation part       15.7381386 magnetization 

 Broyden mixing:
  rms(total) = 0.29483E+03    rms(broyden)= 0.29483E+03
  rms(prec ) = 0.29649E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1535
  0.7276  0.1316  0.1360  0.1360  0.1655  0.1008  0.1008  0.0051  0.0086  0.0228

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    275779.96218947
  -Hartree energ DENC   =   -283912.90599445
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.02621824
  PAW double counting   =      7109.09139553    -6721.06075907
  entropy T*S    EENTRO =        -0.00371185
  eigenvalues    EBANDS =    -10211.21946931
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -8803.90156425 eV

  energy without entropy =    -8803.89785240  energy(sigma->0) =    -8803.89970832


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




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


    POTLOK:  cpu time    0.1948: real time    0.2028
    SETDIJ:  cpu time    0.4838: real time    0.4851
     EDDAV:  cpu time   63.4707: real time   63.7421
       DOS:  cpu time    0.0037: real time    0.0037
    CHARGE:  cpu time    2.5944: real time    2.6037
    MIXING:  cpu time    0.0125: real time    0.0125
    --------------------------------------------
      LOOP:  cpu time   66.7599: real time   67.0500

 eigenvalue-minimisations  :  9912
 total energy-change (2. order) : 0.3686268E+04  (-0.1969162E+02)
 number of electron     144.0000016 magnetization 
 augmentation part       19.0134336 magnetization 

 Broyden mixing:
  rms(total) = 0.29318E+03    rms(broyden)= 0.29318E+03
  rms(prec ) = 0.29461E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1489
  0.6566  0.1378  0.1378  0.1406  0.1406  0.1542  0.1171  0.1171  0.0051  0.0086
  0.0226

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    275779.96218947
  -Hartree energ DENC   =   -282983.78579469
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -23.39761245
  PAW double counting   =      7363.17933530    -6974.38748892
  entropy T*S    EENTRO =        -0.00561891
  eigenvalues    EBANDS =     -7455.45986428
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -5117.63385083 eV

  energy without entropy =    -5117.62823191  energy(sigma->0) =    -5117.63104137


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




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


    POTLOK:  cpu time    0.1937: real time    0.1944
    SETDIJ:  cpu time    0.4671: real time    0.4686
     EDDAV:  cpu time   71.5301: real time   71.8068
       DOS:  cpu time    0.0058: real time    0.0058
    CHARGE:  cpu time    2.2613: real time    2.2706
    MIXING:  cpu time    0.0113: real time    0.0113
    --------------------------------------------
      LOOP:  cpu time   74.4693: real time   74.7575

 eigenvalue-minimisations  : 11048
 total energy-change (2. order) : 0.3029796E+04  (-0.7755167E+03)
 number of electron     144.0000018 magnetization 
 augmentation part       18.2625319 magnetization 

 Broyden mixing:
  rms(total) = 0.22810E+03    rms(broyden)= 0.22810E+03
  rms(prec ) = 0.22922E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1390
  0.6704  0.1429  0.1429  0.1415  0.1415  0.1536  0.1162  0.1162  0.0051  0.0086
  0.0226  0.0061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    275779.96218947
  -Hartree energ DENC   =   -281447.97272530
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.35341967
  PAW double counting   =      7365.47666604    -6977.00341207
  entropy T*S    EENTRO =        -0.00471894
  eigenvalues    EBANDS =     -5960.20318888
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2087.83760568 eV

  energy without entropy =    -2087.83288674  energy(sigma->0) =    -2087.83524621


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




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


    POTLOK:  cpu time    0.1908: real time    0.1915
    SETDIJ:  cpu time    0.4834: real time    0.4850
     EDDAV:  cpu time   68.1657: real time   68.5859
       DOS:  cpu time    0.0042: real time    0.0042
    CHARGE:  cpu time    2.6692: real time    2.6793
    MIXING:  cpu time    0.0132: real time    0.0132
    --------------------------------------------
      LOOP:  cpu time   71.5264: real time   71.9591

 eigenvalue-minimisations  : 10392
 total energy-change (2. order) :-0.3957566E+03  (-0.2345543E+03)
 number of electron     144.0000019 magnetization 
 augmentation part       14.4791532 magnetization 

 Broyden mixing:
  rms(total) = 0.24292E+03    rms(broyden)= 0.24292E+03
  rms(prec ) = 0.24382E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1281
  0.6501  0.1476  0.1476  0.1345  0.1345  0.1523  0.1164  0.1164  0.0051  0.0086
  0.0226  0.0147  0.0147

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    275779.96218947
  -Hartree energ DENC   =   -281499.09043693
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.37409170
  PAW double counting   =      7377.55307555    -6989.11004986
  entropy T*S    EENTRO =        -0.00433667
  eigenvalues    EBANDS =     -6304.79155606
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2483.59420253 eV

  energy without entropy =    -2483.58986586  energy(sigma->0) =    -2483.59203419


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




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


    POTLOK:  cpu time    0.1934: real time    0.1943
    SETDIJ:  cpu time    0.5235: real time    0.5253
     EDDAV:  cpu time   68.0210: real time   68.2975
       DOS:  cpu time    0.0044: real time    0.0044
    CHARGE:  cpu time    2.5006: real time    2.5110
    MIXING:  cpu time    0.0143: real time    0.0143
    --------------------------------------------
      LOOP:  cpu time   71.2573: real time   71.5468

 eigenvalue-minimisations  : 10600
 total energy-change (2. order) :-0.7306171E+03  (-0.5770851E+02)
 number of electron     144.0000018 magnetization 
 augmentation part       18.4732976 magnetization 

 Broyden mixing:
  rms(total) = 0.27807E+03    rms(broyden)= 0.27807E+03
  rms(prec ) = 0.27921E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1195
  0.6081  0.1560  0.1560  0.1293  0.1293  0.1500  0.1169  0.1169  0.0051  0.0086
  0.0226  0.0308  0.0308  0.0122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    275779.96218947
  -Hartree energ DENC   =   -282015.33304993
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.46092280
  PAW double counting   =      7542.89668814    -7154.57093753
  entropy T*S    EENTRO =        -0.00858665
  eigenvalues    EBANDS =     -6518.95765313
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3214.21126876 eV

  energy without entropy =    -3214.20268212  energy(sigma->0) =    -3214.20697544


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




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


    POTLOK:  cpu time    0.2047: real time    0.2110
    SETDIJ:  cpu time    0.4940: real time    0.4959
     EDDAV:  cpu time   58.4430: real time   58.6830
       DOS:  cpu time    0.0040: real time    0.0040
    CHARGE:  cpu time    2.4273: real time    2.4400
    MIXING:  cpu time    0.0136: real time    0.0136
    --------------------------------------------
      LOOP:  cpu time   61.5865: real time   61.8474

 eigenvalue-minimisations  :  8768
 total energy-change (2. order) :-0.1018888E+04  (-0.6164480E+02)
 number of electron     144.0000018 magnetization 
 augmentation part       20.3989277 magnetization 

 Broyden mixing:
  rms(total) = 0.26341E+03    rms(broyden)= 0.26341E+03
  rms(prec ) = 0.26479E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1124
  0.5962  0.1549  0.1549  0.1277  0.1277  0.1492  0.1175  0.1175  0.0387  0.0387
  0.0226  0.0051  0.0086  0.0138  0.0138

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    275779.96218947
  -Hartree energ DENC   =   -282624.41387112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.55364894
  PAW double counting   =      7453.16800153    -7064.96611076
  entropy T*S    EENTRO =        -0.00331652
  eigenvalues    EBANDS =     -6928.55308069
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -4233.09883337 eV

  energy without entropy =    -4233.09551685  energy(sigma->0) =    -4233.09717511


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




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


    POTLOK:  cpu time    0.1941: real time    0.2003
    SETDIJ:  cpu time    0.4558: real time    0.4608
     EDDAV:  cpu time   63.8074: real time   64.0447
       DOS:  cpu time    0.0055: real time    0.0055
    CHARGE:  cpu time    2.6813: real time    2.6908
    MIXING:  cpu time    0.0175: real time    0.0175
    --------------------------------------------
      LOOP:  cpu time   67.1616: real time   67.4197

 eigenvalue-minimisations  :  9608
 total energy-change (2. order) : 0.3027908E+03  (-0.1760683E+02)
 number of electron     144.0000017 magnetization 
 augmentation part       20.1797568 magnetization 

 Broyden mixing:
  rms(total) = 0.29003E+03    rms(broyden)= 0.29003E+03
  rms(prec ) = 0.29130E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1084
  0.5516  0.1490  0.1490  0.1457  0.1166  0.1166  0.1265  0.1265  0.0578  0.0578
  0.0588  0.0051  0.0086  0.0226  0.0289  0.0138

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    275779.96218947
  -Hartree energ DENC   =   -282623.47554923
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.47402976
  PAW double counting   =      7445.47261116    -7057.19031211
  entropy T*S    EENTRO =        -0.00511982
  eigenvalues    EBANDS =     -6626.85878553
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3930.30799215 eV

  energy without entropy =    -3930.30287233  energy(sigma->0) =    -3930.30543224


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




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


    POTLOK:  cpu time    0.1986: real time    0.1992
    SETDIJ:  cpu time    0.4653: real time    0.4669
     EDDAV:  cpu time   57.4574: real time   57.6693
       DOS:  cpu time    0.0055: real time    0.0055
    CHARGE:  cpu time    2.7177: real time    2.7270
    MIXING:  cpu time    0.0166: real time    0.0167
    --------------------------------------------
      LOOP:  cpu time   60.8611: real time   61.0848

 eigenvalue-minimisations  :  8672
 total energy-change (2. order) : 0.9123555E+03  (-0.8188459E+01)
 number of electron     144.0000016 magnetization 
 augmentation part       19.0467687 magnetization 

 Broyden mixing:
  rms(total) = 0.32784E+03    rms(broyden)= 0.32784E+03
  rms(prec ) = 0.32900E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1030
  0.5742  0.1498  0.1498  0.1152  0.1152  0.1463  0.1165  0.1165  0.0674  0.0581
  0.0581  0.0051  0.0086  0.0226  0.0284  0.0138  0.0058

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    275779.96218947
  -Hartree energ DENC   =   -282848.26076301
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -23.99669979
  PAW double counting   =      7494.34760103    -7105.73077801
  entropy T*S    EENTRO =        -0.00456086
  eigenvalues    EBANDS =     -5490.53044390
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3017.95245140 eV

  energy without entropy =    -3017.94789054  energy(sigma->0) =    -3017.95017097


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




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


    POTLOK:  cpu time    0.2023: real time    0.2119
    SETDIJ:  cpu time    0.4624: real time    0.4667
     EDDAV:  cpu time   57.9871: real time   58.2428
       DOS:  cpu time    0.0049: real time    0.0049
    CHARGE:  cpu time    2.4104: real time    2.4236
    MIXING:  cpu time    0.0155: real time    0.0155
    --------------------------------------------
      LOOP:  cpu time   61.0824: real time   61.3654

 eigenvalue-minimisations  :  8592
 total energy-change (2. order) : 0.6924043E+03  (-0.1203368E+02)
 number of electron     144.0000017 magnetization 
 augmentation part       17.5715299 magnetization 

 Broyden mixing:
  rms(total) = 0.32989E+03    rms(broyden)= 0.32989E+03
  rms(prec ) = 0.33091E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1159
  0.5763  0.1980  0.1944  0.1944  0.1315  0.1223  0.1223  0.1129  0.1129  0.0691
  0.0691  0.0505  0.0505  0.0051  0.0086  0.0226  0.0311  0.0137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    275779.96218947
  -Hartree energ DENC   =   -282633.42566751
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.24658328
  PAW double counting   =      7416.23839688    -7027.77839228
  entropy T*S    EENTRO =        -0.00697377
  eigenvalues    EBANDS =     -5012.55216387
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2325.54819069 eV

  energy without entropy =    -2325.54121692  energy(sigma->0) =    -2325.54470380


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




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


    POTLOK:  cpu time    0.1956: real time    0.1964
    SETDIJ:  cpu time    0.4732: real time    0.4749
     EDDAV:  cpu time   56.2182: real time   56.4855
       DOS:  cpu time    0.0047: real time    0.0047
    CHARGE:  cpu time    2.6825: real time    2.6912
    MIXING:  cpu time    0.0184: real time    0.0184
    --------------------------------------------
      LOOP:  cpu time   59.5926: real time   59.8712

 eigenvalue-minimisations  :  8320
 total energy-change (2. order) : 0.1277041E+04  (-0.5512222E+02)
 number of electron     144.0000019 magnetization 
 augmentation part       15.2112059 magnetization 

 Broyden mixing:
  rms(total) = 0.28714E+03    rms(broyden)= 0.28714E+03
  rms(prec ) = 0.28804E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1107
  0.5803  0.1884  0.1953  0.1953  0.1302  0.1226  0.1226  0.1095  0.1095  0.0713
  0.0713  0.0516  0.0516  0.0051  0.0086  0.0226  0.0313  0.0224  0.0137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    275779.96218947
  -Hartree energ DENC   =   -283111.00709762
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.09519668
  PAW double counting   =      7476.71633966    -7087.95610429
  entropy T*S    EENTRO =        -0.00841850
  eigenvalues    EBANDS =     -3258.37976849
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1048.50705278 eV

  energy without entropy =    -1048.49863428  energy(sigma->0) =    -1048.50284353


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




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


    POTLOK:  cpu time    0.2079: real time    0.2085
    SETDIJ:  cpu time    0.4672: real time    0.4688
     EDDAV:  cpu time   58.1258: real time   58.3484
       DOS:  cpu time    0.0050: real time    0.0050
    CHARGE:  cpu time    2.4545: real time    2.4634
    MIXING:  cpu time    0.0161: real time    0.0161
    --------------------------------------------
      LOOP:  cpu time   61.2765: real time   61.5102

 eigenvalue-minimisations  :  8720
 total energy-change (2. order) : 0.1608956E+03  (-0.4025627E+02)
 number of electron     144.0000020 magnetization 
 augmentation part       12.6478364 magnetization 

 Broyden mixing:
  rms(total) = 0.24197E+03    rms(broyden)= 0.24197E+03
  rms(prec ) = 0.24280E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1110
  0.3227  0.3227  0.2219  0.2219  0.1429  0.1429  0.1345  0.1205  0.1205  0.0747
  0.0747  0.0702  0.0702  0.0492  0.0492  0.0051  0.0086  0.0226  0.0318  0.0137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    275779.96218947
  -Hartree energ DENC   =   -283094.34304555
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.05483482
  PAW double counting   =      7494.89263067    -7106.10706885
  entropy T*S    EENTRO =        -0.02002467
  eigenvalues    EBANDS =     -3114.20227312
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -887.61142321 eV

  energy without entropy =     -887.59139854  energy(sigma->0) =     -887.60141087


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




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


    POTLOK:  cpu time    0.1959: real time    0.1966
    SETDIJ:  cpu time    0.5001: real time    0.5020
     EDDAV:  cpu time   76.3149: real time   76.6025
       DOS:  cpu time    0.0049: real time    0.0050
    CHARGE:  cpu time    2.7366: real time    2.7463
    MIXING:  cpu time    0.0176: real time    0.0177
    --------------------------------------------
      LOOP:  cpu time   79.7700: real time   80.0702

 eigenvalue-minimisations  : 11840
 total energy-change (2. order) : 0.8162514E+03  (-0.1950751E+04)
 number of electron     144.0000019 magnetization 
 augmentation part        3.6880408 magnetization 

 Broyden mixing:
  rms(total) = 0.68048E+02    rms(broyden)= 0.68048E+02
  rms(prec ) = 0.68406E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1113
  0.3044  0.3044  0.2399  0.2399  0.1427  0.1427  0.1011  0.1429  0.1231  0.1231
  0.0713  0.0713  0.0751  0.0751  0.0493  0.0493  0.0051  0.0086  0.0226  0.0319
  0.0137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    275779.96218947
  -Hartree energ DENC   =   -283133.28341393
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -23.94352208
  PAW double counting   =      7362.87411487    -6974.11704230
  entropy T*S    EENTRO =        -0.00405998
  eigenvalues    EBANDS =     -2259.10933189
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -71.36006216 eV

  energy without entropy =      -71.35600219  energy(sigma->0) =      -71.35803217


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




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


    POTLOK:  cpu time    0.1763: real time    0.1770
    SETDIJ:  cpu time    0.4788: real time    0.4803
     EDDAV:  cpu time   68.9844: real time   69.2426
       DOS:  cpu time    0.0026: real time    0.0026
    CHARGE:  cpu time    2.7033: real time    2.7146
    MIXING:  cpu time    0.0200: real time    0.0201
    --------------------------------------------
      LOOP:  cpu time   72.3653: real time   72.6372

 eigenvalue-minimisations  : 10664
 total energy-change (2. order) :-0.1039508E+04  (-0.5765544E+03)
 number of electron     144.0000018 magnetization 
 augmentation part       -6.9493452 magnetization 

 Broyden mixing:
  rms(total) = 0.31214E+02    rms(broyden)= 0.31214E+02
  rms(prec ) = 0.34049E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1235
  0.3974  0.3974  0.2331  0.2331  0.1479  0.1479  0.1677  0.1677  0.1345  0.1345
  0.1038  0.0730  0.0730  0.0654  0.0492  0.0492  0.0051  0.0086  0.0601  0.0226
  0.0320  0.0137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    275779.96218947
  -Hartree energ DENC   =   -282760.94647417
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -23.99175007
  PAW double counting   =      7339.24179888    -6950.58382668
  entropy T*S    EENTRO =        -0.00707532
  eigenvalues    EBANDS =     -3670.80416334
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1110.86829757 eV

  energy without entropy =    -1110.86122226  energy(sigma->0) =    -1110.86475991


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




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


    POTLOK:  cpu time    0.1841: real time    0.1848
    SETDIJ:  cpu time    0.2780: real time    0.2789
     EDDAV:  cpu time   67.6702: real time   67.9150
       DOS:  cpu time    0.0034: real time    0.0034
    CHARGE:  cpu time    2.6775: real time    2.6873
    MIXING:  cpu time    0.0183: real time    0.0184
    --------------------------------------------
      LOOP:  cpu time   70.8314: real time   71.0876

 eigenvalue-minimisations  : 10800
 total energy-change (2. order) :-0.1780188E+04  (-0.6382113E+04)
 number of electron     144.0000016 magnetization 
 augmentation part       15.9186282 magnetization 

 Broyden mixing:
  rms(total) = 0.63727E+02    rms(broyden)= 0.63727E+02
  rms(prec ) = 0.67606E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1297
  0.4759  0.4759  0.2245  0.2245  0.1711  0.1711  0.1481  0.1481  0.1457  0.1284
  0.1284  0.0887  0.0728  0.0728  0.0634  0.0492  0.0492  0.0051  0.0086  0.0624
  0.0226  0.0320  0.0137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    275779.96218947
  -Hartree energ DENC   =   -284508.26792820
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.35696734
  PAW double counting   =      7435.95088688    -7048.47805345
  entropy T*S    EENTRO =        -0.00252461
  eigenvalues    EBANDS =     -3701.12528213
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2891.05667571 eV

  energy without entropy =    -2891.05415111  energy(sigma->0) =    -2891.05541341


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




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


    POTLOK:  cpu time    0.2026: real time    0.2075
    SETDIJ:  cpu time    0.2540: real time    0.2551
     EDDAV:  cpu time   75.2058: real time   75.7590
       DOS:  cpu time    0.0029: real time    0.0029
    CHARGE:  cpu time    2.0196: real time    2.0282
    MIXING:  cpu time    0.0934: real time    0.0937
    --------------------------------------------
      LOOP:  cpu time   77.7783: real time   78.3462

 eigenvalue-minimisations  : 11176
 total energy-change (2. order) : 0.2153304E+04  (-0.1079679E+04)
 number of electron     144.0000019 magnetization 
 augmentation part       10.5110404 magnetization 

 Broyden mixing:
  rms(total) = 0.59565E+02    rms(broyden)= 0.59565E+02
  rms(prec ) = 0.60252E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1257
  0.4840  0.4840  0.2237  0.2237  0.1491  0.1491  0.1636  0.1636  0.1335  0.1335
  0.1262  0.0728  0.0728  0.0619  0.0492  0.0492  0.0701  0.0701  0.0051  0.0086
  0.0546  0.0226  0.0320  0.0137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    275779.96218947
  -Hartree energ DENC   =   -284046.42629052
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -26.16231872
  PAW double counting   =      7530.25289108    -7143.10399294
  entropy T*S    EENTRO =        -0.00594643
  eigenvalues    EBANDS =     -2008.53051370
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -737.75297808 eV

  energy without entropy =     -737.74703165  energy(sigma->0) =     -737.75000487


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




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


    POTLOK:  cpu time    0.5142: real time    0.8387
    SETDIJ:  cpu time    0.3557: real time    0.6743
     EDDAV:  cpu time  166.9885: real time  167.7085
       DOS:  cpu time    0.0032: real time    0.0032
    CHARGE:  cpu time    1.5378: real time    1.5435
    MIXING:  cpu time    0.0462: real time    0.0463
    --------------------------------------------
      LOOP:  cpu time  169.4456: real time  170.8145

 eigenvalue-minimisations  : 10656
 total energy-change (2. order) :-0.4646199E+02  (-0.1983338E+03)
 number of electron     144.0000022 magnetization 
 augmentation part        9.1481761 magnetization 

 Broyden mixing:
  rms(total) = 0.24772E+02    rms(broyden)= 0.24772E+02
  rms(prec ) = 0.27498E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1404
  0.5998  0.5998  0.2206  0.2206  0.1845  0.1845  0.1673  0.1673  0.1468  0.1468
  0.1224  0.1224  0.1067  0.0728  0.0728  0.0612  0.0492  0.0492  0.0051  0.0086
  0.0694  0.0650  0.0226  0.0320  0.0137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    275779.96218947
  -Hartree energ DENC   =   -283589.06050606
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -26.16331715
  PAW double counting   =      7493.02032529    -7105.87828331
  entropy T*S    EENTRO =        -0.01546417
  eigenvalues    EBANDS =     -2512.34091859
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -784.21497086 eV

  energy without entropy =     -784.19950669  energy(sigma->0) =     -784.20723878


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




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


    POTLOK:  cpu time    0.3486: real time    0.3496
    SETDIJ:  cpu time    0.7657: real time    0.7689
     EDDAV:  cpu time  102.9627: real time  107.2047
       DOS:  cpu time    0.0038: real time    0.0039
    CHARGE:  cpu time    1.5346: real time    1.5389
    MIXING:  cpu time    0.0128: real time    0.0128
    --------------------------------------------
      LOOP:  cpu time  105.6282: real time  109.8787

 eigenvalue-minimisations  :  9712
 total energy-change (2. order) : 0.5991311E+03  (-0.1936917E+03)
 number of electron     144.0000020 magnetization 
 augmentation part        7.6847194 magnetization 

 Broyden mixing:
  rms(total) = 0.35944E+02    rms(broyden)= 0.35944E+02
  rms(prec ) = 0.37997E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1475
  0.6718  0.6718  0.2201  0.2201  0.2071  0.2071  0.1446  0.1446  0.1554  0.1554
  0.1350  0.1350  0.1304  0.0939  0.0939  0.0728  0.0728  0.0612  0.0492  0.0492
  0.0051  0.0086  0.0628  0.0226  0.0320  0.0137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    275779.96218947
  -Hartree energ DENC   =   -282674.50050201
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -26.66757181
  PAW double counting   =      7452.32796196    -7065.59597681
  entropy T*S    EENTRO =        -0.01252370
  eigenvalues    EBANDS =     -2826.85841202
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -185.08383126 eV

  energy without entropy =     -185.07130756  energy(sigma->0) =     -185.07756941


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




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


    POTLOK:  cpu time    0.1302: real time    0.1326
    SETDIJ:  cpu time    0.2568: real time    0.2590
     EDDAV:  cpu time   33.0959: real time   33.1730
       DOS:  cpu time    0.0043: real time    0.0044
    CHARGE:  cpu time    1.5629: real time    1.5674
    MIXING:  cpu time    0.0152: real time    0.0153
    --------------------------------------------
      LOOP:  cpu time   35.0654: real time   35.1518

 eigenvalue-minimisations  : 10120
 total energy-change (2. order) : 0.7234570E+02  (-0.1242688E+03)
 number of electron     144.0000022 magnetization 
 augmentation part        1.3352418 magnetization 

 Broyden mixing:
  rms(total) = 0.21332E+02    rms(broyden)= 0.21332E+02
  rms(prec ) = 0.21995E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1641
  0.6990  0.6990  0.4164  0.2200  0.2200  0.2469  0.2469  0.1459  0.1459  0.1730
  0.1681  0.1681  0.1226  0.1226  0.1053  0.0728  0.0728  0.0612  0.0492  0.0492
  0.0805  0.0051  0.0086  0.0630  0.0226  0.0320  0.0137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    275779.96218947
  -Hartree energ DENC   =   -282911.04349659
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -27.02289156
  PAW double counting   =      7383.89858576    -6997.42250903
  entropy T*S    EENTRO =        -0.01125062
  eigenvalues    EBANDS =     -2517.35975890
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -112.73812781 eV

  energy without entropy =     -112.72687719  energy(sigma->0) =     -112.73250250


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




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


    POTLOK:  cpu time    0.1465: real time    0.1492
    SETDIJ:  cpu time    0.4959: real time    0.4989
     EDDAV:  cpu time   45.1060: real time   45.2437
       DOS:  cpu time    0.0049: real time    0.0050
    CHARGE:  cpu time    1.7434: real time    1.7486
    MIXING:  cpu time    0.0171: real time    0.0171
    --------------------------------------------
      LOOP:  cpu time   47.5139: real time   47.6625

 eigenvalue-minimisations  : 10480
 total energy-change (2. order) :-0.4656585E+03  (-0.3467368E+03)
 number of electron     144.0000022 magnetization 
 augmentation part        8.6973921 magnetization 

 Broyden mixing:
  rms(total) = 0.28213E+02    rms(broyden)= 0.28213E+02
  rms(prec ) = 0.31910E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1640
  0.6602  0.6602  0.3735  0.2764  0.2200  0.2200  0.2462  0.2462  0.1458  0.1458
  0.1715  0.1715  0.1718  0.1232  0.1232  0.1052  0.0728  0.0728  0.0814  0.0492
  0.0492  0.0612  0.0051  0.0086  0.0630  0.0226  0.0320  0.0137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    275779.96218947
  -Hartree energ DENC   =   -282044.25162082
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -27.34106949
  PAW double counting   =      7473.56586340    -7087.59089283
  entropy T*S    EENTRO =        -0.01211586
  eigenvalues    EBANDS =     -3848.98996239
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -578.39660486 eV

  energy without entropy =     -578.38448900  energy(sigma->0) =     -578.39054693


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




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


    POTLOK:  cpu time    0.1502: real time    0.1509
    SETDIJ:  cpu time    0.5046: real time    0.5083
     EDDAV:  cpu time   41.0614: real time   41.1884
       DOS:  cpu time    0.0035: real time    0.0035
    CHARGE:  cpu time    1.6338: real time    1.6387
    MIXING:  cpu time    0.0178: real time    0.0179
    --------------------------------------------
      LOOP:  cpu time   43.3712: real time   43.5077

 eigenvalue-minimisations  :  9504
 total energy-change (2. order) :-0.3186845E+03  (-0.4813532E+02)
 number of electron     144.0000023 magnetization 
 augmentation part        8.9065751 magnetization 

 Broyden mixing:
  rms(total) = 0.28263E+02    rms(broyden)= 0.28263E+02
  rms(prec ) = 0.32275E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1585
  0.6366  0.6366  0.3525  0.2911  0.2199  0.2199  0.2437  0.2437  0.1848  0.1698
  0.1698  0.1459  0.1459  0.1233  0.1233  0.1053  0.0728  0.0728  0.0814  0.0630
  0.0492  0.0492  0.0051  0.0086  0.0612  0.0226  0.0320  0.0137  0.0537

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    275779.96218947
  -Hartree energ DENC   =   -281938.32237243
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -27.15285127
  PAW double counting   =      7488.66400530    -7102.59506832
  entropy T*S    EENTRO =        -0.00873771
  eigenvalues    EBANDS =     -4273.88931764
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -897.08114893 eV

  energy without entropy =     -897.07241122  energy(sigma->0) =     -897.07678007


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




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


    POTLOK:  cpu time    0.1507: real time    0.1539
    SETDIJ:  cpu time    0.5169: real time    0.5193
     EDDAV:  cpu time   40.9235: real time   41.0516
       DOS:  cpu time    0.0037: real time    0.0038
    CHARGE:  cpu time    1.5994: real time    1.6041
    MIXING:  cpu time    0.0177: real time    0.0177
    --------------------------------------------
      LOOP:  cpu time   43.2119: real time   43.3503

 eigenvalue-minimisations  :  9808
 total energy-change (2. order) : 0.4944654E+02  (-0.5249623E+01)
 number of electron     144.0000023 magnetization 
 augmentation part        8.3307462 magnetization 

 Broyden mixing:
  rms(total) = 0.29582E+02    rms(broyden)= 0.29582E+02
  rms(prec ) = 0.33361E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1688
  0.6384  0.6384  0.5427  0.2198  0.2198  0.2867  0.2546  0.2546  0.1621  0.1975
  0.1975  0.1459  0.1459  0.1469  0.1231  0.1231  0.1304  0.1054  0.0728  0.0728
  0.0612  0.0492  0.0492  0.0817  0.0051  0.0086  0.0630  0.0226  0.0320  0.0137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    275779.96218947
  -Hartree energ DENC   =   -281968.71793831
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -27.16048686
  PAW double counting   =      7487.15595805    -7101.09442215
  entropy T*S    EENTRO =        -0.01346745
  eigenvalues    EBANDS =     -4194.02745004
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.63461363 eV

  energy without entropy =     -847.62114618  energy(sigma->0) =     -847.62787990


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




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


    POTLOK:  cpu time    0.1471: real time    0.1476
    SETDIJ:  cpu time    0.5071: real time    0.5126
     EDDAV:  cpu time   36.4814: real time   36.5940
       DOS:  cpu time    0.0032: real time    0.0033
    CHARGE:  cpu time    1.6708: real time    1.6759
    MIXING:  cpu time    0.0195: real time    0.0195
    --------------------------------------------
      LOOP:  cpu time   38.8292: real time   38.9530

 eigenvalue-minimisations  :  8408
 total energy-change (2. order) : 0.2655584E+03  (-0.9308707E+01)
 number of electron     144.0000024 magnetization 
 augmentation part        5.2440027 magnetization 

 Broyden mixing:
  rms(total) = 0.21531E+02    rms(broyden)= 0.21531E+02
  rms(prec ) = 0.24946E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1812
  0.6743  0.6743  0.5594  0.3160  0.3160  0.2677  0.2677  0.2198  0.2198  0.2185
  0.2185  0.1892  0.1459  0.1459  0.1507  0.1507  0.1234  0.1234  0.1054  0.0728
  0.0728  0.0612  0.0492  0.0492  0.0816  0.0051  0.0086  0.0630  0.0226  0.0320
  0.0137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    275779.96218947
  -Hartree energ DENC   =   -282167.70034426
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -27.02171667
  PAW double counting   =      7533.28673020    -7147.15236440
  entropy T*S    EENTRO =        -0.01425640
  eigenvalues    EBANDS =     -3729.69750293
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -582.07626131 eV

  energy without entropy =     -582.06200491  energy(sigma->0) =     -582.06913311


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




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


    POTLOK:  cpu time    0.1553: real time    0.1586
    SETDIJ:  cpu time    0.5077: real time    0.5115
     EDDAV:  cpu time   45.4254: real time   45.5622
       DOS:  cpu time    0.0041: real time    0.0041
    CHARGE:  cpu time    1.6979: real time    1.7027
    MIXING:  cpu time    0.0192: real time    0.0193
    --------------------------------------------
      LOOP:  cpu time   47.8097: real time   47.9582

 eigenvalue-minimisations  : 10648
 total energy-change (2. order) : 0.5529677E+03  (-0.1136885E+03)
 number of electron     144.0000008 magnetization 
 augmentation part        0.8822529 magnetization 

 Broyden mixing:
  rms(total) = 0.22305E+02    rms(broyden)= 0.22305E+02
  rms(prec ) = 0.23481E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1925
  1.0480  0.5570  0.4485  0.4485  0.2198  0.2198  0.2782  0.2782  0.2614  0.2614
  0.2349  0.2349  0.1926  0.1459  0.1459  0.1506  0.1506  0.1233  0.1233  0.1054
  0.0728  0.0728  0.0612  0.0492  0.0492  0.0816  0.0051  0.0086  0.0630  0.0226
  0.0320  0.0137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    275779.96218947
  -Hartree energ DENC   =   -283148.04875238
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -26.84111286
  PAW double counting   =      7596.79457576    -7210.80030478
  entropy T*S    EENTRO =        -0.01433517
  eigenvalues    EBANDS =     -2196.42179181
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -29.10852810 eV

  energy without entropy =      -29.09419292  energy(sigma->0) =      -29.10136051


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




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


    POTLOK:  cpu time    0.1404: real time    0.1413
    SETDIJ:  cpu time    0.4423: real time    0.4434
     EDDAV:  cpu time   41.4622: real time   41.5894
       DOS:  cpu time    0.0047: real time    0.0047
    CHARGE:  cpu time    1.7922: real time    1.7972
    MIXING:  cpu time    0.0184: real time    0.0184
    --------------------------------------------
      LOOP:  cpu time   43.8602: real time   43.9946

 eigenvalue-minimisations  :  9712
 total energy-change (2. order) : 0.1273186E+02  (-0.1615822E+03)
 number of electron     144.0000016 magnetization 
 augmentation part       -2.0519758 magnetization 

 Broyden mixing:
  rms(total) = 0.22578E+02    rms(broyden)= 0.22578E+02
  rms(prec ) = 0.22771E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2117
  1.5871  0.5589  0.4194  0.4194  0.3228  0.3228  0.2704  0.2704  0.2198  0.2198
  0.2465  0.2465  0.1926  0.2099  0.1459  0.1459  0.1514  0.1514  0.1234  0.1234
  0.1054  0.0728  0.0728  0.0612  0.0492  0.0492  0.0816  0.0051  0.0086  0.0630
  0.0226  0.0320  0.0137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    275779.96218947
  -Hartree energ DENC   =   -283579.06810976
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -26.61967101
  PAW double counting   =      7605.31086585    -7219.48300819
  entropy T*S    EENTRO =        -0.01429346
  eigenvalues    EBANDS =     -1752.72564412
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.37666756 eV

  energy without entropy =      -16.36237410  energy(sigma->0) =      -16.36952083


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




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


    POTLOK:  cpu time    0.1296: real time    0.1301
    SETDIJ:  cpu time    0.4537: real time    0.4547
     EDDAV:  cpu time   29.3722: real time   29.4327
       DOS:  cpu time    0.0018: real time    0.0018
    CHARGE:  cpu time    0.6368: real time    0.6382
    MIXING:  cpu time    0.0104: real time    0.0104
    --------------------------------------------
      LOOP:  cpu time   30.6044: real time   30.6677

 eigenvalue-minimisations  :  9488
 total energy-change (2. order) :-0.1463834E+03  (-0.1266884E+03)
 number of electron     144.0000037 magnetization 
 augmentation part       -3.6284269 magnetization 

 Broyden mixing:
  rms(total) = 0.13186E+02    rms(broyden)= 0.13186E+02
  rms(prec ) = 0.13737E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2389
  2.3257  0.5578  0.5419  0.5419  0.2198  0.2198  0.2664  0.2664  0.2849  0.2849
  0.1928  0.2457  0.2457  0.2256  0.2256  0.1459  0.1459  0.1512  0.1512  0.1234
  0.1234  0.1054  0.0728  0.0728  0.0612  0.0492  0.0492  0.0816  0.0051  0.0086
  0.0630  0.0226  0.0320  0.0137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    275779.96218947
  -Hartree energ DENC   =   -284127.81142426
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -26.48255276
  PAW double counting   =      7713.65213792    -7328.27088190
  entropy T*S    EENTRO =        -0.00925331
  eigenvalues    EBANDS =     -1350.06127144
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -162.76005262 eV

  energy without entropy =     -162.75079932  energy(sigma->0) =     -162.75542597


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




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


    POTLOK:  cpu time    0.0976: real time    0.0978
    SETDIJ:  cpu time    0.2101: real time    0.2104
     EDDAV:  cpu time   28.5861: real time   28.6488
       DOS:  cpu time    0.0016: real time    0.0016
    CHARGE:  cpu time    0.6647: real time    0.6660
    MIXING:  cpu time    0.0102: real time    0.0102
    --------------------------------------------
      LOOP:  cpu time   29.5703: real time   29.6348

 eigenvalue-minimisations  :  9640
 total energy-change (2. order) :-0.3739563E+02  (-0.1759490E+03)
 number of electron     143.9999991 magnetization 
 augmentation part        0.4332626 magnetization 

 Broyden mixing:
  rms(total) = 0.16385E+02    rms(broyden)= 0.16385E+02
  rms(prec ) = 0.18135E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2546
  2.7265  0.5712  0.5699  0.5699  0.3570  0.3570  0.2198  0.2198  0.2618  0.2618
  0.1928  0.2400  0.2400  0.2198  0.2198  0.2061  0.1459  0.1459  0.1507  0.1507
  0.1234  0.1234  0.1054  0.0728  0.0728  0.0612  0.0492  0.0492  0.0816  0.0051
  0.0086  0.0630  0.0226  0.0320  0.0137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    275779.96218947
  -Hartree energ DENC   =   -283267.66658043
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -26.88096766
  PAW double counting   =      7824.11533696    -7439.04730339
  entropy T*S    EENTRO =        -0.01106384
  eigenvalues    EBANDS =     -2246.88829406
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -200.15567927 eV

  energy without entropy =     -200.14461544  energy(sigma->0) =     -200.15014736


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




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


    POTLOK:  cpu time    0.0954: real time    0.0985
    SETDIJ:  cpu time    0.2084: real time    0.2111
     EDDAV:  cpu time   28.2284: real time   28.2886
       DOS:  cpu time    0.0016: real time    0.0016
    CHARGE:  cpu time    0.6443: real time    0.6456
    MIXING:  cpu time    0.0114: real time    0.0114
    --------------------------------------------
      LOOP:  cpu time   29.1895: real time   29.2569

 eigenvalue-minimisations  :  9448
 total energy-change (2. order) : 0.1216641E+03  (-0.6399744E+02)
 number of electron     143.9998711 magnetization 
 augmentation part       -5.0280666 magnetization 

 Broyden mixing:
  rms(total) = 0.95427E+01    rms(broyden)= 0.95427E+01
  rms(prec ) = 0.98890E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2763
  2.9369  0.7490  0.7490  0.5807  0.4235  0.4235  0.2198  0.2198  0.2634  0.2634
  0.1928  0.2413  0.2413  0.2529  0.2529  0.2289  0.2289  0.1459  0.1459  0.1509
  0.1509  0.1234  0.1234  0.1054  0.0728  0.0728  0.0612  0.0492  0.0492  0.0816
  0.0051  0.0086  0.0630  0.0226  0.0320  0.0137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    275779.96218947
  -Hartree energ DENC   =   -283777.86894750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -26.88220774
  PAW double counting   =      7922.61338355    -7537.80623375
  entropy T*S    EENTRO =        -0.01238343
  eigenvalues    EBANDS =     -1614.75837340
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -78.49156914 eV

  energy without entropy =      -78.47918571  energy(sigma->0) =      -78.48537742


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




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


    POTLOK:  cpu time    0.0968: real time    0.0991
    SETDIJ:  cpu time    0.2067: real time    0.2069
     EDDAV:  cpu time   27.0230: real time   27.0812
       DOS:  cpu time    0.0019: real time    0.0019
    CHARGE:  cpu time    0.6442: real time    0.6454
    MIXING:  cpu time    0.0107: real time    0.0107
    --------------------------------------------
      LOOP:  cpu time   27.9833: real time   28.0452

 eigenvalue-minimisations  :  9064
 total energy-change (2. order) :-0.4532722E+02  (-0.3636490E+02)
 number of electron     143.9997295 magnetization 
 augmentation part       -1.0314146 magnetization 

 Broyden mixing:
  rms(total) = 0.13824E+02    rms(broyden)= 0.13824E+02
  rms(prec ) = 0.14874E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3108
  3.9349  0.8620  0.8620  0.5878  0.4475  0.4475  0.2198  0.2198  0.2639  0.2639
  0.2783  0.2783  0.2447  0.2447  0.1928  0.2272  0.2272  0.2185  0.1459  0.1459
  0.1509  0.1509  0.1234  0.1234  0.1054  0.0728  0.0728  0.0612  0.0492  0.0492
  0.0051  0.0086  0.0816  0.0630  0.0226  0.0320  0.0137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    275779.96218947
  -Hartree energ DENC   =   -283925.64754121
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -26.58411149
  PAW double counting   =      8103.45300897    -7718.98514050
  entropy T*S    EENTRO =        -0.01303423
  eigenvalues    EBANDS =     -1512.26516187
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -123.81878719 eV

  energy without entropy =     -123.80575297  energy(sigma->0) =     -123.81227008


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




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


    POTLOK:  cpu time    0.0930: real time    0.0932
    SETDIJ:  cpu time    0.2075: real time    0.2077
     EDDAV:  cpu time   26.5395: real time   26.5945
       DOS:  cpu time    0.0018: real time    0.0018
    CHARGE:  cpu time    0.5462: real time    0.5473
    MIXING:  cpu time    0.0099: real time    0.0099
    --------------------------------------------
      LOOP:  cpu time   27.3979: real time   27.4544

 eigenvalue-minimisations  :  8456
 total energy-change (2. order) : 0.8132516E+01  (-0.6823927E+01)
 number of electron     143.9999985 magnetization 
 augmentation part       -1.0276355 magnetization 

 Broyden mixing:
  rms(total) = 0.14222E+02    rms(broyden)= 0.14222E+02
  rms(prec ) = 0.15267E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3328
  4.5159  0.9542  0.9542  0.5912  0.4701  0.4701  0.2198  0.2198  0.3141  0.3141
  0.2643  0.2643  0.1928  0.2424  0.2424  0.2475  0.2475  0.2231  0.2231  0.1459
  0.1459  0.1509  0.1509  0.1234  0.1234  0.1054  0.0728  0.0728  0.0612  0.0492
  0.0492  0.0051  0.0086  0.0816  0.0630  0.0226  0.0320  0.0137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    275779.96218947
  -Hartree energ DENC   =   -284159.79824222
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -26.45361261
  PAW double counting   =      8348.15737990    -7964.32488866
  entropy T*S    EENTRO =        -0.01223585
  eigenvalues    EBANDS =     -1269.47786473
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -115.68627104 eV

  energy without entropy =     -115.67403518  energy(sigma->0) =     -115.68015311


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




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


    POTLOK:  cpu time    0.0842: real time    0.0843
    SETDIJ:  cpu time    0.2076: real time    0.2098
     EDDAV:  cpu time   27.0556: real time   27.1099
       DOS:  cpu time    0.0018: real time    0.0018
    CHARGE:  cpu time    0.6409: real time    0.6421
    MIXING:  cpu time    0.0115: real time    0.0115
    --------------------------------------------
      LOOP:  cpu time   28.0017: real time   28.0595

 eigenvalue-minimisations  :  9760
 total energy-change (2. order) :-0.1401885E+02  (-0.6915501E+01)
 number of electron     144.0006953 magnetization 
 augmentation part       -2.3171793 magnetization 

 Broyden mixing:
  rms(total) = 0.12384E+02    rms(broyden)= 0.12384E+02
  rms(prec ) = 0.13280E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3255
  4.4348  0.9770  0.9770  0.5917  0.4730  0.4730  0.2198  0.2198  0.3151  0.3151
  0.2643  0.2643  0.1928  0.2418  0.2418  0.2463  0.2463  0.2230  0.2230  0.1459
  0.1459  0.1509  0.1509  0.1234  0.1234  0.1054  0.0728  0.0728  0.0612  0.0492
  0.0492  0.0051  0.0086  0.0816  0.0630  0.0226  0.0320  0.0137  0.0768

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    275779.96218947
  -Hartree energ DENC   =   -284077.40935453
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -26.48856497
  PAW double counting   =      8450.74188520    -8067.18117563
  entropy T*S    EENTRO =        -0.01696012
  eigenvalues    EBANDS =     -1365.57414267
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -129.70511959 eV

  energy without entropy =     -129.68815947  energy(sigma->0) =     -129.69663953


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




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


    POTLOK:  cpu time    0.0943: real time    0.0945
    SETDIJ:  cpu time    0.2132: real time    0.2134
     EDDAV:  cpu time   26.3282: real time   26.3816
       DOS:  cpu time    0.0017: real time    0.0017
    CHARGE:  cpu time    0.6430: real time    0.6442
    MIXING:  cpu time    0.0124: real time    0.0124
    --------------------------------------------
      LOOP:  cpu time   27.2928: real time   27.3477

 eigenvalue-minimisations  :  8840
 total energy-change (2. order) : 0.3361867E+02  (-0.3525961E+01)
 number of electron     144.0004539 magnetization 
 augmentation part       -2.8973089 magnetization 

 Broyden mixing:
  rms(total) = 0.11696E+02    rms(broyden)= 0.11696E+02
  rms(prec ) = 0.12182E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3616
  5.3927  1.0222  1.0222  0.5927  0.4919  0.4919  0.3950  0.3950  0.2198  0.2198
  0.3030  0.3030  0.2637  0.2637  0.1928  0.2432  0.2432  0.2421  0.2421  0.2238
  0.2238  0.1459  0.1459  0.1509  0.1509  0.1234  0.1234  0.1054  0.0728  0.0728
  0.0612  0.0492  0.0492  0.0051  0.0086  0.0816  0.0630  0.0226  0.0320  0.0137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    275779.96218947
  -Hartree energ DENC   =   -284064.67744053
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -26.49779404
  PAW double counting   =      8487.07387740    -8103.72052035
  entropy T*S    EENTRO =        -0.01540715
  eigenvalues    EBANDS =     -1344.47235989
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -96.08645143 eV

  energy without entropy =      -96.07104428  energy(sigma->0) =      -96.07874786


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




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


    POTLOK:  cpu time    0.0945: real time    0.0968
    SETDIJ:  cpu time    0.2065: real time    0.2068
     EDDAV:  cpu time   24.6845: real time   24.7358
       DOS:  cpu time    0.0018: real time    0.0018
    CHARGE:  cpu time    0.6278: real time    0.6292
    MIXING:  cpu time    0.0115: real time    0.0115
    --------------------------------------------
      LOOP:  cpu time   25.6265: real time   25.6819

 eigenvalue-minimisations  :  8096
 total energy-change (2. order) :-0.1190049E+02  (-0.4840927E+00)
 number of electron     144.0000822 magnetization 
 augmentation part       -2.3364289 magnetization 

 Broyden mixing:
  rms(total) = 0.12379E+02    rms(broyden)= 0.12379E+02
  rms(prec ) = 0.13082E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3558
  5.4385  1.0302  1.0302  0.5929  0.4933  0.4933  0.4082  0.4082  0.2198  0.2198
  0.3042  0.3042  0.2638  0.2638  0.1928  0.2432  0.2432  0.2431  0.2431  0.2238
  0.2238  0.1459  0.1459  0.1509  0.1509  0.1234  0.1234  0.1054  0.0728  0.0728
  0.0612  0.0492  0.0492  0.0051  0.0086  0.0816  0.0630  0.0226  0.0320  0.0137
  0.0278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    275779.96218947
  -Hartree energ DENC   =   -284013.16758004
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -26.51445082
  PAW double counting   =      8504.01008382    -8120.69709249
  entropy T*S    EENTRO =        -0.02559648
  eigenvalues    EBANDS =     -1407.81550092
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -107.98694379 eV

  energy without entropy =     -107.96134732  energy(sigma->0) =     -107.97414555


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




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


    POTLOK:  cpu time    0.0934: real time    0.0943
    SETDIJ:  cpu time    0.2046: real time    0.2048
     EDDAV:  cpu time   24.6175: real time   24.6677
       DOS:  cpu time    0.0050: real time    0.0050
    CHARGE:  cpu time    0.8079: real time    0.8094
    MIXING:  cpu time    0.0144: real time    0.0144
    --------------------------------------------
      LOOP:  cpu time   25.7429: real time   25.7956

 eigenvalue-minimisations  :  8128
 total energy-change (2. order) :-0.3237560E+01  (-0.5215111E-01)
 number of electron     144.0000193 magnetization 
 augmentation part       -2.2480231 magnetization 

 Broyden mixing:
  rms(total) = 0.12478E+02    rms(broyden)= 0.12478E+02
  rms(prec ) = 0.13226E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3515
  5.4416  1.0339  1.0339  0.5931  0.4898  0.4898  0.4158  0.4158  0.2198  0.2198
  0.3031  0.3031  0.2638  0.2638  0.1928  0.2433  0.2433  0.2425  0.2425  0.2238
  0.2238  0.1459  0.1459  0.1509  0.1509  0.1234  0.1234  0.1054  0.0728  0.0728
  0.0612  0.0492  0.0492  0.0816  0.0630  0.0051  0.0086  0.0226  0.0320  0.0923
  0.0923  0.0137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    275779.96218947
  -Hartree energ DENC   =   -284027.51720319
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -26.49202337
  PAW double counting   =      8527.07858771    -8143.81258194
  entropy T*S    EENTRO =        -0.02350883
  eigenvalues    EBANDS =     -1396.68096696
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -111.22450343 eV

  energy without entropy =     -111.20099461  energy(sigma->0) =     -111.21274902


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




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


    POTLOK:  cpu time    0.1073: real time    0.1076
    SETDIJ:  cpu time    0.4888: real time    0.4893
     EDDAV:  cpu time   26.3469: real time   26.4015
       DOS:  cpu time    0.0018: real time    0.0018
    CHARGE:  cpu time    0.6207: real time    0.6218
    MIXING:  cpu time    0.0127: real time    0.0128
    --------------------------------------------
      LOOP:  cpu time   27.5782: real time   27.6347

 eigenvalue-minimisations  :  8912
 total energy-change (2. order) :-0.2975208E+01  (-0.3975401E+01)
 number of electron     144.0008422 magnetization 
 augmentation part       -2.9762006 magnetization 

 Broyden mixing:
  rms(total) = 0.12257E+02    rms(broyden)= 0.12257E+02
  rms(prec ) = 0.12838E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3542
  5.4981  1.0344  1.0344  0.5934  0.4764  0.4764  0.4265  0.4265  0.2198  0.2198
  0.3073  0.3073  0.1928  0.2636  0.2636  0.2430  0.2430  0.2280  0.2280  0.2446
  0.2446  0.2240  0.2240  0.1459  0.1459  0.1509  0.1509  0.1234  0.1234  0.0728
  0.0728  0.0612  0.0492  0.0492  0.0051  0.0086  0.1054  0.1336  0.0816  0.0630
  0.0226  0.0320  0.0137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    275779.96218947
  -Hartree energ DENC   =   -283730.31014105
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -26.63713898
  PAW double counting   =      8558.04691129    -8174.88656383
  entropy T*S    EENTRO =        -0.01607855
  eigenvalues    EBANDS =     -1696.61989345
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -114.19971145 eV

  energy without entropy =     -114.18363289  energy(sigma->0) =     -114.19167217


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




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


    POTLOK:  cpu time    0.0956: real time    0.0959
    SETDIJ:  cpu time    0.2048: real time    0.2050
     EDDAV:  cpu time   23.9101: real time   23.9605
       DOS:  cpu time    0.0016: real time    0.0016
    CHARGE:  cpu time    0.6481: real time    0.6494
    MIXING:  cpu time    0.0125: real time    0.0125
    --------------------------------------------
      LOOP:  cpu time   24.8727: real time   24.9248

 eigenvalue-minimisations  :  7760
 total energy-change (2. order) :-0.9816445E+00  (-0.5995403E-01)
 number of electron     144.0003727 magnetization 
 augmentation part       -2.8598734 magnetization 

 Broyden mixing:
  rms(total) = 0.12402E+02    rms(broyden)= 0.12402E+02
  rms(prec ) = 0.13020E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3590
  5.5824  1.0367  1.0367  0.5923  0.5070  0.5070  0.3587  0.4380  0.4380  0.2198
  0.2198  0.1928  0.3102  0.3102  0.2639  0.2639  0.2428  0.2428  0.2556  0.2383
  0.2244  0.2244  0.2228  0.2228  0.1459  0.1459  0.1509  0.1509  0.1672  0.1234
  0.1234  0.1054  0.0728  0.0728  0.0612  0.0492  0.0492  0.0051  0.0086  0.0816
  0.0630  0.0226  0.0320  0.0137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    275779.96218947
  -Hartree energ DENC   =   -283737.73037651
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -26.62810496
  PAW double counting   =      8566.87534590    -8183.73618783
  entropy T*S    EENTRO =        -0.01769027
  eigenvalues    EBANDS =     -1690.16753544
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -115.18135598 eV

  energy without entropy =     -115.16366570  energy(sigma->0) =     -115.17251084


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




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


    POTLOK:  cpu time    0.0925: real time    0.0947
    SETDIJ:  cpu time    0.2116: real time    0.2119
     EDDAV:  cpu time   27.2794: real time   27.3386
       DOS:  cpu time    0.0065: real time    0.0065
    CHARGE:  cpu time    0.6794: real time    0.6806
    MIXING:  cpu time    0.0127: real time    0.0127
    --------------------------------------------
      LOOP:  cpu time   28.2821: real time   28.3450

 eigenvalue-minimisations  :  9016
 total energy-change (2. order) : 0.1192444E+02  (-0.8303780E+00)
 number of electron     144.0002735 magnetization 
 augmentation part       -3.6077606 magnetization 

 Broyden mixing:
  rms(total) = 0.11604E+02    rms(broyden)= 0.11604E+02
  rms(prec ) = 0.12047E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3697
  5.6844  1.0656  1.0656  0.5941  0.5416  0.5416  0.5207  0.5207  0.3888  0.3888
  0.2198  0.2198  0.1928  0.3138  0.3138  0.2639  0.2639  0.2737  0.2434  0.2434
  0.2340  0.2248  0.2248  0.2127  0.2127  0.1459  0.1459  0.1893  0.1509  0.1509
  0.1234  0.1234  0.1054  0.0728  0.0728  0.0612  0.0492  0.0492  0.0051  0.0086
  0.0816  0.0630  0.0226  0.0320  0.0137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    275779.96218947
  -Hartree energ DENC   =   -283787.60254772
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -26.58958269
  PAW double counting   =      8593.11011091    -8210.02324628
  entropy T*S    EENTRO =        -0.01295217
  eigenvalues    EBANDS =     -1628.36189289
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -103.25691770 eV

  energy without entropy =     -103.24396554  energy(sigma->0) =     -103.25044162


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




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


    POTLOK:  cpu time    0.1092: real time    0.1095
    SETDIJ:  cpu time    0.2222: real time    0.2226
     EDDAV:  cpu time   27.2484: real time   27.3049
       DOS:  cpu time    0.0017: real time    0.0017
    CHARGE:  cpu time    0.5909: real time    0.5920
    MIXING:  cpu time    0.0138: real time    0.0139
    --------------------------------------------
      LOOP:  cpu time   28.1864: real time   28.2447

 eigenvalue-minimisations  :  9376
 total energy-change (2. order) :-0.1803684E+02  (-0.3909735E+00)
 number of electron     143.9999899 magnetization 
 augmentation part       -3.0875761 magnetization 

 Broyden mixing:
  rms(total) = 0.12235E+02    rms(broyden)= 0.12235E+02
  rms(prec ) = 0.12881E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3717
  5.7318  1.0908  1.0908  0.5943  0.6259  0.6259  0.5348  0.5348  0.3986  0.3986
  0.2198  0.2198  0.1928  0.3154  0.3154  0.2639  0.2639  0.2425  0.2425  0.2263
  0.2263  0.2705  0.2247  0.2247  0.2344  0.1459  0.1459  0.0612  0.0492  0.0492
  0.0728  0.0728  0.1234  0.1234  0.1509  0.1509  0.1570  0.1570  0.1054  0.0051
  0.0086  0.0816  0.0630  0.0226  0.0320  0.0137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    275779.96218947
  -Hartree energ DENC   =   -283812.02644361
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -26.54018472
  PAW double counting   =      8615.40756610    -8232.41403081
  entropy T*S    EENTRO =        -0.01459540
  eigenvalues    EBANDS =     -1621.92926270
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -121.29375801 eV

  energy without entropy =     -121.27916261  energy(sigma->0) =     -121.28646031


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




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


    POTLOK:  cpu time    0.0955: real time    0.0956
    SETDIJ:  cpu time    0.2063: real time    0.2065
     EDDAV:  cpu time   26.0832: real time   26.1408
       DOS:  cpu time    0.0017: real time    0.0017
    CHARGE:  cpu time    0.6646: real time    0.6659
    MIXING:  cpu time    0.0137: real time    0.0138
    --------------------------------------------
      LOOP:  cpu time   27.0650: real time   27.1242

 eigenvalue-minimisations  :  8504
 total energy-change (2. order) : 0.2292581E+01  (-0.5285743E+00)
 number of electron     144.0001789 magnetization 
 augmentation part       -3.5982282 magnetization 

 Broyden mixing:
  rms(total) = 0.11984E+02    rms(broyden)= 0.11984E+02
  rms(prec ) = 0.12573E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3795
  5.7598  1.1187  1.1187  0.7107  0.7107  0.5945  0.5519  0.5519  0.4245  0.4245
  0.2198  0.2198  0.1928  0.3173  0.3173  0.2644  0.2644  0.2637  0.2637  0.2775
  0.2430  0.2430  0.2247  0.2247  0.2331  0.2124  0.2124  0.1459  0.1459  0.2015
  0.1509  0.1509  0.1234  0.1234  0.1054  0.0728  0.0728  0.0612  0.0492  0.0492
  0.0051  0.0086  0.0816  0.0630  0.0226  0.0320  0.0137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    275779.96218947
  -Hartree energ DENC   =   -283966.19268901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -26.38011980
  PAW double counting   =      8701.10767717    -8318.32713018
  entropy T*S    EENTRO =        -0.01902308
  eigenvalues    EBANDS =     -1465.41308497
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -119.00117673 eV

  energy without entropy =     -118.98215365  energy(sigma->0) =     -118.99166519


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




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


    POTLOK:  cpu time    0.0930: real time    0.0939
    SETDIJ:  cpu time    0.2135: real time    0.2165
     EDDAV:  cpu time   25.8854: real time   25.9415
       DOS:  cpu time    0.0017: real time    0.0017
    CHARGE:  cpu time    0.6486: real time    0.6498
    MIXING:  cpu time    0.0134: real time    0.0134
    --------------------------------------------
      LOOP:  cpu time   26.8556: real time   26.9169

 eigenvalue-minimisations  :  8616
 total energy-change (2. order) : 0.8808428E+01  (-0.4748375E+00)
 number of electron     144.0002733 magnetization 
 augmentation part       -3.3302869 magnetization 

 Broyden mixing:
  rms(total) = 0.11245E+02    rms(broyden)= 0.11245E+02
  rms(prec ) = 0.11783E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4232
  5.9740  1.6866  1.6866  0.8286  0.8286  0.5947  0.6821  0.6821  0.4750  0.4750
  0.2198  0.2198  0.1928  0.3358  0.3358  0.2639  0.2639  0.2815  0.2815  0.2936
  0.2936  0.2428  0.2428  0.2740  0.2740  0.2261  0.2261  0.2279  0.2279  0.1459
  0.1459  0.1509  0.1509  0.1234  0.1234  0.1054  0.0728  0.0728  0.0612  0.0492
  0.0492  0.0051  0.0086  0.0816  0.0630  0.0226  0.0320  0.0137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    275779.96218947
  -Hartree energ DENC   =   -284049.09188005
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -26.29745781
  PAW double counting   =      8752.27306129    -8369.63148370
  entropy T*S    EENTRO =        -0.01901890
  eigenvalues    EBANDS =     -1373.64916281
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -110.19274885 eV

  energy without entropy =     -110.17372995  energy(sigma->0) =     -110.18323940


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




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


    POTLOK:  cpu time    0.0876: real time    0.0903
    SETDIJ:  cpu time    0.2062: real time    0.2110
     EDDAV:  cpu time   27.9949: real time   28.0536
       DOS:  cpu time    0.0017: real time    0.0017
    CHARGE:  cpu time    0.6378: real time    0.6391
    MIXING:  cpu time    0.0156: real time    0.0156
    --------------------------------------------
      LOOP:  cpu time   28.9438: real time   29.0113

 eigenvalue-minimisations  :  9584
 total energy-change (2. order) :-0.1632781E+02  (-0.8132282E+01)
 number of electron     144.0016221 magnetization 
 augmentation part       -5.7028289 magnetization 

 Broyden mixing:
  rms(total) = 0.89614E+01    rms(broyden)= 0.89614E+01
  rms(prec ) = 0.96201E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4287
  5.6631  1.9677  1.9677  0.8143  0.8143  0.7276  0.7276  0.5947  0.4937  0.4937
  0.2198  0.2198  0.3639  0.3639  0.1928  0.3252  0.3252  0.2639  0.2639  0.2742
  0.2742  0.2426  0.2426  0.2713  0.2606  0.2606  0.2263  0.2263  0.2276  0.2207
  0.1459  0.1459  0.1509  0.1509  0.1234  0.1234  0.1054  0.0728  0.0728  0.0612
  0.0492  0.0492  0.0051  0.0086  0.0816  0.0630  0.0226  0.0320  0.0137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    275779.96218947
  -Hartree energ DENC   =   -284193.15607271
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.85865224
  PAW double counting   =      9145.86209014    -8764.23523265
  entropy T*S    EENTRO =        -0.01095084
  eigenvalues    EBANDS =     -1245.34493647
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -126.52056162 eV

  energy without entropy =     -126.50961078  energy(sigma->0) =     -126.51508620


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




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


    POTLOK:  cpu time    0.0932: real time    0.0950
    SETDIJ:  cpu time    0.2050: real time    0.2053
     EDDAV:  cpu time   29.6884: real time   29.7519
       DOS:  cpu time    0.0016: real time    0.0016
    CHARGE:  cpu time    0.5931: real time    0.5943
    MIXING:  cpu time    0.0147: real time    0.0147
    --------------------------------------------
      LOOP:  cpu time   30.5960: real time   30.6628

 eigenvalue-minimisations  :  9544
 total energy-change (2. order) :-0.6234998E+02  (-0.2886188E+02)
 number of electron     145.0946621 magnetization 
 augmentation part       -7.6193759 magnetization 

 Broyden mixing:
  rms(total) = 0.91353E+01    rms(broyden)= 0.91353E+01
  rms(prec ) = 0.10783E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4163
  4.4570  2.2120  2.2120  0.7992  0.7992  0.7802  0.7802  0.5947  0.5063  0.5063
  0.3925  0.3925  0.2198  0.2198  0.1928  0.3409  0.3409  0.2639  0.2639  0.2742
  0.2742  0.2910  0.2910  0.2709  0.2709  0.2427  0.2427  0.2263  0.2263  0.2261
  0.2261  0.1459  0.1459  0.1509  0.1509  0.1234  0.1234  0.1054  0.0728  0.0728
  0.0612  0.0492  0.0492  0.0051  0.0086  0.0816  0.0630  0.0226  0.0320  0.0137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    275779.96218947
  -Hartree energ DENC   =   -284417.87436963
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.48541184
  PAW double counting   =      9529.92360287    -9148.80733347
  entropy T*S    EENTRO =        -0.00949647
  eigenvalues    EBANDS =     -1082.84072421
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -188.87053962 eV

  energy without entropy =     -188.86104314  energy(sigma->0) =     -188.86579138


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




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


    POTLOK:  cpu time    0.0996: real time    0.1019
    SETDIJ:  cpu time    0.2109: real time    0.2112
     EDDAV:  cpu time   26.8574: real time   26.9148
       DOS:  cpu time    0.0016: real time    0.0016
    CHARGE:  cpu time    0.6310: real time    0.6324
    MIXING:  cpu time    0.0144: real time    0.0144
    --------------------------------------------
      LOOP:  cpu time   27.8149: real time   27.8762

 eigenvalue-minimisations  :  9000
 total energy-change (2. order) :-0.7909346E+03  (-0.7182139E+03)
 number of electron     145.8258708 magnetization 
 augmentation part       -6.9837464 magnetization 

 Broyden mixing:
  rms(total) = 0.92252E+01    rms(broyden)= 0.92251E+01
  rms(prec ) = 0.10383E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4125
  4.5882  2.2082  2.2082  0.7957  0.7957  0.7828  0.7828  0.5947  0.5063  0.5063
  0.3955  0.3955  0.2198  0.2198  0.1928  0.3360  0.3360  0.2639  0.2639  0.2742
  0.2742  0.2878  0.2878  0.2741  0.2741  0.2427  0.2427  0.2263  0.2263  0.2263
  0.2263  0.1459  0.1459  0.1509  0.1509  0.1234  0.1234  0.0728  0.0728  0.0612
  0.0492  0.0492  0.0051  0.0086  0.1054  0.0816  0.0630  0.0226  0.0320  0.0137
  0.1049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    275779.96218947
  -Hartree energ DENC   =   -284065.83192569
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -23.82523906
  PAW double counting   =      9325.80473702    -8944.08828600
  entropy T*S    EENTRO =        -0.01232575
  eigenvalues    EBANDS =     -2228.07531694
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -979.80516329 eV

  energy without entropy =     -979.79283754  energy(sigma->0) =     -979.79900041


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




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


    POTLOK:  cpu time    0.0956: real time    0.0975
    SETDIJ:  cpu time    0.2196: real time    0.2198
     EDDAV:  cpu time   28.0209: real time   28.0814
       DOS:  cpu time    0.0016: real time    0.0016
    CHARGE:  cpu time    0.6467: real time    0.6481
    MIXING:  cpu time    0.0164: real time    0.0165
    --------------------------------------------
      LOOP:  cpu time   29.0008: real time   29.0649

 eigenvalue-minimisations  :  9544
 total energy-change (2. order) : 0.8454336E+03  (-0.2179399E+02)
 number of electron     144.8697617 magnetization 
 augmentation part       -6.9213414 magnetization 

 Broyden mixing:
  rms(total) = 0.87809E+01    rms(broyden)= 0.87809E+01
  rms(prec ) = 0.99893E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4086
  4.4815  2.2420  2.2420  0.8076  0.8076  0.7939  0.7939  0.5947  0.5041  0.5041
  0.4108  0.4108  0.2198  0.2198  0.1928  0.3422  0.3422  0.2639  0.2639  0.2754
  0.2754  0.2873  0.2873  0.2427  0.2427  0.2798  0.2798  0.2263  0.2263  0.2520
  0.1459  0.1459  0.2283  0.2226  0.1509  0.1509  0.1234  0.1234  0.1054  0.0728
  0.0728  0.0492  0.0492  0.0612  0.0816  0.0051  0.0086  0.0630  0.0226  0.0320
  0.0137  0.0070

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    275779.96218947
  -Hartree energ DENC   =   -284067.54688912
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -22.47304280
  PAW double counting   =      9327.10843233    -8945.39471804
  entropy T*S    EENTRO =        -0.01449907
  eigenvalues    EBANDS =     -1382.27405955
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -134.37158312 eV

  energy without entropy =     -134.35708405  energy(sigma->0) =     -134.36433359


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




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


    POTLOK:  cpu time    0.0983: real time    0.0984
    SETDIJ:  cpu time    0.2059: real time    0.2062
     EDDAV:  cpu time   30.0796: real time   30.1431
       DOS:  cpu time    0.0015: real time    0.0015
    CHARGE:  cpu time    0.6301: real time    0.6313
    MIXING:  cpu time    0.0160: real time    0.0160
    --------------------------------------------
      LOOP:  cpu time   31.0314: real time   31.0964

 eigenvalue-minimisations  : 10456
 total energy-change (2. order) :-0.4242551E+02  (-0.1792300E+02)
 number of electron     147.7749010 magnetization 
 augmentation part       -7.6063342 magnetization 

 Broyden mixing:
  rms(total) = 0.96531E+01    rms(broyden)= 0.96526E+01
  rms(prec ) = 0.11030E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4064
  4.4780  2.2160  2.2160  0.7946  0.7946  0.8044  0.8044  0.5947  0.5112  0.5112
  0.4231  0.4231  0.2198  0.2198  0.3497  0.3497  0.2518  0.1928  0.2639  0.2639
  0.2751  0.2751  0.2962  0.2962  0.2829  0.2829  0.2427  0.2427  0.2730  0.2263
  0.2263  0.2257  0.2257  0.1459  0.1459  0.1509  0.1509  0.1234  0.1234  0.1054
  0.0728  0.0728  0.0612  0.0492  0.0492  0.0051  0.0086  0.0816  0.0630  0.0226
  0.0320  0.0137  0.0095

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    275779.96218947
  -Hartree energ DENC   =   -283936.94600305
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.22626850
  PAW double counting   =      9313.98497442    -8932.20593163
  entropy T*S    EENTRO =        -0.01453167
  eigenvalues    EBANDS =     -1553.61252922
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -176.79709651 eV

  energy without entropy =     -176.78256484  energy(sigma->0) =     -176.78983068


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




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


    POTLOK:  cpu time    0.0979: real time    0.1007
    SETDIJ:  cpu time    0.2064: real time    0.2085
     EDDAV:  cpu time   27.9199: real time   27.9801
       DOS:  cpu time    0.0019: real time    0.0019
    CHARGE:  cpu time    0.6490: real time    0.6504
    MIXING:  cpu time    0.0173: real time    0.0173
    --------------------------------------------
      LOOP:  cpu time   28.8924: real time   28.9590

 eigenvalue-minimisations  :  9432
 total energy-change (2. order) :-0.1981945E+04  (-0.2019274E+04)
 number of electron     145.5395828 magnetization 
 augmentation part       -7.4473708 magnetization 

 Broyden mixing:
  rms(total) = 0.99595E+01    rms(broyden)= 0.99593E+01
  rms(prec ) = 0.11246E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3984
  4.4639  2.2425  2.2425  0.8046  0.8046  0.7925  0.7925  0.5947  0.5081  0.5081
  0.4212  0.4212  0.2198  0.2198  0.3493  0.3493  0.1928  0.2639  0.2639  0.2750
  0.2750  0.3034  0.3034  0.2837  0.2837  0.2427  0.2427  0.2728  0.2263  0.2263
  0.2257  0.2257  0.1459  0.1459  0.1480  0.1509  0.1509  0.1234  0.1234  0.1054
  0.0728  0.0728  0.0612  0.0492  0.0492  0.0816  0.0630  0.0051  0.0086  0.0226
  0.0320  0.0358  0.0137  0.0095

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    275779.96218947
  -Hartree energ DENC   =   -283949.68408549
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.71005480
  PAW double counting   =      9314.72036162    -8932.94494737
  entropy T*S    EENTRO =        -0.01233572
  eigenvalues    EBANDS =     -3528.33461151
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2158.74248013 eV

  energy without entropy =    -2158.73014441  energy(sigma->0) =    -2158.73631227


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




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


    POTLOK:  cpu time    0.0988: real time    0.0990
    SETDIJ:  cpu time    0.2058: real time    0.2060
     EDDAV:  cpu time   28.5423: real time   28.6038
       DOS:  cpu time    0.0017: real time    0.0017
    CHARGE:  cpu time    0.6026: real time    0.6037
    MIXING:  cpu time    0.0174: real time    0.0175
    --------------------------------------------
      LOOP:  cpu time   29.4685: real time   29.5315

 eigenvalue-minimisations  :  9736
 total energy-change (2. order) : 0.1294561E+04  (-0.2119240E+03)
 number of electron     148.2018425 magnetization 
 augmentation part       -7.7226553 magnetization 

 Broyden mixing:
  rms(total) = 0.11009E+02    rms(broyden)= 0.11009E+02
  rms(prec ) = 0.12268E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3927
  4.3866  2.2539  2.2539  0.8022  0.8022  0.7929  0.7929  0.5947  0.5080  0.5080
  0.4134  0.4134  0.2198  0.2198  0.3474  0.3474  0.1928  0.2639  0.2639  0.2749
  0.2749  0.2971  0.2971  0.2832  0.2832  0.2792  0.2427  0.2427  0.2263  0.2263
  0.2257  0.2257  0.1459  0.1459  0.1624  0.1624  0.1509  0.1509  0.1234  0.1234
  0.1054  0.0728  0.0728  0.0612  0.0492  0.0492  0.0816  0.0051  0.0086  0.0630
  0.0226  0.0137  0.0320  0.0095  0.0325

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    275779.96218947
  -Hartree energ DENC   =   -283884.83354047
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -22.94010010
  PAW double counting   =      9399.33781484    -9017.68997662
  entropy T*S    EENTRO =        -0.01097412
  eigenvalues    EBANDS =     -2294.26827695
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -864.18186028 eV

  energy without entropy =     -864.17088616  energy(sigma->0) =     -864.17637322


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




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


    POTLOK:  cpu time    0.0983: real time    0.0985
    SETDIJ:  cpu time    0.2259: real time    0.2262
     EDDAV:  cpu time   29.2319: real time   29.2957
       DOS:  cpu time    0.0018: real time    0.0018
    CHARGE:  cpu time    0.6804: real time    0.6818
    MIXING:  cpu time    0.0178: real time    0.0179
    --------------------------------------------
      LOOP:  cpu time   30.2560: real time   30.3218

 eigenvalue-minimisations  :  9904
 total energy-change (2. order) :-0.1497231E+05  (-0.1565296E+05)
 number of electron     147.1761677 magnetization 
 augmentation part       -7.7933094 magnetization 

 Broyden mixing:
  rms(total) = 0.20868E+02    rms(broyden)= 0.20868E+02
  rms(prec ) = 0.21622E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3854
  4.3260  2.2723  2.2723  0.7989  0.7989  0.7940  0.7940  0.5947  0.5063  0.5063
  0.4078  0.4078  0.2198  0.2198  0.3457  0.3457  0.1928  0.2639  0.2639  0.2748
  0.2748  0.2953  0.2953  0.2836  0.2836  0.2427  0.2427  0.2795  0.2263  0.2263
  0.2257  0.2257  0.1459  0.1459  0.1523  0.1523  0.1509  0.1509  0.1234  0.1234
  0.1054  0.0728  0.0728  0.0612  0.0492  0.0492  0.0816  0.0630  0.0051  0.0086
  0.0226  0.0320  0.0409  0.0137  0.0095  0.0419

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    275779.96218947
  -Hartree energ DENC   =   -283936.99565165
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.82436143
  PAW double counting   =      9402.61422506    -9021.00377204
  entropy T*S    EENTRO =        -0.01039065
  eigenvalues    EBANDS =    -17219.49557335
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =    -15836.49233092 eV

  energy without entropy =   -15836.48194026  energy(sigma->0) =   -15836.48713559


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




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


    POTLOK:  cpu time    0.1017: real time    0.1019
    SETDIJ:  cpu time    0.2034: real time    0.2051
     EDDAV:  cpu time   29.2547: real time   29.3166
       DOS:  cpu time    0.0026: real time    0.0026
    CHARGE:  cpu time    0.6452: real time    0.6465
    MIXING:  cpu time    0.0181: real time    0.0181
    --------------------------------------------
      LOOP:  cpu time   30.2257: real time   30.2907

 eigenvalue-minimisations  :  9936
 total energy-change (2. order) :-0.5304598E+05  (-0.3508925E+05)
 number of electron     148.3529380 magnetization 
 augmentation part       -7.4597375 magnetization 

 Broyden mixing:
  rms(total) = 0.24145E+02    rms(broyden)= 0.24145E+02
  rms(prec ) = 0.24775E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3775
  4.2345  2.2707  2.2707  0.7976  0.7976  0.7940  0.7940  0.5947  0.5045  0.5045
  0.4060  0.4060  0.2198  0.2198  0.3444  0.3444  0.1928  0.2639  0.2639  0.2749
  0.2749  0.2835  0.2835  0.2900  0.2900  0.2427  0.2427  0.2767  0.2263  0.2263
  0.2257  0.2257  0.1459  0.1459  0.1513  0.1513  0.1509  0.1509  0.1234  0.1234
  0.1054  0.0728  0.0728  0.0816  0.0612  0.0630  0.0492  0.0492  0.0051  0.0086
  0.0226  0.0320  0.0459  0.0459  0.0137  0.0095  0.0488

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    275779.96218947
  -Hartree energ DENC   =   -283949.88492697
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -19.80221797
  PAW double counting   =      9402.43649303    -9020.82964957
  entropy T*S    EENTRO =        -0.01044662
  eigenvalues    EBANDS =    -70250.60898563
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =    -68882.47654059 eV

  energy without entropy =   -68882.46609397  energy(sigma->0) =   -68882.47131728


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




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


    POTLOK:  cpu time    0.1001: real time    0.1016
    SETDIJ:  cpu time    0.2041: real time    0.2044
     EDDAV:  cpu time   29.4900: real time   29.5532
       DOS:  cpu time    0.0017: real time    0.0017
    CHARGE:  cpu time    0.6426: real time    0.6437
    MIXING:  cpu time    0.0176: real time    0.0176
    --------------------------------------------
      LOOP:  cpu time   30.4561: real time   30.5222

 eigenvalue-minimisations  : 10056
 total energy-change (2. order) :-0.1026644E+06  (-0.1711745E+06)
 number of electron     148.3651288 magnetization 
 augmentation part       -6.8119778 magnetization 

 Broyden mixing:
  rms(total) = 0.43152E+02    rms(broyden)= 0.43152E+02
  rms(prec ) = 0.43453E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3710
  4.2331  2.2714  2.2714  0.7940  0.7940  0.7972  0.7972  0.5947  0.5046  0.5046
  0.4062  0.4062  0.2198  0.2198  0.3444  0.3444  0.1928  0.2639  0.2639  0.2749
  0.2749  0.2835  0.2835  0.2901  0.2901  0.2427  0.2427  0.2764  0.2263  0.2263
  0.2257  0.2257  0.1459  0.1459  0.1510  0.1510  0.1509  0.1509  0.1234  0.1234
  0.1054  0.0728  0.0728  0.0816  0.0612  0.0630  0.0492  0.0492  0.0051  0.0086
  0.0469  0.0469  0.0226  0.0320  0.0137  0.0485  0.0095  0.0023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    275779.96218947
  -Hartree energ DENC   =   -283948.55848594
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.55439510
  PAW double counting   =      9292.49802243    -8910.71402644
  entropy T*S    EENTRO =        -0.01071164
  eigenvalues    EBANDS =   -172918.80459594
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =   -171546.92099950 eV

  energy without entropy =  -171546.91028785  energy(sigma->0) =  -171546.91564367


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




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


    POTLOK:  cpu time    0.1002: real time    0.1004
    SETDIJ:  cpu time    0.2038: real time    0.2040
     EDDAV:  cpu time   39.3077: real time   39.4296
       DOS:  cpu time    0.0043: real time    0.0043
    CHARGE:  cpu time    1.5399: real time    1.5446
    MIXING:  cpu time    0.0408: real time    0.0409
    --------------------------------------------
      LOOP:  cpu time   41.1967: real time   41.3239

 eigenvalue-minimisations  : 10064
 total energy-change (2. order) :-0.8467403E+05  (-0.1445119E+06)
 number of electron     147.4371837 magnetization 
 augmentation part       -6.5981793 magnetization 

 Broyden mixing:
  rms(total) = 0.40745E+02    rms(broyden)= 0.40745E+02
  rms(prec ) = 0.41018E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3633
  3.9517  2.3041  2.3041  0.7981  0.7981  0.7820  0.7820  0.5947  0.5054  0.5054
  0.3953  0.3953  0.2198  0.2198  0.3391  0.3391  0.1928  0.2639  0.2639  0.2750
  0.2750  0.2750  0.2750  0.2427  0.2427  0.2212  0.2212  0.2582  0.2582  0.2438
  0.2438  0.2262  0.2262  0.2162  0.1459  0.1459  0.1509  0.1509  0.1234  0.1234
  0.0612  0.0492  0.0492  0.1054  0.0728  0.0728  0.0448  0.0051  0.0086  0.0816
  0.0805  0.0805  0.0630  0.0226  0.0320  0.0137  0.0169  0.0095  0.0702

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    275779.96218947
  -Hartree energ DENC   =   -283943.84960151
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.53351426
  PAW double counting   =      9282.85392427    -8901.03719487
  entropy T*S    EENTRO =        -0.01160158
  eigenvalues    EBANDS =   -257597.59742431
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =   -256220.95221912 eV

  energy without entropy =  -256220.94061754  energy(sigma->0) =  -256220.94641833


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




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


    POTLOK:  cpu time    0.1468: real time    0.1493
    SETDIJ:  cpu time    0.4538: real time    0.4550
     EDDAV:  cpu time   41.8859: real time   42.0085
       DOS:  cpu time    0.0031: real time    0.0032
    CHARGE:  cpu time    1.4948: real time    1.4980
    MIXING:  cpu time    0.0366: real time    0.0367
    --------------------------------------------
      LOOP:  cpu time   44.0210: real time   44.1506

 eigenvalue-minimisations  : 10424
 total energy-change (2. order) :-0.3957200E+06  (-0.5877031E+06)
 number of electron     146.6182874 magnetization 
 augmentation part       -5.4046265 magnetization 

 Broyden mixing:
  rms(total) = 0.57358E+02    rms(broyden)= 0.57358E+02
  rms(prec ) = 0.57483E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3568
  3.8903  2.3130  2.3130  0.7972  0.7972  0.7859  0.7859  0.5947  0.5060  0.5060
  0.3940  0.3940  0.2198  0.2198  0.3378  0.3378  0.1928  0.2639  0.2639  0.2749
  0.2749  0.2731  0.2731  0.2427  0.2427  0.2687  0.2687  0.2195  0.2195  0.2262
  0.2262  0.2296  0.2296  0.1459  0.1459  0.2002  0.1509  0.1509  0.1234  0.1234
  0.1054  0.0728  0.0728  0.0612  0.0492  0.0492  0.0816  0.0630  0.0830  0.0830
  0.0226  0.0320  0.0051  0.0086  0.0382  0.0382  0.0791  0.0095  0.0137  0.0152

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    275779.96218947
  -Hartree energ DENC   =   -284188.97029780
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -19.31678073
  PAW double counting   =      9182.97251209    -8800.94599238
  entropy T*S    EENTRO =        -0.00743994
  eigenvalues    EBANDS =   -653070.95137323
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =   -651940.99617885 eV

  energy without entropy =  -651940.98873891  energy(sigma->0) =  -651940.99245888


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




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


    POTLOK:  cpu time    0.1434: real time    0.1472
    SETDIJ:  cpu time    0.3710: real time    0.3746
     EDDAV:  cpu time   39.6767: real time   39.7839
       DOS:  cpu time    0.0036: real time    0.0036
    CHARGE:  cpu time    1.3222: real time    1.3252
    MIXING:  cpu time    0.0315: real time    0.0316
    --------------------------------------------
      LOOP:  cpu time   41.5485: real time   41.6661

 eigenvalue-minimisations  : 10032
 total energy-change (2. order) :-0.1573612E+07  (-0.2025413E+07)
 number of electron     146.1164400 magnetization 
 augmentation part       -4.2629950 magnetization 

 Broyden mixing:
  rms(total) = 0.75128E+02    rms(broyden)= 0.75128E+02
  rms(prec ) = 0.75182E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3509
  3.9196  2.3026  2.3026  0.7960  0.7960  0.7851  0.7851  0.5947  0.5064  0.5064
  0.3844  0.3844  0.2198  0.2198  0.1928  0.3341  0.3341  0.2639  0.2639  0.2497
  0.2497  0.2743  0.2743  0.2427  0.2427  0.2746  0.2746  0.2656  0.2656  0.2262
  0.2262  0.2263  0.2263  0.1459  0.1459  0.1509  0.1509  0.1234  0.1234  0.0728
  0.0728  0.0612  0.0492  0.0492  0.1054  0.0816  0.1158  0.1158  0.0630  0.0861
  0.0861  0.0226  0.0320  0.0051  0.0086  0.0393  0.0393  0.0095  0.0090  0.0137
  0.0151

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    275779.96218947
  -Hartree energ DENC   =   -284187.30085433
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -20.89626750
  PAW double counting   =      9181.83086535    -8799.79585786
  entropy T*S    EENTRO =        -0.00813330
  eigenvalues    EBANDS =  -2226683.53155294
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =  -2225553.47860744 eV

  energy without entropy = -2225553.47047415  energy(sigma->0) = -2225553.47454079


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




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


    POTLOK:  cpu time    0.1458: real time    0.1476
    SETDIJ:  cpu time    0.2559: real time    0.2584
     EDDAV:  cpu time   41.0378: real time   41.1631
       DOS:  cpu time    0.0039: real time    0.0039
    CHARGE:  cpu time    1.4371: real time    1.4395
    MIXING:  cpu time    0.0393: real time    0.0394
    --------------------------------------------
      LOOP:  cpu time   42.9198: real time   43.0519

 eigenvalue-minimisations  : 10424
 total energy-change (2. order) :-0.2059539E+07  (-0.4075067E+07)
 number of electron     145.0302754 magnetization 
 augmentation part       -2.9598237 magnetization 

 Broyden mixing:
  rms(total) = 0.92571E+02    rms(broyden)= 0.92571E+02
  rms(prec ) = 0.92599E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3455
  3.8383  2.2959  2.2959  0.7957  0.7957  0.7923  0.7923  0.5947  0.5103  0.5103
  0.3905  0.3905  0.2198  0.2198  0.3332  0.3332  0.1928  0.2639  0.2639  0.2744
  0.2744  0.2772  0.2772  0.2327  0.2327  0.2427  0.2427  0.2550  0.2550  0.2262
  0.2262  0.2542  0.2364  0.2166  0.1459  0.1459  0.1509  0.1509  0.1234  0.1234
  0.1054  0.0728  0.0728  0.0816  0.0612  0.0492  0.0492  0.0630  0.0934  0.0649
  0.0649  0.0320  0.0226  0.0051  0.0086  0.0346  0.0346  0.0370  0.0370  0.0095
  0.0137  0.0152

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    275779.96218947
  -Hartree energ DENC   =   -284212.28227815
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -21.82584535
  PAW double counting   =      9157.26704361    -8775.16732215
  entropy T*S    EENTRO =        -0.00766677
  eigenvalues    EBANDS =  -4286196.98065458
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =  -4285092.77353024 eV

  energy without entropy = -4285092.76586347  energy(sigma->0) = -4285092.76969686


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




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


    POTLOK:  cpu time    0.1477: real time    0.1513
    SETDIJ:  cpu time    0.4639: real time    0.4644
     EDDAV:  cpu time   41.5164: real time   41.6209
       DOS:  cpu time    0.0033: real time    0.0033
    CHARGE:  cpu time    1.3449: real time    1.3477
    MIXING:  cpu time    0.0435: real time    0.0437
    --------------------------------------------
      LOOP:  cpu time   43.5197: real time   43.6313

 eigenvalue-minimisations  : 10400
 total energy-change (2. order) : 0.4120341E+06  (-0.3377063E+07)
 number of electron     145.6859972 magnetization 
 augmentation part       -1.0832218 magnetization 

 Broyden mixing:
  rms(total) = 0.12374E+03    rms(broyden)= 0.12374E+03
  rms(prec ) = 0.12375E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3398
  3.7562  2.2984  2.2984  0.7950  0.7950  0.7977  0.7977  0.5947  0.5086  0.5086
  0.3968  0.3968  0.2198  0.2198  0.3348  0.3348  0.1928  0.2639  0.2639  0.2933
  0.2933  0.2750  0.2750  0.2712  0.2712  0.2427  0.2427  0.2625  0.2262  0.2262
  0.2275  0.2235  0.1975  0.1975  0.1459  0.1459  0.1509  0.1509  0.1234  0.1234
  0.1054  0.0728  0.0728  0.0816  0.0612  0.0492  0.0492  0.0630  0.0992  0.0618
  0.0618  0.0320  0.0226  0.0444  0.0444  0.0051  0.0086  0.0350  0.0350  0.0269
  0.0095  0.0137  0.0150

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    275779.96218947
  -Hartree energ DENC   =   -284209.98440386
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -23.86186993
  PAW double counting   =      9135.02729887    -8752.89990129
  entropy T*S    EENTRO =        -0.00464163
  eigenvalues    EBANDS =  -3874163.19126295
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =  -3873058.69158765 eV

  energy without entropy = -3873058.68694602  energy(sigma->0) = -3873058.68926683


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




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


    POTLOK:  cpu time    0.1474: real time    0.1518
    SETDIJ:  cpu time    0.4603: real time    0.4610
     EDDAV:  cpu time   42.2606: real time   42.3863
       DOS:  cpu time    0.0037: real time    0.0037
    CHARGE:  cpu time    1.5035: real time    1.5080
    MIXING:  cpu time    0.0447: real time    0.0448
    --------------------------------------------
      LOOP:  cpu time   44.4201: real time   44.5555

 eigenvalue-minimisations  : 10216
 total energy-change (2. order) :-0.5241394E+07  (-0.8570933E+07)
 number of electron     145.4413388 magnetization 
 augmentation part       -0.2064129 magnetization 

 Broyden mixing:
  rms(total) = 0.13600E+03    rms(broyden)= 0.13600E+03
  rms(prec ) = 0.13602E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3347
  3.7408  2.3001  2.3001  0.7957  0.7957  0.7969  0.7969  0.5947  0.5093  0.5093
  0.4023  0.4023  0.2198  0.2198  0.3375  0.3375  0.1928  0.2639  0.2639  0.2908
  0.2908  0.2749  0.2749  0.2717  0.2717  0.2427  0.2427  0.2612  0.2262  0.2262
  0.2279  0.2233  0.1969  0.1969  0.1459  0.1459  0.1509  0.1509  0.1234  0.1234
  0.1054  0.0728  0.0728  0.0816  0.0612  0.0492  0.0492  0.0976  0.0630  0.0626
  0.0626  0.0455  0.0455  0.0320  0.0226  0.0051  0.0086  0.0352  0.0352  0.0303
  0.0063  0.0095  0.0137  0.0151

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    275779.96218947
  -Hartree energ DENC   =   -284172.35180887
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -22.65679287
  PAW double counting   =      9138.41322291    -8756.27399180
  entropy T*S    EENTRO =        -0.00562989
  eigenvalues    EBANDS =  -9115595.76277849
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =  -9114452.41458588 eV

  energy without entropy = -9114452.40895599  energy(sigma->0) = -9114452.41177093


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




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


    POTLOK:  cpu time    0.1505: real time    0.1509
    SETDIJ:  cpu time    0.4672: real time    0.4683
     EDDAV:  cpu time   38.4483: real time   38.5584
       DOS:  cpu time    0.0017: real time    0.0017
    CHARGE:  cpu time    0.6648: real time    0.6662
    MIXING:  cpu time    0.0221: real time    0.0221
    --------------------------------------------
      LOOP:  cpu time   39.7545: real time   39.8676

 eigenvalue-minimisations  : 10760
 total energy-change (2. order) :-0.2742698E+06  (-0.8396836E+07)
 number of electron     145.4480490 magnetization 
 augmentation part        1.0874539 magnetization 

 Broyden mixing:
  rms(total) = 0.17282E+03    rms(broyden)= 0.17282E+03
  rms(prec ) = 0.17285E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3297
  3.7483  2.2959  2.2959  0.7953  0.7953  0.7969  0.7969  0.5947  0.5086  0.5086
  0.4021  0.4021  0.2198  0.2198  0.3373  0.3373  0.1928  0.2639  0.2639  0.2911
  0.2911  0.2749  0.2749  0.2726  0.2726  0.2427  0.2427  0.2611  0.2262  0.2262
  0.2272  0.2240  0.1981  0.1981  0.1459  0.1459  0.1509  0.1509  0.1234  0.1234
  0.1054  0.0728  0.0728  0.0816  0.0612  0.0492  0.0492  0.0630  0.0953  0.0627
  0.0627  0.0467  0.0467  0.0320  0.0226  0.0051  0.0086  0.0313  0.0313  0.0338
  0.0095  0.0105  0.0137  0.0075  0.0151

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    275779.96218947
  -Hartree energ DENC   =   -284176.93282548
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -23.15031741
  PAW double counting   =      9115.23980500    -8733.05458038
  entropy T*S    EENTRO =        -0.00645658
  eigenvalues    EBANDS =  -9389860.53387569
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =  -9388722.21505741 eV

  energy without entropy = -9388722.20860083  energy(sigma->0) = -9388722.21182912


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




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


    POTLOK:  cpu time    0.0943: real time    0.0948
    SETDIJ:  cpu time    0.2060: real time    0.2062
     EDDAV:  cpu time   30.3481: real time   30.4335
       DOS:  cpu time    0.0035: real time    0.0035
    CHARGE:  cpu time    0.8944: real time    0.8960
    MIXING:  cpu time    0.0286: real time    0.0286
    --------------------------------------------
      LOOP:  cpu time   31.5748: real time   31.6626

 eigenvalue-minimisations  : 10280
 total energy-change (2. order) :-0.1040228E+07  (-0.9673243E+07)
 number of electron     145.1902619 magnetization 
 augmentation part        1.1607643 magnetization 

 Broyden mixing:
  rms(total) = 0.17367E+03    rms(broyden)= 0.17367E+03
  rms(prec ) = 0.17370E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3237
  3.6374  2.3049  2.3049  0.7923  0.7923  0.7987  0.7987  0.5947  0.5107  0.5107
  0.4046  0.4046  0.2198  0.2198  0.3371  0.3371  0.1928  0.2639  0.2639  0.2752
  0.2752  0.2911  0.2911  0.2427  0.2427  0.2673  0.2673  0.2654  0.2262  0.2262
  0.2284  0.2226  0.1845  0.1845  0.1459  0.1459  0.1509  0.1509  0.1234  0.1234
  0.1054  0.0728  0.0728  0.0816  0.0997  0.0630  0.0612  0.0492  0.0492  0.0650
  0.0650  0.0523  0.0523  0.0320  0.0226  0.0051  0.0086  0.0338  0.0338  0.0315
  0.0202  0.0095  0.0143  0.0143  0.0137  0.0151

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    275779.96218947
  -Hartree energ DENC   =   -284177.18333548
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -23.15224777
  PAW double counting   =      9121.18766354    -8739.01544703
  entropy T*S    EENTRO =        -0.00480142
  eigenvalues    EBANDS = -10430088.26041307
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  = -10428950.20538810 eV

  energy without entropy =-10428950.20058668  energy(sigma->0) =-10428950.20298739


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




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


    POTLOK:  cpu time    0.1192: real time    0.1212
    SETDIJ:  cpu time    0.3382: real time    0.3388
     EDDAV:  cpu time   33.8152: real time   33.8901
       DOS:  cpu time    0.0015: real time    0.0015
    CHARGE:  cpu time    0.7212: real time    0.7227
    MIXING:  cpu time    0.0225: real time    0.0226
    --------------------------------------------
      LOOP:  cpu time   35.0179: real time   35.0969

 eigenvalue-minimisations  : 10656
 total energy-change (2. order) : 0.2825867E+07  (-0.6708588E+07)
 number of electron     145.1110162 magnetization 
 augmentation part        1.8478873 magnetization 

 Broyden mixing:
  rms(total) = 0.19266E+03    rms(broyden)= 0.19266E+03
  rms(prec ) = 0.19270E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3189
  3.6382  2.3046  2.3046  0.7987  0.7987  0.7923  0.7923  0.5947  0.5107  0.5107
  0.4046  0.4046  0.2198  0.2198  0.3370  0.3370  0.1928  0.2639  0.2639  0.2752
  0.2752  0.2911  0.2911  0.2427  0.2427  0.2673  0.2673  0.2654  0.2262  0.2262
  0.2284  0.2226  0.1846  0.1846  0.1459  0.1459  0.1509  0.1509  0.1234  0.1234
  0.1054  0.0728  0.0728  0.0816  0.0995  0.0630  0.0612  0.0492  0.0492  0.0650
  0.0650  0.0524  0.0524  0.0320  0.0226  0.0337  0.0337  0.0316  0.0051  0.0086
  0.0202  0.0143  0.0143  0.0137  0.0095  0.0002  0.0151

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    275779.96218947
  -Hartree energ DENC   =   -284154.93148059
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -23.64301433
  PAW double counting   =      9098.75727078    -8716.53901746
  entropy T*S    EENTRO =        -0.00230736
  eigenvalues    EBANDS =  -7604242.62685094
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =  -7603082.76220677 eV

  energy without entropy = -7603082.75989941  energy(sigma->0) = -7603082.76105309


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




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


    POTLOK:  cpu time    0.1007: real time    0.1009
    SETDIJ:  cpu time    0.2402: real time    0.2406
     EDDAV:  cpu time   31.6488: real time   31.7171
       DOS:  cpu time    0.0017: real time    0.0017
    CHARGE:  cpu time    0.6401: real time    0.6414
    MIXING:  cpu time    0.0224: real time    0.0224
    --------------------------------------------
      LOOP:  cpu time   32.6538: real time   32.7241

 eigenvalue-minimisations  : 10840
 total energy-change (2. order) :-0.7680983E+07  (-0.1388062E+08)
 number of electron     144.8715501 magnetization 
 augmentation part        2.4769092 magnetization 

 Broyden mixing:
  rms(total) = 0.21121E+03    rms(broyden)= 0.21121E+03
  rms(prec ) = 0.21127E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3145
  3.6611  2.3191  2.3191  0.7885  0.7885  0.7982  0.7982  0.5947  0.5110  0.5110
  0.3837  0.3837  0.2198  0.2198  0.3280  0.3280  0.1928  0.2639  0.2639  0.2740
  0.2740  0.2724  0.2724  0.2427  0.2427  0.2584  0.2498  0.2498  0.2261  0.2261
  0.2353  0.2196  0.2196  0.2150  0.1459  0.1459  0.1509  0.1509  0.1234  0.1234
  0.1054  0.1258  0.0728  0.0728  0.0816  0.0612  0.0630  0.0492  0.0492  0.0594
  0.0594  0.0601  0.0601  0.0336  0.0336  0.0334  0.0320  0.0226  0.0051  0.0086
  0.0155  0.0155  0.0195  0.0093  0.0093  0.0095  0.0137  0.0151

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    275779.96218947
  -Hartree energ DENC   =   -284153.85541071
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -23.79507223
  PAW double counting   =      9090.79581934    -8708.56609604
  entropy T*S    EENTRO =        -0.00612414
  eigenvalues    EBANDS = -15285226.44200605
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  = -15284065.64569671 eV

  energy without entropy =-15284065.63957257  energy(sigma->0) =-15284065.64263464


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




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


    POTLOK:  cpu time    0.0994: real time    0.0996
    SETDIJ:  cpu time    0.2051: real time    0.2053
     EDDAV:  cpu time   29.9898: real time   30.0515
       DOS:  cpu time    0.0016: real time    0.0016
    CHARGE:  cpu time    0.6197: real time    0.6208
    MIXING:  cpu time    0.0215: real time    0.0215
    --------------------------------------------
      LOOP:  cpu time   30.9371: real time   31.0003

 eigenvalue-minimisations  : 10528
 total energy-change (2. order) :-0.3233824E+07  (-0.1595292E+08)
 number of electron     144.7861652 magnetization 
 augmentation part        2.9372843 magnetization 

 Broyden mixing:
  rms(total) = 0.23340E+03    rms(broyden)= 0.23340E+03
  rms(prec ) = 0.23346E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3096
  3.5761  2.3365  2.3365  0.7894  0.7894  0.7982  0.7982  0.5947  0.5087  0.5087
  0.3810  0.3810  0.2198  0.2198  0.3284  0.3284  0.1928  0.2639  0.2639  0.2740
  0.2740  0.2784  0.2784  0.2427  0.2427  0.2656  0.2563  0.2563  0.2223  0.2223
  0.2261  0.2261  0.2316  0.2189  0.1459  0.1459  0.1509  0.1509  0.1234  0.1234
  0.1054  0.1174  0.0728  0.0728  0.0816  0.0612  0.0630  0.0492  0.0492  0.0575
  0.0575  0.0604  0.0604  0.0320  0.0345  0.0345  0.0312  0.0226  0.0051  0.0086
  0.0164  0.0164  0.0150  0.0137  0.0210  0.0094  0.0094  0.0042  0.0095

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    275779.96218947
  -Hartree energ DENC   =   -284163.38180313
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.21504216
  PAW double counting   =      9095.19785835    -8712.98015852
  entropy T*S    EENTRO =        -0.00629486
  eigenvalues    EBANDS = -18519040.25767190
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  = -18517889.41991908 eV

  energy without entropy =-18517889.41362422  energy(sigma->0) =-18517889.41677165


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




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


    POTLOK:  cpu time    0.0993: real time    0.1015
    SETDIJ:  cpu time    0.2046: real time    0.2049
Error EDDDAV: Call to ZHEGV failed. Returncode =  10 2  16
