 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 26 2024 21:30:50) complex          
  
 executed on             LinuxIFC date 2026.05.29  18:26:46
 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  0.324-  11 2.74  11 2.74  11 2.74
  11  0.667  0.333  0.346-  12 2.74  12 2.74  12 2.74  10 2.74  10 2.74  10 2.74
  12  0.000  0.000  0.368-  11 2.74  11 2.74  11 2.74
  13  0.667  0.333  0.408-  14 2.74  14 2.74  14 2.74  15 3.65
  14  0.333  0.667  0.430-  15 2.74  15 2.74  15 2.74  13 2.74  13 2.74  13 2.74
  15  0.667  0.333  0.452-  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  0.492-  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  0.514-  16 2.74  16 2.74  16 2.74  18 2.74  18 2.74  18 2.74
  18  0.333  0.667  0.536-  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  0.32365134
   0.66666667  0.33333333  0.34587937
   0.00000000  0.00000000  0.36810161
   0.66666667  0.33333333  0.40777651
   0.33333333  0.66666667  0.43000642
   0.66666667  0.33333333  0.45222653
   0.33333333  0.66666667  0.49171638
   0.00000000  0.00000000  0.51394815
   0.33333333  0.66666667  0.53624488
 
 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 26.60003486
   1.76963607  1.02169986 28.42689729
   0.00000000  0.00000000 30.25328377
   1.76963607  1.02169986 33.51405720
  -0.00000000  2.04339972 35.34107412
   1.76963607  1.02169986 37.16728488
  -0.00000000  2.04339972 40.41285025
   0.00000000  0.00000000 42.24001938
  -0.00000000  2.04339972 44.07252757
 


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


 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   :      10803.52 KBytes
  max/ min on nodes  :       2718.81       2681.33


 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   108740. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       5317. 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         1589
 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    0.0069: real time    0.0103


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


    POTLOK:  cpu time    0.2200: real time    0.2283
    SETDIJ:  cpu time    0.5174: real time    0.5181
     EDDAV:  cpu time   54.8122: real time   55.0224
       DOS:  cpu time    0.0051: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time   55.5548: real time   55.7740

 eigenvalue-minimisations  :  8016
 total energy-change (2. order) : 0.9457033E+03  (-0.5669374E+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  =    265891.95643259
  -Hartree energ DENC   =   -273970.34934742
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -21.75652618
  PAW double counting   =      7205.11745928    -6814.01962201
  entropy T*S    EENTRO =        -0.01106040
  eigenvalues    EBANDS =      -521.49501770
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       945.70332182 eV

  energy without entropy =      945.71438223  energy(sigma->0) =      945.70885202


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




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


     EDDAV:  cpu time   57.6604: real time   57.8809
       DOS:  cpu time    0.0047: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time   57.6651: real time   57.8856

 eigenvalue-minimisations  :  8336
 total energy-change (2. order) :-0.9106798E+03  (-0.8842627E+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  =    265891.95643259
  -Hartree energ DENC   =   -273970.34934742
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -21.75652618
  PAW double counting   =      7205.11745928    -6814.01962201
  entropy T*S    EENTRO =        -0.00972277
  eigenvalues    EBANDS =     -1432.17619083
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        35.02348632 eV

  energy without entropy =       35.03320909  energy(sigma->0) =       35.02834771


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




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


     EDDAV:  cpu time   54.2496: real time   54.4577
       DOS:  cpu time    0.0054: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time   54.2550: real time   54.4632

 eigenvalue-minimisations  :  7816
 total energy-change (2. order) :-0.9711278E+02  (-0.9402051E+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  =    265891.95643259
  -Hartree energ DENC   =   -273970.34934742
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -21.75652618
  PAW double counting   =      7205.11745928    -6814.01962201
  entropy T*S    EENTRO =        -0.01129512
  eigenvalues    EBANDS =     -1529.28739591
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -62.08929110 eV

  energy without entropy =      -62.07799599  energy(sigma->0) =      -62.08364355


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




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


     EDDAV:  cpu time   63.7103: real time   63.9509
       DOS:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time   63.7166: real time   63.9572

 eigenvalue-minimisations  :  9560
 total energy-change (2. order) :-0.5852807E+01  (-0.5730286E+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  =    265891.95643259
  -Hartree energ DENC   =   -273970.34934742
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -21.75652618
  PAW double counting   =      7205.11745928    -6814.01962201
  entropy T*S    EENTRO =        -0.01241739
  eigenvalues    EBANDS =     -1535.13908017
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -67.94209764 eV

  energy without entropy =      -67.92968025  energy(sigma->0) =      -67.93588894


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




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


     EDDAV:  cpu time   63.2374: real time   63.4621
       DOS:  cpu time    0.0055: real time    0.0055
    CHARGE:  cpu time    2.5729: real time    2.5792
    MIXING:  cpu time    0.0099: real time    0.0100
    --------------------------------------------
      LOOP:  cpu time   65.8256: real time   66.0568

 eigenvalue-minimisations  :  9432
 total energy-change (2. order) :-0.2181621E+00  (-0.2163613E+00)
 number of electron     144.0000023 magnetization 
 augmentation part       -1.7562306 magnetization 

 Broyden mixing:
  rms(total) = 0.16582E+02    rms(broyden)= 0.16582E+02
  rms(prec ) = 0.16893E+02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    265891.95643259
  -Hartree energ DENC   =   -273970.34934742
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -21.75652618
  PAW double counting   =      7205.11745928    -6814.01962201
  entropy T*S    EENTRO =        -0.01257803
  eigenvalues    EBANDS =     -1535.35708165
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -68.16025977 eV

  energy without entropy =      -68.14768173  energy(sigma->0) =      -68.15397075


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




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


    POTLOK:  cpu time    0.1752: real time    0.1756
    SETDIJ:  cpu time    0.4534: real time    0.4543
     EDDAV:  cpu time   69.1674: real time   69.5908
       DOS:  cpu time    0.0051: real time    0.0051
    CHARGE:  cpu time    2.8949: real time    2.9060
    MIXING:  cpu time    0.0088: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time   72.7048: real time   73.1407

 eigenvalue-minimisations  :  9648
 total energy-change (2. order) :-0.1004871E+05  (-0.1021783E+05)
 number of electron     144.0000012 magnetization 
 augmentation part      -29.0417821 magnetization 

 Broyden mixing:
  rms(total) = 0.62358E+03    rms(broyden)= 0.62358E+03
  rms(prec ) = 0.62415E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0042
  0.0042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    265891.95643259
  -Hartree energ DENC   =   -274659.78075343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -21.71467090
  PAW double counting   =      8161.22405965    -7770.39351261
  entropy T*S    EENTRO =        -0.00073738
  eigenvalues    EBANDS =    -10894.42040658
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =    -10116.86858499 eV

  energy without entropy =   -10116.86784761  energy(sigma->0) =   -10116.86821630


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




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


    POTLOK:  cpu time    0.1872: real time    0.1878
    SETDIJ:  cpu time    0.5165: real time    0.5183
     EDDAV:  cpu time   69.4317: real time   69.7723
       DOS:  cpu time    0.0046: real time    0.0046
    CHARGE:  cpu time    2.2381: real time    2.2461
    MIXING:  cpu time    0.0088: real time    0.0089
    --------------------------------------------
      LOOP:  cpu time   72.3869: real time   72.7381

 eigenvalue-minimisations  : 10464
 total energy-change (2. order) :-0.1503515E+04  (-0.9195036E+03)
 number of electron     144.0000009 magnetization 
 augmentation part      -19.4018355 magnetization 

 Broyden mixing:
  rms(total) = 0.10239E+03    rms(broyden)= 0.10239E+03
  rms(prec ) = 0.10664E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1168
  0.2290  0.0046

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    265891.95643259
  -Hartree energ DENC   =   -274737.17855442
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -21.65755972
  PAW double counting   =      8006.49766463    -7615.63072784
  entropy T*S    EENTRO =        -0.00262986
  eigenvalues    EBANDS =    -12320.62878265
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =    -11620.38315360 eV

  energy without entropy =   -11620.38052373  energy(sigma->0) =   -11620.38183866


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




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


    POTLOK:  cpu time    0.1748: real time    0.1754
    SETDIJ:  cpu time    0.4942: real time    0.4962
     EDDAV:  cpu time   80.9345: real time   81.2916
       DOS:  cpu time    0.0041: real time    0.0041
    CHARGE:  cpu time    2.4259: real time    2.4342
    MIXING:  cpu time    0.0091: real time    0.0091
    --------------------------------------------
      LOOP:  cpu time   84.0426: real time   84.4106

 eigenvalue-minimisations  : 12312
 total energy-change (2. order) : 0.5015192E+04  (-0.2230499E+05)
 number of electron     144.0000013 magnetization 
 augmentation part       12.6089815 magnetization 

 Broyden mixing:
  rms(total) = 0.10587E+03    rms(broyden)= 0.10587E+03
  rms(prec ) = 0.10713E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0788
  0.2210  0.0046  0.0108

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    265891.95643259
  -Hartree energ DENC   =   -270369.23735136
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -23.52109774
  PAW double counting   =      7629.09507156    -7240.23975750
  entropy T*S    EENTRO =        -0.00216994
  eigenvalues    EBANDS =    -11669.50300980
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -6605.19087854 eV

  energy without entropy =    -6605.18870859  energy(sigma->0) =    -6605.18979357


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




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


    POTLOK:  cpu time    0.2014: real time    0.2023
    SETDIJ:  cpu time    0.4924: real time    0.4940
     EDDAV:  cpu time   81.3193: real time   81.6242
       DOS:  cpu time    0.0038: real time    0.0039
    CHARGE:  cpu time    2.1338: real time    2.1408
    MIXING:  cpu time    0.0092: real time    0.0092
    --------------------------------------------
      LOOP:  cpu time   84.1599: real time   84.4743

 eigenvalue-minimisations  : 12776
 total energy-change (2. order) :-0.1048636E+04  (-0.9533738E+03)
 number of electron     144.0000017 magnetization 
 augmentation part       12.7861313 magnetization 

 Broyden mixing:
  rms(total) = 0.37547E+02    rms(broyden)= 0.37547E+02
  rms(prec ) = 0.41959E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0687
  0.2373  0.0266  0.0046  0.0063

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    265891.95643259
  -Hartree energ DENC   =   -270349.66244823
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -23.48885374
  PAW double counting   =      7596.41486366    -7207.54598264
  entropy T*S    EENTRO =        -0.00593522
  eigenvalues    EBANDS =    -12737.75578579
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -7653.82670570 eV

  energy without entropy =    -7653.82077048  energy(sigma->0) =    -7653.82373809


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




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


    POTLOK:  cpu time    0.1643: real time    0.1649
    SETDIJ:  cpu time    0.4739: real time    0.4755
     EDDAV:  cpu time   79.2055: real time   79.4993
       DOS:  cpu time    0.0037: real time    0.0037
    CHARGE:  cpu time    2.4369: real time    2.4457
    MIXING:  cpu time    0.0106: real time    0.0106
    --------------------------------------------
      LOOP:  cpu time   82.2950: real time   82.5997

 eigenvalue-minimisations  : 12368
 total energy-change (2. order) : 0.3592023E+04  (-0.5191690E+03)
 number of electron     144.0000020 magnetization 
 augmentation part       11.5217206 magnetization 

 Broyden mixing:
  rms(total) = 0.39321E+02    rms(broyden)= 0.39321E+02
  rms(prec ) = 0.42491E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1002
  0.2152  0.2050  0.0705  0.0046  0.0055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    265891.95643259
  -Hartree energ DENC   =   -272087.41420548
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -23.97900003
  PAW double counting   =      7683.13670181    -7294.73582596
  entropy T*S    EENTRO =        -0.00768171
  eigenvalues    EBANDS =     -7407.02160714
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -4061.80418227 eV

  energy without entropy =    -4061.79650055  energy(sigma->0) =    -4061.80034141


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




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


    POTLOK:  cpu time    0.1987: real time    0.1995
    SETDIJ:  cpu time    0.5050: real time    0.5082
     EDDAV:  cpu time   71.8973: real time   72.1781
       DOS:  cpu time    0.0032: real time    0.0032
    CHARGE:  cpu time    2.6450: real time    2.6530
    MIXING:  cpu time    0.0115: real time    0.0115
    --------------------------------------------
      LOOP:  cpu time   75.2606: real time   75.5535

 eigenvalue-minimisations  : 11048
 total energy-change (2. order) : 0.1028867E+04  (-0.2424238E+03)
 number of electron     144.0000020 magnetization 
 augmentation part        9.1455826 magnetization 

 Broyden mixing:
  rms(total) = 0.35683E+02    rms(broyden)= 0.35683E+02
  rms(prec ) = 0.38047E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0975
  0.2297  0.1282  0.1282  0.0885  0.0046  0.0055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    265891.95643259
  -Hartree energ DENC   =   -272309.65139183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.26241572
  PAW double counting   =      7824.05510155    -7435.89855356
  entropy T*S    EENTRO =        -0.00711415
  eigenvalues    EBANDS =     -6155.39042289
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3032.93736034 eV

  energy without entropy =    -3032.93024619  energy(sigma->0) =    -3032.93380326


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




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


    POTLOK:  cpu time    0.1827: real time    0.1831
    SETDIJ:  cpu time    0.5311: real time    0.5325
     EDDAV:  cpu time   78.3264: real time   78.6717
       DOS:  cpu time    0.0042: real time    0.0042
    CHARGE:  cpu time    2.4916: real time    2.5001
    MIXING:  cpu time    0.0119: real time    0.0119
    --------------------------------------------
      LOOP:  cpu time   81.5478: real time   81.9036

 eigenvalue-minimisations  : 12136
 total energy-change (2. order) :-0.3062339E+03  (-0.6219010E+03)
 number of electron     144.0000021 magnetization 
 augmentation part       14.1640423 magnetization 

 Broyden mixing:
  rms(total) = 0.87436E+02    rms(broyden)= 0.87436E+02
  rms(prec ) = 0.90051E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0829
  0.2256  0.0892  0.0950  0.0950  0.0652  0.0046  0.0055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    265891.95643259
  -Hartree energ DENC   =   -272952.25814062
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.60287185
  PAW double counting   =      7810.12639389    -7422.23690135
  entropy T*S    EENTRO =        -0.00680660
  eigenvalues    EBANDS =     -5818.41036368
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3339.17125395 eV

  energy without entropy =    -3339.16444736  energy(sigma->0) =    -3339.16785065


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




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


    POTLOK:  cpu time    0.1724: real time    0.1729
    SETDIJ:  cpu time    0.5066: real time    0.5083
     EDDAV:  cpu time   63.8348: real time   64.1127
       DOS:  cpu time    0.0062: real time    0.0062
    CHARGE:  cpu time    2.6133: real time    2.6241
    MIXING:  cpu time    0.0129: real time    0.0129
    --------------------------------------------
      LOOP:  cpu time   67.1461: real time   67.4371

 eigenvalue-minimisations  :  9600
 total energy-change (2. order) :-0.3331045E+03  (-0.1985044E+03)
 number of electron     144.0000020 magnetization 
 augmentation part       15.2165794 magnetization 

 Broyden mixing:
  rms(total) = 0.22446E+03    rms(broyden)= 0.22446E+03
  rms(prec ) = 0.22589E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1115
  0.3321  0.2046  0.1167  0.1167  0.1017  0.0046  0.0055  0.0100

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    265891.95643259
  -Hartree energ DENC   =   -273125.27715013
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.55944602
  PAW double counting   =      7533.22945598    -7145.33592124
  entropy T*S    EENTRO =        -0.00800532
  eigenvalues    EBANDS =     -5978.54215321
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3672.27578368 eV

  energy without entropy =    -3672.26777836  energy(sigma->0) =    -3672.27178102


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




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


    POTLOK:  cpu time    0.1968: real time    0.1977
    SETDIJ:  cpu time    0.4904: real time    0.4964
     EDDAV:  cpu time   64.9200: real time   65.1682
       DOS:  cpu time    0.0054: real time    0.0054
    CHARGE:  cpu time    2.5708: real time    2.5818
    MIXING:  cpu time    0.0137: real time    0.0138
    --------------------------------------------
      LOOP:  cpu time   68.1970: real time   68.4633

 eigenvalue-minimisations  :  9896
 total energy-change (2. order) :-0.2330033E+04  (-0.3249766E+03)
 number of electron     144.0000018 magnetization 
 augmentation part       18.6005239 magnetization 

 Broyden mixing:
  rms(total) = 0.28476E+03    rms(broyden)= 0.28476E+03
  rms(prec ) = 0.28628E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1040
  0.3337  0.1897  0.1211  0.1211  0.1062  0.0415  0.0046  0.0055  0.0122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    265891.95643259
  -Hartree energ DENC   =   -273777.37461136
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.33543895
  PAW double counting   =      7530.47917201    -7142.54220829
  entropy T*S    EENTRO =        -0.00503902
  eigenvalues    EBANDS =     -7656.74786146
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -6002.30855081 eV

  energy without entropy =    -6002.30351180  energy(sigma->0) =    -6002.30603131


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




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


    POTLOK:  cpu time    0.1773: real time    0.1780
    SETDIJ:  cpu time    0.4794: real time    0.4810
     EDDAV:  cpu time   66.6691: real time   66.9268
       DOS:  cpu time    0.0046: real time    0.0046
    CHARGE:  cpu time    2.6990: real time    2.7069
    MIXING:  cpu time    0.0137: real time    0.0137
    --------------------------------------------
      LOOP:  cpu time   70.0432: real time   70.3111

 eigenvalue-minimisations  : 10064
 total energy-change (2. order) :-0.6888870E+03  (-0.4398810E+02)
 number of electron     144.0000017 magnetization 
 augmentation part       18.0259246 magnetization 

 Broyden mixing:
  rms(total) = 0.29330E+03    rms(broyden)= 0.29330E+03
  rms(prec ) = 0.29486E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1080
  0.3118  0.1563  0.1328  0.1328  0.1021  0.1108  0.1108  0.0046  0.0055  0.0129

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    265891.95643259
  -Hartree energ DENC   =   -274115.24492948
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.17324528
  PAW double counting   =      7409.92912596    -7021.95470934
  entropy T*S    EENTRO =        -0.00507028
  eigenvalues    EBANDS =     -8007.96412420
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -6691.19551636 eV

  energy without entropy =    -6691.19044608  energy(sigma->0) =    -6691.19298122


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




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


    POTLOK:  cpu time    0.2018: real time    0.2023
    SETDIJ:  cpu time    0.5076: real time    0.5086
     EDDAV:  cpu time   63.2995: real time   63.5443
       DOS:  cpu time    0.0043: real time    0.0043
    CHARGE:  cpu time    2.7154: real time    2.7254
    MIXING:  cpu time    0.0135: real time    0.0135
    --------------------------------------------
      LOOP:  cpu time   66.7421: real time   66.9985

 eigenvalue-minimisations  :  9440
 total energy-change (2. order) : 0.3579565E+04  (-0.3296498E+02)
 number of electron     144.0000017 magnetization 
 augmentation part       17.7320142 magnetization 

 Broyden mixing:
  rms(total) = 0.27726E+03    rms(broyden)= 0.27726E+03
  rms(prec ) = 0.27882E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1338
  0.3373  0.2558  0.2558  0.1831  0.1108  0.1108  0.0976  0.0976  0.0046  0.0055
  0.0129

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    265891.95643259
  -Hartree energ DENC   =   -274009.95407684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -23.72493534
  PAW double counting   =      7677.77579160    -7289.54402008
  entropy T*S    EENTRO =        -0.01723769
  eigenvalues    EBANDS =     -4534.38368426
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3111.63072636 eV

  energy without entropy =    -3111.61348867  energy(sigma->0) =    -3111.62210752


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




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


    POTLOK:  cpu time    0.2021: real time    0.2030
    SETDIJ:  cpu time    0.5108: real time    0.5126
     EDDAV:  cpu time   78.9173: real time   79.2028
       DOS:  cpu time    0.0042: real time    0.0042
    CHARGE:  cpu time    2.5729: real time    2.5800
    MIXING:  cpu time    0.0131: real time    0.0131
    --------------------------------------------
      LOOP:  cpu time   82.2204: real time   82.5155

 eigenvalue-minimisations  : 12384
 total energy-change (2. order) : 0.1643506E+04  (-0.4476249E+04)
 number of electron     144.0000016 magnetization 
 augmentation part       11.8085464 magnetization 

 Broyden mixing:
  rms(total) = 0.10267E+03    rms(broyden)= 0.10267E+03
  rms(prec ) = 0.10341E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1281
  0.2803  0.2803  0.2186  0.1217  0.1217  0.1706  0.1247  0.1079  0.0886  0.0046
  0.0055  0.0129

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    265891.95643259
  -Hartree energ DENC   =   -271424.74685467
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.41253055
  PAW double counting   =      7947.16236887    -7558.58459805
  entropy T*S    EENTRO =        -0.00468165
  eigenvalues    EBANDS =     -5475.75593285
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1468.12479264 eV

  energy without entropy =    -1468.12011099  energy(sigma->0) =    -1468.12245182


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




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


    POTLOK:  cpu time    0.1827: real time    0.1833
    SETDIJ:  cpu time    0.5297: real time    0.5346
     EDDAV:  cpu time   73.9898: real time   74.2709
       DOS:  cpu time    0.0041: real time    0.0041
    CHARGE:  cpu time    2.5108: real time    2.5193
    MIXING:  cpu time    0.0136: real time    0.0137
    --------------------------------------------
      LOOP:  cpu time   77.2307: real time   77.5260

 eigenvalue-minimisations  : 11656
 total energy-change (2. order) :-0.7428941E+03  (-0.1734290E+04)
 number of electron     144.0000007 magnetization 
 augmentation part       -4.8341508 magnetization 

 Broyden mixing:
  rms(total) = 0.79345E+02    rms(broyden)= 0.79345E+02
  rms(prec ) = 0.81269E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1178
  0.2724  0.2724  0.2263  0.1726  0.1224  0.1224  0.1243  0.0883  0.0887  0.0046
  0.0055  0.0129  0.0188

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    265891.95643259
  -Hartree energ DENC   =   -271798.83722534
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.77936319
  PAW double counting   =      7915.18012959    -7526.75416302
  entropy T*S    EENTRO =        -0.00400104
  eigenvalues    EBANDS =     -5844.04166937
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2211.01885611 eV

  energy without entropy =    -2211.01485507  energy(sigma->0) =    -2211.01685559


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




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


    POTLOK:  cpu time    0.2037: real time    0.2044
    SETDIJ:  cpu time    0.4838: real time    0.4855
     EDDAV:  cpu time   71.1457: real time   71.3705
       DOS:  cpu time    0.0041: real time    0.0041
    CHARGE:  cpu time    2.2337: real time    2.2403
    MIXING:  cpu time    0.0128: real time    0.0128
    --------------------------------------------
      LOOP:  cpu time   74.0838: real time   74.3175

 eigenvalue-minimisations  : 11144
 total energy-change (2. order) :-0.3276136E+03  (-0.4052736E+03)
 number of electron     144.0000010 magnetization 
 augmentation part       -9.6658534 magnetization 

 Broyden mixing:
  rms(total) = 0.51181E+02    rms(broyden)= 0.51181E+02
  rms(prec ) = 0.54650E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1261
  0.3316  0.3316  0.1818  0.1818  0.1179  0.1179  0.1450  0.1233  0.1233  0.0794
  0.0046  0.0055  0.0129  0.0089

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    265891.95643259
  -Hartree energ DENC   =   -271845.35469358
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.80100024
  PAW double counting   =      7922.14498479    -7533.73732340
  entropy T*S    EENTRO =        -0.00837539
  eigenvalues    EBANDS =     -6125.09346445
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2538.63243601 eV

  energy without entropy =    -2538.62406063  energy(sigma->0) =    -2538.62824832


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




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


    POTLOK:  cpu time    0.1936: real time    0.1941
    SETDIJ:  cpu time    0.5006: real time    0.5015
     EDDAV:  cpu time  123.9327: real time  124.3801
       DOS:  cpu time    0.0026: real time    0.0026
    CHARGE:  cpu time    2.1722: real time    2.1792
    MIXING:  cpu time    0.0088: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time  126.8105: real time  127.2662

 eigenvalue-minimisations  : 11832
 total energy-change (2. order) : 0.2347191E+04  (-0.2525631E+04)
 number of electron     144.0000018 magnetization 
 augmentation part        5.0187543 magnetization 

 Broyden mixing:
  rms(total) = 0.11200E+03    rms(broyden)= 0.11200E+03
  rms(prec ) = 0.11235E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1199
  0.3428  0.3428  0.1839  0.1839  0.1172  0.1172  0.1479  0.1200  0.1200  0.0790
  0.0046  0.0055  0.0129  0.0129  0.0085

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    265891.95643259
  -Hartree energ DENC   =   -273443.02244656
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.67171875
  PAW double counting   =      8072.32253918    -7684.72111738
  entropy T*S    EENTRO =        -0.00631777
  eigenvalues    EBANDS =     -2178.55944670
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.44107173 eV

  energy without entropy =     -191.43475396  energy(sigma->0) =     -191.43791285


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




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


    POTLOK:  cpu time    0.3361: real time    0.3370
    SETDIJ:  cpu time    0.6092: real time    0.6108
     EDDAV:  cpu time   94.5704: real time  109.9499
       DOS:  cpu time    0.0027: real time    0.0027
    CHARGE:  cpu time    0.8610: real time    1.2782
    MIXING:  cpu time    0.0046: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time   96.3839: real time  112.1832

 eigenvalue-minimisations  :  9760
 total energy-change (2. order) :-0.3983689E+03  (-0.3176704E+03)
 number of electron     144.0000021 magnetization 
 augmentation part        2.5049436 magnetization 

 Broyden mixing:
  rms(total) = 0.15168E+03    rms(broyden)= 0.15168E+03
  rms(prec ) = 0.15194E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1125
  0.3421  0.3421  0.1836  0.1836  0.1172  0.1172  0.1479  0.1205  0.1205  0.0792
  0.0046  0.0055  0.0129  0.0090  0.0067  0.0067

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    265891.95643259
  -Hartree energ DENC   =   -273424.29470086
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.66705926
  PAW double counting   =      8153.18950930    -7765.58185875
  entropy T*S    EENTRO =        -0.00743679
  eigenvalues    EBANDS =     -2595.66589211
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -589.81000222 eV

  energy without entropy =     -589.80256543  energy(sigma->0) =     -589.80628382


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




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


    POTLOK:  cpu time    0.1533: real time    0.2654
    SETDIJ:  cpu time    0.2523: real time    0.4264
     EDDAV:  cpu time  102.4867: real time  104.6795
       DOS:  cpu time    0.0057: real time    0.0057
    CHARGE:  cpu time    1.6748: real time    1.6800
    MIXING:  cpu time    0.0134: real time    0.0134
    --------------------------------------------
      LOOP:  cpu time  104.5863: real time  107.0706

 eigenvalue-minimisations  : 10240
 total energy-change (2. order) :-0.3649255E+02  (-0.3650042E+02)
 number of electron     144.0000021 magnetization 
 augmentation part        1.5681934 magnetization 

 Broyden mixing:
  rms(total) = 0.16408E+03    rms(broyden)= 0.16408E+03
  rms(prec ) = 0.16429E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1090
  0.3326  0.3326  0.1788  0.1788  0.1770  0.1162  0.1162  0.1003  0.1003  0.0787
  0.0787  0.0046  0.0055  0.0129  0.0152  0.0152  0.0088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    265891.95643259
  -Hartree energ DENC   =   -273429.75458544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.66768902
  PAW double counting   =      8153.31434347    -7765.70496770
  entropy T*S    EENTRO =        -0.01281852
  eigenvalues    EBANDS =     -2626.69427225
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -626.30255321 eV

  energy without entropy =     -626.28973469  energy(sigma->0) =     -626.29614395


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




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


    POTLOK:  cpu time    0.1497: real time    0.1518
    SETDIJ:  cpu time    0.5068: real time    0.5083
     EDDAV:  cpu time   40.3435: real time   40.4504
       DOS:  cpu time    0.0028: real time    0.0028
    CHARGE:  cpu time    1.7494: real time    1.7547
    MIXING:  cpu time    0.0135: real time    0.0136
    --------------------------------------------
      LOOP:  cpu time   42.7656: real time   42.8816

 eigenvalue-minimisations  : 11984
 total energy-change (2. order) :-0.1112528E+04  (-0.1785406E+04)
 number of electron     144.0000019 magnetization 
 augmentation part        2.3454755 magnetization 

 Broyden mixing:
  rms(total) = 0.50600E+02    rms(broyden)= 0.50600E+02
  rms(prec ) = 0.54857E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1182
  0.4205  0.2593  0.2593  0.1677  0.1677  0.1229  0.1229  0.1443  0.1443  0.0856
  0.0854  0.0854  0.0046  0.0055  0.0129  0.0150  0.0150  0.0088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    265891.95643259
  -Hartree energ DENC   =   -274843.92042651
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.24656883
  PAW double counting   =      8322.72359409    -7934.78619905
  entropy T*S    EENTRO =        -0.00299519
  eigenvalues    EBANDS =     -2325.81563204
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1738.83079128 eV

  energy without entropy =    -1738.82779609  energy(sigma->0) =    -1738.82929369


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




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


    POTLOK:  cpu time    0.1692: real time    0.1697
    SETDIJ:  cpu time    0.3975: real time    0.3987
     EDDAV:  cpu time   43.3183: real time   43.4510
       DOS:  cpu time    0.0042: real time    0.0042
    CHARGE:  cpu time    1.3861: real time    1.3901
    MIXING:  cpu time    0.0140: real time    0.0141
    --------------------------------------------
      LOOP:  cpu time   45.2894: real time   45.4278

 eigenvalue-minimisations  : 10144
 total energy-change (2. order) :-0.1807281E+04  (-0.1212618E+05)
 number of electron     144.0000016 magnetization 
 augmentation part       12.3606414 magnetization 

 Broyden mixing:
  rms(total) = 0.69136E+02    rms(broyden)= 0.69136E+02
  rms(prec ) = 0.71333E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1169
  0.3811  0.2269  0.2269  0.1873  0.1632  0.1632  0.2041  0.1219  0.1219  0.1108
  0.0867  0.0823  0.0823  0.0046  0.0055  0.0129  0.0151  0.0151  0.0088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    265891.95643259
  -Hartree energ DENC   =   -269371.49249968
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -27.49357518
  PAW double counting   =      8398.15724705    -8010.96167825
  entropy T*S    EENTRO =        -0.00477445
  eigenvalues    EBANDS =     -9602.53418237
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3546.11202661 eV

  energy without entropy =    -3546.10725217  energy(sigma->0) =    -3546.10963939


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




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


    POTLOK:  cpu time    0.1521: real time    0.1526
    SETDIJ:  cpu time    0.4085: real time    0.4098
     EDDAV:  cpu time   45.6500: real time   45.7979
       DOS:  cpu time    0.0041: real time    0.0041
    CHARGE:  cpu time    1.4708: real time    1.4755
    MIXING:  cpu time    0.0110: real time    0.0110
    --------------------------------------------
      LOOP:  cpu time   47.6965: real time   47.8509

 eigenvalue-minimisations  : 11032
 total energy-change (2. order) :-0.1650956E+03  (-0.7881143E+03)
 number of electron     144.0000020 magnetization 
 augmentation part       15.6731883 magnetization 

 Broyden mixing:
  rms(total) = 0.37882E+02    rms(broyden)= 0.37882E+02
  rms(prec ) = 0.43637E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1117
  0.3494  0.2149  0.2149  0.2229  0.1890  0.1548  0.1548  0.1221  0.1221  0.1077
  0.0872  0.0820  0.0820  0.0680  0.0046  0.0055  0.0129  0.0151  0.0151  0.0088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    265891.95643259
  -Hartree energ DENC   =   -270192.21421734
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -26.89327208
  PAW double counting   =      8104.39559774    -7716.78862866
  entropy T*S    EENTRO =        -0.00635541
  eigenvalues    EBANDS =     -8947.91819633
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3711.20763582 eV

  energy without entropy =    -3711.20128041  energy(sigma->0) =    -3711.20445812


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




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


    POTLOK:  cpu time    0.1497: real time    0.1502
    SETDIJ:  cpu time    0.4026: real time    0.4038
     EDDAV:  cpu time   49.8113: real time   49.9759
       DOS:  cpu time    0.0043: real time    0.0043
    CHARGE:  cpu time    1.8286: real time    1.8344
    MIXING:  cpu time    0.0153: real time    0.0153
    --------------------------------------------
      LOOP:  cpu time   52.2117: real time   52.3840

 eigenvalue-minimisations  : 12056
 total energy-change (2. order) : 0.3232862E+03  (-0.1355832E+03)
 number of electron     144.0000022 magnetization 
 augmentation part       14.3345928 magnetization 

 Broyden mixing:
  rms(total) = 0.39017E+02    rms(broyden)= 0.39017E+02
  rms(prec ) = 0.43339E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1278
  0.4530  0.2970  0.2814  0.1736  0.1736  0.1739  0.1770  0.1770  0.1263  0.1263
  0.0841  0.0841  0.1044  0.1044  0.0864  0.0046  0.0055  0.0129  0.0151  0.0151
  0.0088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    265891.95643259
  -Hartree energ DENC   =   -269547.18007946
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -27.26653899
  PAW double counting   =      8149.80197232    -7762.20800672
  entropy T*S    EENTRO =        -0.00993185
  eigenvalues    EBANDS =     -9269.27628056
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3387.92142900 eV

  energy without entropy =    -3387.91149715  energy(sigma->0) =    -3387.91646308


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




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


    POTLOK:  cpu time    0.1577: real time    0.1583
    SETDIJ:  cpu time    0.4881: real time    0.4895
     EDDAV:  cpu time   45.3127: real time   45.4586
       DOS:  cpu time    0.0040: real time    0.0040
    CHARGE:  cpu time    1.6693: real time    1.6748
    MIXING:  cpu time    0.0139: real time    0.0139
    --------------------------------------------
      LOOP:  cpu time   47.6456: real time   47.7991

 eigenvalue-minimisations  : 10752
 total energy-change (2. order) : 0.4507068E+03  (-0.6270044E+02)
 number of electron     144.0000019 magnetization 
 augmentation part       10.5868278 magnetization 

 Broyden mixing:
  rms(total) = 0.40173E+02    rms(broyden)= 0.40173E+02
  rms(prec ) = 0.43260E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1295
  0.5603  0.2854  0.2854  0.1807  0.1707  0.1707  0.1767  0.1767  0.1265  0.1265
  0.1025  0.0882  0.0859  0.0859  0.0820  0.0820  0.0046  0.0055  0.0129  0.0151
  0.0151  0.0088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    265891.95643259
  -Hartree energ DENC   =   -269724.04481088
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -26.94712531
  PAW double counting   =      8061.73557994    -7674.18462776
  entropy T*S    EENTRO =        -0.01131293
  eigenvalues    EBANDS =     -8641.97976376
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2937.21462445 eV

  energy without entropy =    -2937.20331151  energy(sigma->0) =    -2937.20896798


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




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


    POTLOK:  cpu time    0.1510: real time    0.1541
    SETDIJ:  cpu time    0.5005: real time    0.5018
     EDDAV:  cpu time   48.5142: real time   48.6737
       DOS:  cpu time    0.0044: real time    0.0044
    CHARGE:  cpu time    1.7091: real time    1.7149
    MIXING:  cpu time    0.0174: real time    0.0174
    --------------------------------------------
      LOOP:  cpu time   50.8966: real time   51.0664

 eigenvalue-minimisations  : 11872
 total energy-change (2. order) :-0.4014535E+02  (-0.3680930E+02)
 number of electron     144.0000020 magnetization 
 augmentation part        8.7083778 magnetization 

 Broyden mixing:
  rms(total) = 0.39686E+02    rms(broyden)= 0.39686E+02
  rms(prec ) = 0.42508E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1319
  0.7458  0.2988  0.2803  0.1699  0.1699  0.1657  0.1760  0.1760  0.1263  0.1263
  0.0837  0.0837  0.1045  0.0962  0.0856  0.0046  0.0055  0.0413  0.0413  0.0129
  0.0151  0.0151  0.0088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    265891.95643259
  -Hartree energ DENC   =   -269675.56596925
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -26.96992827
  PAW double counting   =      8059.55450189    -7672.00682098
  entropy T*S    EENTRO =        -0.00731334
  eigenvalues    EBANDS =     -8730.58187625
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2977.35996994 eV

  energy without entropy =    -2977.35265661  energy(sigma->0) =    -2977.35631328


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




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


    POTLOK:  cpu time    0.1742: real time    0.1748
    SETDIJ:  cpu time    0.4974: real time    0.4990
     EDDAV:  cpu time   37.9507: real time   38.0479
       DOS:  cpu time    0.0016: real time    0.0016
    CHARGE:  cpu time    0.7205: real time    0.7218
    MIXING:  cpu time    0.0074: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time   39.3517: real time   39.4524

 eigenvalue-minimisations  : 10624
 total energy-change (2. order) : 0.6970230E+03  (-0.2026997E+02)
 number of electron     144.0000020 magnetization 
 augmentation part        7.3342175 magnetization 

 Broyden mixing:
  rms(total) = 0.10739E+03    rms(broyden)= 0.10739E+03
  rms(prec ) = 0.10844E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1344
  0.7175  0.3401  0.2381  0.1821  0.1714  0.1714  0.1717  0.1717  0.1276  0.1276
  0.1244  0.1244  0.1093  0.1029  0.0872  0.0836  0.0836  0.0046  0.0055  0.0129
  0.0294  0.0151  0.0151  0.0088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    265891.95643259
  -Hartree energ DENC   =   -269833.20402421
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -27.23230608
  PAW double counting   =      8039.69926053    -7652.12883924
  entropy T*S    EENTRO =        -0.01010415
  eigenvalues    EBANDS =     -7875.67840420
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2280.33698109 eV

  energy without entropy =    -2280.32687694  energy(sigma->0) =    -2280.33192902


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




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


    POTLOK:  cpu time    0.0984: real time    0.0986
    SETDIJ:  cpu time    0.2249: real time    0.2252
     EDDAV:  cpu time   32.4752: real time   32.5395
       DOS:  cpu time    0.0016: real time    0.0016
    CHARGE:  cpu time    0.7039: real time    0.7051
    MIXING:  cpu time    0.0086: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time   33.5127: real time   33.5785

 eigenvalue-minimisations  : 11320
 total energy-change (2. order) :-0.2489122E+01  (-0.8679181E+01)
 number of electron     144.0000021 magnetization 
 augmentation part        6.6327329 magnetization 

 Broyden mixing:
  rms(total) = 0.14683E+03    rms(broyden)= 0.14683E+03
  rms(prec ) = 0.14757E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1361
  0.7063  0.3828  0.2231  0.1717  0.1717  0.1394  0.1394  0.1747  0.1747  0.1415
  0.1415  0.1310  0.1310  0.1184  0.1027  0.0873  0.0838  0.0838  0.0046  0.0055
  0.0129  0.0355  0.0151  0.0151  0.0088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    265891.95643259
  -Hartree energ DENC   =   -269628.90535233
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -27.30712746
  PAW double counting   =      8015.27969135    -7627.66971604
  entropy T*S    EENTRO =        -0.01004943
  eigenvalues    EBANDS =     -8082.43098564
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2282.82610329 eV

  energy without entropy =    -2282.81605386  energy(sigma->0) =    -2282.82107858


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




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


    POTLOK:  cpu time    0.1008: real time    0.1010
    SETDIJ:  cpu time    0.2252: real time    0.2254
     EDDAV:  cpu time   31.3753: real time   31.4363
       DOS:  cpu time    0.0015: real time    0.0015
    CHARGE:  cpu time    0.7042: real time    0.7052
    MIXING:  cpu time    0.0076: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time   32.4146: real time   32.4770

 eigenvalue-minimisations  : 10736
 total energy-change (2. order) : 0.1506826E+03  (-0.4019066E+01)
 number of electron     144.0000021 magnetization 
 augmentation part        6.7009484 magnetization 

 Broyden mixing:
  rms(total) = 0.16042E+03    rms(broyden)= 0.16042E+03
  rms(prec ) = 0.16108E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1374
  0.7178  0.3658  0.2288  0.1855  0.1693  0.1693  0.1861  0.1861  0.1325  0.1325
  0.1271  0.1271  0.1342  0.1342  0.1219  0.1025  0.0873  0.0839  0.0839  0.0046
  0.0055  0.0129  0.0342  0.0151  0.0151  0.0088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    265891.95643259
  -Hartree energ DENC   =   -270004.75897181
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -27.14530312
  PAW double counting   =      8076.52558866    -7688.95180376
  entropy T*S    EENTRO =        -0.00607407
  eigenvalues    EBANDS =     -7556.02440343
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2132.14353126 eV

  energy without entropy =    -2132.13745720  energy(sigma->0) =    -2132.14049423


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




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


    POTLOK:  cpu time    0.0968: real time    0.0970
    SETDIJ:  cpu time    0.2244: real time    0.2246
     EDDAV:  cpu time   28.9647: real time   29.0222
       DOS:  cpu time    0.0016: real time    0.0016
    CHARGE:  cpu time    0.6812: real time    0.6825
    MIXING:  cpu time    0.0076: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time   29.9763: real time   30.0354

 eigenvalue-minimisations  :  9808
 total energy-change (2. order) : 0.1475495E+03  (-0.2469074E+01)
 number of electron     144.0000021 magnetization 
 augmentation part        6.9097143 magnetization 

 Broyden mixing:
  rms(total) = 0.30813E+02    rms(broyden)= 0.30813E+02
  rms(prec ) = 0.33648E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1565
  1.0424  0.2803  0.2803  0.2242  0.1890  0.1890  0.1696  0.1696  0.1873  0.1873
  0.1769  0.1769  0.1277  0.1277  0.1219  0.1219  0.1018  0.0873  0.0840  0.0840
  0.0046  0.0055  0.0129  0.0344  0.0151  0.0151  0.0088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    265891.95643259
  -Hartree energ DENC   =   -270215.63829288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -27.11570229
  PAW double counting   =      8095.77091548    -7708.22609410
  entropy T*S    EENTRO =        -0.01034830
  eigenvalues    EBANDS =     -7197.59196520
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1984.59405103 eV

  energy without entropy =    -1984.58370273  energy(sigma->0) =    -1984.58887688


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




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


    POTLOK:  cpu time    0.0954: real time    0.0956
    SETDIJ:  cpu time    0.2240: real time    0.2242
     EDDAV:  cpu time   30.0618: real time   30.1202
       DOS:  cpu time    0.0017: real time    0.0017
    CHARGE:  cpu time    1.3693: real time    1.3708
    MIXING:  cpu time    0.0154: real time    0.0154
    --------------------------------------------
      LOOP:  cpu time   31.7676: real time   31.8279

 eigenvalue-minimisations  :  9232
 total energy-change (2. order) : 0.5853383E+03  (-0.1061417E+02)
 number of electron     144.0000021 magnetization 
 augmentation part        6.0721308 magnetization 

 Broyden mixing:
  rms(total) = 0.26883E+02    rms(broyden)= 0.26883E+02
  rms(prec ) = 0.29701E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1579
  1.0148  0.2899  0.2899  0.1972  0.1972  0.1890  0.1890  0.1790  0.1790  0.1832
  0.1832  0.1276  0.1276  0.1559  0.1559  0.1546  0.1546  0.1020  0.0873  0.0841
  0.0841  0.0046  0.0055  0.0129  0.0344  0.0151  0.0151  0.0088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    265891.95643259
  -Hartree energ DENC   =   -270975.46906735
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -26.93865893
  PAW double counting   =      8117.42740057    -7729.89641534
  entropy T*S    EENTRO =        -0.01811171
  eigenvalues    EBANDS =     -5852.57837223
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1399.25578872 eV

  energy without entropy =    -1399.23767701  energy(sigma->0) =    -1399.24673286


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




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


    POTLOK:  cpu time    0.1311: real time    0.1313
    SETDIJ:  cpu time    0.2392: real time    0.2394
     EDDAV:  cpu time   30.5915: real time   30.6527
       DOS:  cpu time    0.0016: real time    0.0016
    CHARGE:  cpu time    0.7184: real time    0.7195
    MIXING:  cpu time    0.0088: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time   31.6907: real time   31.7534

 eigenvalue-minimisations  : 10288
 total energy-change (2. order) : 0.1372107E+03  (-0.6929470E+01)
 number of electron     144.0000021 magnetization 
 augmentation part        5.4499586 magnetization 

 Broyden mixing:
  rms(total) = 0.23834E+02    rms(broyden)= 0.23834E+02
  rms(prec ) = 0.26798E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1679
  0.6785  0.6785  0.2550  0.2888  0.2888  0.2145  0.2145  0.1698  0.1698  0.2225
  0.2225  0.1802  0.1802  0.1276  0.1276  0.1315  0.1315  0.1327  0.1021  0.0873
  0.0841  0.0841  0.0046  0.0055  0.0344  0.0129  0.0151  0.0151  0.0088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    265891.95643259
  -Hartree energ DENC   =   -271263.68363454
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -26.77603496
  PAW double counting   =      8112.21923293    -7724.67356710
  entropy T*S    EENTRO =        -0.01090799
  eigenvalues    EBANDS =     -5427.33761691
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1262.04509232 eV

  energy without entropy =    -1262.03418433  energy(sigma->0) =    -1262.03963832


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




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


    POTLOK:  cpu time    0.0980: real time    0.0982
    SETDIJ:  cpu time    0.2252: real time    0.2254
     EDDAV:  cpu time   32.1448: real time   32.2081
       DOS:  cpu time    0.0045: real time    0.0045
    CHARGE:  cpu time    0.7993: real time    0.8007
    MIXING:  cpu time    0.0112: real time    0.0113
    --------------------------------------------
      LOOP:  cpu time   33.2831: real time   33.3481

 eigenvalue-minimisations  : 11088
 total energy-change (2. order) : 0.1212059E+04  (-0.8372326E+03)
 number of electron     144.0000022 magnetization 
 augmentation part        0.4693436 magnetization 

 Broyden mixing:
  rms(total) = 0.48579E+02    rms(broyden)= 0.48579E+02
  rms(prec ) = 0.48723E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1837
  0.7986  0.7986  0.3153  0.3153  0.3053  0.3053  0.2494  0.2122  0.2122  0.1698
  0.1698  0.1789  0.1789  0.1816  0.1276  0.1276  0.1446  0.1326  0.1326  0.1021
  0.0873  0.0841  0.0841  0.0046  0.0055  0.0129  0.0344  0.0151  0.0151  0.0088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    265891.95643259
  -Hartree energ DENC   =   -273694.87207714
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -26.33252425
  PAW double counting   =      8233.00860388    -7845.75851421
  entropy T*S    EENTRO =        -0.00603092
  eigenvalues    EBANDS =     -1784.24328662
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.98639300 eV

  energy without entropy =      -49.98036208  energy(sigma->0) =      -49.98337754


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




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


    POTLOK:  cpu time    0.1074: real time    0.1076
    SETDIJ:  cpu time    0.4519: real time    0.4522
     EDDAV:  cpu time   30.5240: real time   30.5850
       DOS:  cpu time    0.0017: real time    0.0017
    CHARGE:  cpu time    0.6991: real time    0.7003
    MIXING:  cpu time    0.0109: real time    0.0109
    --------------------------------------------
      LOOP:  cpu time   31.7949: real time   31.8577

 eigenvalue-minimisations  : 10424
 total energy-change (2. order) : 0.3458226E+01  (-0.2270934E+03)
 number of electron     144.0000023 magnetization 
 augmentation part       -0.6068437 magnetization 

 Broyden mixing:
  rms(total) = 0.18963E+02    rms(broyden)= 0.18963E+02
  rms(prec ) = 0.19225E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2047
  1.0847  0.5770  0.5770  0.4570  0.4570  0.2484  0.2121  0.2121  0.1697  0.1697
  0.2595  0.2595  0.1794  0.1794  0.1276  0.1276  0.1867  0.1330  0.1330  0.1424
  0.1021  0.0873  0.0841  0.0841  0.0046  0.0055  0.0129  0.0344  0.0151  0.0151
  0.0088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    265891.95643259
  -Hartree energ DENC   =   -273640.53092737
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.61596014
  PAW double counting   =      8426.90281934    -8039.09565446
  entropy T*S    EENTRO =        -0.01606188
  eigenvalues    EBANDS =     -1836.38981835
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -46.52816659 eV

  energy without entropy =      -46.51210472  energy(sigma->0) =      -46.52013566


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




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


    POTLOK:  cpu time    0.1013: real time    0.1015
    SETDIJ:  cpu time    0.2201: real time    0.2205
     EDDAV:  cpu time   27.7177: real time   27.7735
       DOS:  cpu time    0.0017: real time    0.0017
    CHARGE:  cpu time    0.7193: real time    0.7206
    MIXING:  cpu time    0.0085: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time   28.7686: real time   28.8263

 eigenvalue-minimisations  :  9328
 total energy-change (2. order) :-0.5855146E+02  (-0.8482468E+02)
 number of electron     144.0000024 magnetization 
 augmentation part       -1.6697987 magnetization 

 Broyden mixing:
  rms(total) = 0.14206E+02    rms(broyden)= 0.14206E+02
  rms(prec ) = 0.14611E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2380
  2.1433  0.5786  0.5786  0.4127  0.4127  0.2484  0.2121  0.2121  0.1697  0.1697
  0.2851  0.2640  0.2640  0.1795  0.1795  0.1896  0.1276  0.1276  0.1424  0.1330
  0.1330  0.1021  0.0873  0.0841  0.0841  0.0046  0.0055  0.0344  0.0129  0.0151
  0.0151  0.0088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    265891.95643259
  -Hartree energ DENC   =   -273868.44147795
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.60061467
  PAW double counting   =      8661.66891271    -8274.62449262
  entropy T*S    EENTRO =        -0.01484424
  eigenvalues    EBANDS =     -1666.28454112
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -105.07962164 eV

  energy without entropy =     -105.06477740  energy(sigma->0) =     -105.07219952


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




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


    POTLOK:  cpu time    0.0920: real time    0.0922
    SETDIJ:  cpu time    0.2360: real time    0.2376
     EDDAV:  cpu time   27.1317: real time   27.1862
       DOS:  cpu time    0.0017: real time    0.0017
    CHARGE:  cpu time    0.7255: real time    0.7270
    MIXING:  cpu time    0.0096: real time    0.0096
    --------------------------------------------
      LOOP:  cpu time   28.1966: real time   28.2544

 eigenvalue-minimisations  :  8912
 total energy-change (2. order) :-0.5001292E+02  (-0.4487568E+02)
 number of electron     144.0000023 magnetization 
 augmentation part        1.4573164 magnetization 

 Broyden mixing:
  rms(total) = 0.16336E+02    rms(broyden)= 0.16336E+02
  rms(prec ) = 0.17869E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2580
  2.8014  0.6259  0.6259  0.3926  0.3926  0.2485  0.2121  0.2121  0.1697  0.1697
  0.2697  0.2697  0.2319  0.2319  0.1795  0.1795  0.1852  0.1276  0.1276  0.1424
  0.1330  0.1330  0.1021  0.0873  0.0841  0.0841  0.0046  0.0055  0.0129  0.0344
  0.0151  0.0151  0.0088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    265891.95643259
  -Hartree energ DENC   =   -274267.45509836
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.28615026
  PAW double counting   =      8838.35726171    -8451.60662447
  entropy T*S    EENTRO =        -0.01457226
  eigenvalues    EBANDS =     -1317.30479393
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -155.09254131 eV

  energy without entropy =     -155.07796905  energy(sigma->0) =     -155.08525518


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




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


    POTLOK:  cpu time    0.0928: real time    0.0930
    SETDIJ:  cpu time    0.2200: real time    0.2202
     EDDAV:  cpu time   27.4446: real time   27.5006
       DOS:  cpu time    0.0017: real time    0.0017
    CHARGE:  cpu time    0.6985: real time    0.6998
    MIXING:  cpu time    0.0102: real time    0.0103
    --------------------------------------------
      LOOP:  cpu time   28.4679: real time   28.5256

 eigenvalue-minimisations  :  9216
 total energy-change (2. order) : 0.4918245E+02  (-0.9678038E+01)
 number of electron     144.0000023 magnetization 
 augmentation part       -0.6416795 magnetization 

 Broyden mixing:
  rms(total) = 0.14840E+02    rms(broyden)= 0.14840E+02
  rms(prec ) = 0.15469E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2835
  3.5407  0.6809  0.6809  0.3710  0.3710  0.2485  0.2894  0.2894  0.2121  0.2121
  0.1697  0.1697  0.2464  0.2464  0.2422  0.1794  0.1794  0.1908  0.1276  0.1276
  0.1423  0.1330  0.1330  0.1021  0.0873  0.0841  0.0841  0.0046  0.0055  0.0129
  0.0344  0.0151  0.0151  0.0088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    265891.95643259
  -Hartree energ DENC   =   -274347.70993309
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.24561131
  PAW double counting   =      8882.30483707    -8495.69446539
  entropy T*S    EENTRO =        -0.01249486
  eigenvalues    EBANDS =     -1187.76986189
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -105.91009321 eV

  energy without entropy =     -105.89759835  energy(sigma->0) =     -105.90384578


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




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


    POTLOK:  cpu time    0.0960: real time    0.0962
    SETDIJ:  cpu time    0.2291: real time    0.2294
     EDDAV:  cpu time   25.9220: real time   25.9729
       DOS:  cpu time    0.0016: real time    0.0016
    CHARGE:  cpu time    0.6928: real time    0.6941
    MIXING:  cpu time    0.0097: real time    0.0098
    --------------------------------------------
      LOOP:  cpu time   26.9512: real time   27.0039

 eigenvalue-minimisations  :  8584
 total energy-change (2. order) :-0.9358507E+01  (-0.1964822E+01)
 number of electron     144.0000023 magnetization 
 augmentation part       -0.1177202 magnetization 

 Broyden mixing:
  rms(total) = 0.15706E+02    rms(broyden)= 0.15706E+02
  rms(prec ) = 0.16577E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2750
  3.4301  0.6725  0.6725  0.3816  0.3816  0.2485  0.2121  0.2121  0.2905  0.2905
  0.1697  0.1697  0.2478  0.2478  0.2301  0.1794  0.1794  0.1913  0.1276  0.1276
  0.1423  0.1330  0.1330  0.1021  0.0873  0.0841  0.0841  0.0986  0.0046  0.0055
  0.0129  0.0344  0.0151  0.0151  0.0088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    265891.95643259
  -Hartree energ DENC   =   -274355.37072260
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.24318192
  PAW double counting   =      8896.36589299    -8509.81420418
  entropy T*S    EENTRO =        -0.02085792
  eigenvalues    EBANDS =     -1189.40296322
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -115.26860059 eV

  energy without entropy =     -115.24774267  energy(sigma->0) =     -115.25817163


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




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


    POTLOK:  cpu time    0.0963: real time    0.0965
    SETDIJ:  cpu time    0.2215: real time    0.2217
     EDDAV:  cpu time   28.3419: real time   28.3995
       DOS:  cpu time    0.0019: real time    0.0019
    CHARGE:  cpu time    0.6782: real time    0.6795
    MIXING:  cpu time    0.0111: real time    0.0111
    --------------------------------------------
      LOOP:  cpu time   29.3509: real time   29.4101

 eigenvalue-minimisations  :  9432
 total energy-change (2. order) :-0.7602178E+01  (-0.4364866E+01)
 number of electron     144.0000023 magnetization 
 augmentation part        0.0708974 magnetization 

 Broyden mixing:
  rms(total) = 0.15227E+02    rms(broyden)= 0.15227E+02
  rms(prec ) = 0.16300E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2884
  3.1400  0.6247  0.6815  0.6815  0.4179  0.4179  0.3635  0.3635  0.2485  0.2121
  0.2121  0.1697  0.1697  0.3096  0.2680  0.2680  0.1794  0.1794  0.1276  0.1276
  0.1874  0.1330  0.1330  0.1706  0.1423  0.1021  0.0873  0.0841  0.0841  0.0046
  0.0055  0.0344  0.0129  0.0151  0.0151  0.0088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    265891.95643259
  -Hartree energ DENC   =   -274504.32349245
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.20254919
  PAW double counting   =      8879.84393119    -8493.18992618
  entropy T*S    EENTRO =        -0.01452108
  eigenvalues    EBANDS =     -1048.20165732
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -122.87077877 eV

  energy without entropy =     -122.85625769  energy(sigma->0) =     -122.86351823


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




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


    POTLOK:  cpu time    0.0803: real time    0.0805
    SETDIJ:  cpu time    0.2405: real time    0.2407
     EDDAV:  cpu time   25.7309: real time   25.7836
       DOS:  cpu time    0.0018: real time    0.0018
    CHARGE:  cpu time    0.6849: real time    0.6861
    MIXING:  cpu time    0.0114: real time    0.0114
    --------------------------------------------
      LOOP:  cpu time   26.7498: real time   26.8041

 eigenvalue-minimisations  :  8288
 total energy-change (2. order) : 0.3799511E+02  (-0.1056461E+03)
 number of electron     144.0000024 magnetization 
 augmentation part       -1.7819005 magnetization 

 Broyden mixing:
  rms(total) = 0.14123E+02    rms(broyden)= 0.14123E+02
  rms(prec ) = 0.14410E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2946
  3.3013  0.7995  0.7049  0.7049  0.4261  0.4261  0.3727  0.3727  0.2485  0.2121
  0.2121  0.1697  0.1697  0.2869  0.2664  0.2664  0.1794  0.1794  0.1276  0.1276
  0.1897  0.1766  0.1330  0.1330  0.1424  0.0841  0.0841  0.1021  0.0873  0.1194
  0.0046  0.0055  0.0129  0.0344  0.0151  0.0151  0.0088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    265891.95643259
  -Hartree energ DENC   =   -272937.78363712
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.85458781
  PAW double counting   =      8838.45478156    -8451.69890895
  entropy T*S    EENTRO =        -0.01442227
  eigenvalues    EBANDS =     -2576.19632763
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.87566597 eV

  energy without entropy =      -84.86124370  energy(sigma->0) =      -84.86845483


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




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


    POTLOK:  cpu time    0.0865: real time    0.0866
    SETDIJ:  cpu time    0.2220: real time    0.2234
     EDDAV:  cpu time   24.5513: real time   24.6010
       DOS:  cpu time    0.0017: real time    0.0017
    CHARGE:  cpu time    0.6950: real time    0.6965
    MIXING:  cpu time    0.0114: real time    0.0114
    --------------------------------------------
      LOOP:  cpu time   25.5679: real time   25.6206

 eigenvalue-minimisations  :  7880
 total energy-change (2. order) :-0.1104375E+02  (-0.5664876E+01)
 number of electron     144.0000024 magnetization 
 augmentation part       -1.3279680 magnetization 

 Broyden mixing:
  rms(total) = 0.14810E+02    rms(broyden)= 0.14810E+02
  rms(prec ) = 0.15245E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2909
  3.3765  0.8246  0.7078  0.7078  0.4258  0.4258  0.3712  0.3712  0.2485  0.2121
  0.2121  0.1697  0.1697  0.2890  0.2658  0.2658  0.1794  0.1794  0.1887  0.1276
  0.1276  0.1720  0.1423  0.1330  0.1330  0.1021  0.0873  0.0841  0.0841  0.0046
  0.0055  0.0861  0.0861  0.0344  0.0129  0.0151  0.0151  0.0088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    265891.95643259
  -Hartree energ DENC   =   -272758.30267767
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.90767882
  PAW double counting   =      8833.31413030    -8446.48100003
  entropy T*S    EENTRO =        -0.01008131
  eigenvalues    EBANDS =     -2766.74954647
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -95.91941773 eV

  energy without entropy =      -95.90933642  energy(sigma->0) =      -95.91437708


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




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


    POTLOK:  cpu time    0.0979: real time    0.0981
    SETDIJ:  cpu time    0.2201: real time    0.2204
     EDDAV:  cpu time   29.0855: real time   29.1489
       DOS:  cpu time    0.0019: real time    0.0018
    CHARGE:  cpu time    0.9471: real time    0.9489
    MIXING:  cpu time    0.0132: real time    0.0132
    --------------------------------------------
      LOOP:  cpu time   30.3657: real time   30.4313

 eigenvalue-minimisations  :  9328
 total energy-change (2. order) : 0.6923068E+01  (-0.5566626E+00)
 number of electron     144.0000024 magnetization 
 augmentation part       -1.7598977 magnetization 

 Broyden mixing:
  rms(total) = 0.14589E+02    rms(broyden)= 0.14589E+02
  rms(prec ) = 0.14910E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2838
  3.3665  0.8287  0.7081  0.7081  0.4259  0.4259  0.3713  0.3713  0.2485  0.2121
  0.2121  0.2889  0.2659  0.2659  0.1697  0.1697  0.1794  0.1794  0.1888  0.1276
  0.1276  0.1726  0.1424  0.1330  0.1330  0.1021  0.0873  0.0841  0.0841  0.0848
  0.0344  0.0046  0.0055  0.0540  0.0540  0.0129  0.0151  0.0151  0.0088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    265891.95643259
  -Hartree energ DENC   =   -272791.76614666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.89807501
  PAW double counting   =      8832.61810763    -8445.79041633
  entropy T*S    EENTRO =        -0.01888216
  eigenvalues    EBANDS =     -2726.35837357
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -88.99634985 eV

  energy without entropy =      -88.97746769  energy(sigma->0) =      -88.98690877


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




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


    POTLOK:  cpu time    0.1226: real time    0.1229
    SETDIJ:  cpu time    0.2211: real time    0.2214
     EDDAV:  cpu time   27.7425: real time   27.7989
       DOS:  cpu time    0.0017: real time    0.0017
    CHARGE:  cpu time    0.6871: real time    0.6886
    MIXING:  cpu time    0.0119: real time    0.0120
    --------------------------------------------
      LOOP:  cpu time   28.7870: real time   28.8453

 eigenvalue-minimisations  :  9232
 total energy-change (2. order) : 0.1166751E+02  (-0.1503634E+01)
 number of electron     144.0000024 magnetization 
 augmentation part       -3.2787415 magnetization 

 Broyden mixing:
  rms(total) = 0.12711E+02    rms(broyden)= 0.12711E+02
  rms(prec ) = 0.12812E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2997
  3.3166  0.9487  0.7161  0.7161  0.4224  0.4224  0.3689  0.3689  0.2485  0.2882
  0.2882  0.2121  0.2121  0.1697  0.1697  0.3048  0.2657  0.2657  0.1794  0.1794
  0.2278  0.2278  0.1276  0.1276  0.1869  0.1330  0.1330  0.1656  0.1423  0.1021
  0.0873  0.0841  0.0841  0.0046  0.0055  0.0344  0.0129  0.0151  0.0151  0.0088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    265891.95643259
  -Hartree energ DENC   =   -272695.48761925
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.96924476
  PAW double counting   =      8828.66001975    -8441.73084305
  entropy T*S    EENTRO =        -0.01209233
  eigenvalues    EBANDS =     -2811.00650082
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -77.32884420 eV

  energy without entropy =      -77.31675187  energy(sigma->0) =      -77.32279804


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




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


    POTLOK:  cpu time    0.0996: real time    0.0998
    SETDIJ:  cpu time    0.2197: real time    0.2233
     EDDAV:  cpu time   27.5142: real time   27.5701
       DOS:  cpu time    0.0018: real time    0.0018
    CHARGE:  cpu time    0.6889: real time    0.6903
    MIXING:  cpu time    0.0130: real time    0.0130
    --------------------------------------------
      LOOP:  cpu time   28.5372: real time   28.5983

 eigenvalue-minimisations  :  9280
 total energy-change (2. order) :-0.7549158E+02  (-0.1853779E+02)
 number of electron     144.0000024 magnetization 
 augmentation part        1.5200308 magnetization 

 Broyden mixing:
  rms(total) = 0.17853E+02    rms(broyden)= 0.17853E+02
  rms(prec ) = 0.19359E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3274
  3.8067  1.2177  0.7538  0.7538  0.4338  0.4338  0.4118  0.4118  0.3796  0.3796
  0.2485  0.2121  0.2121  0.1697  0.1697  0.2783  0.2783  0.2615  0.2615  0.2801
  0.1794  0.1794  0.2387  0.1276  0.1276  0.1855  0.1330  0.1330  0.1671  0.1423
  0.1021  0.0873  0.0841  0.0841  0.0046  0.0055  0.0344  0.0129  0.0151  0.0151
  0.0088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    265891.95643259
  -Hartree energ DENC   =   -272564.56809746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.88738353
  PAW double counting   =      8858.64751253    -8471.84249729
  entropy T*S    EENTRO =        -0.00692414
  eigenvalues    EBANDS =     -3017.38047121
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -152.82042484 eV

  energy without entropy =     -152.81350070  energy(sigma->0) =     -152.81696277


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




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


    POTLOK:  cpu time    0.0977: real time    0.0979
    SETDIJ:  cpu time    0.2233: real time    0.2263
     EDDAV:  cpu time   28.1718: real time   28.2291
       DOS:  cpu time    0.0016: real time    0.0016
    CHARGE:  cpu time    0.6899: real time    0.6914
    MIXING:  cpu time    0.0121: real time    0.0121
    --------------------------------------------
      LOOP:  cpu time   29.1965: real time   29.2585

 eigenvalue-minimisations  :  9344
 total energy-change (2. order) : 0.8054651E+01  (-0.5594624E+01)
 number of electron     144.0000024 magnetization 
 augmentation part        1.0135495 magnetization 

 Broyden mixing:
  rms(total) = 0.17395E+02    rms(broyden)= 0.17395E+02
  rms(prec ) = 0.18751E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3391
  3.8779  1.4699  0.8083  0.8083  0.4536  0.4536  0.4420  0.4420  0.3699  0.3699
  0.2485  0.2121  0.2121  0.1697  0.1697  0.2930  0.2930  0.2661  0.2661  0.2628
  0.2628  0.2602  0.1794  0.1794  0.1276  0.1276  0.1862  0.1330  0.1330  0.1664
  0.1423  0.1021  0.0873  0.0841  0.0841  0.0046  0.0055  0.0344  0.0129  0.0151
  0.0151  0.0088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    265891.95643259
  -Hartree energ DENC   =   -272276.87219239
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.95717106
  PAW double counting   =      8886.55774176    -8499.68466639
  entropy T*S    EENTRO =        -0.00934377
  eigenvalues    EBANDS =     -3297.01757871
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -144.76577431 eV

  energy without entropy =     -144.75643053  energy(sigma->0) =     -144.76110242


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




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


    POTLOK:  cpu time    0.0984: real time    0.0986
    SETDIJ:  cpu time    0.2223: real time    0.2226
     EDDAV:  cpu time   29.9523: real time   30.0146
       DOS:  cpu time    0.0017: real time    0.0017
    CHARGE:  cpu time    0.6888: real time    0.6900
    MIXING:  cpu time    0.0128: real time    0.0128
    --------------------------------------------
      LOOP:  cpu time   30.9762: real time   31.0403

 eigenvalue-minimisations  : 10008
 total energy-change (2. order) : 0.3316621E+02  (-0.6819501E+01)
 number of electron     144.0000024 magnetization 
 augmentation part       -0.2262328 magnetization 

 Broyden mixing:
  rms(total) = 0.16652E+02    rms(broyden)= 0.16652E+02
  rms(prec ) = 0.17550E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3653
  4.4939  1.7193  0.8546  0.8546  0.4859  0.4859  0.4491  0.4491  0.3809  0.3809
  0.2485  0.2121  0.2121  0.1697  0.1697  0.3178  0.3178  0.3055  0.3055  0.2713
  0.2713  0.2627  0.2627  0.1794  0.1794  0.1276  0.1276  0.1858  0.1330  0.1330
  0.1669  0.1423  0.1021  0.0873  0.0841  0.0841  0.0046  0.0055  0.0129  0.0344
  0.0151  0.0151  0.0088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    265891.95643259
  -Hartree energ DENC   =   -271344.00747871
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -26.09898674
  PAW double counting   =      8888.78743018    -8501.74499925
  entropy T*S    EENTRO =        -0.01671860
  eigenvalues    EBANDS =     -4196.73625207
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -111.59956893 eV

  energy without entropy =     -111.58285033  energy(sigma->0) =     -111.59120963


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




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


    POTLOK:  cpu time    0.0982: real time    0.0984
    SETDIJ:  cpu time    0.2206: real time    0.2208
     EDDAV:  cpu time   28.6813: real time   28.7374
       DOS:  cpu time    0.0015: real time    0.0015
    CHARGE:  cpu time    0.7133: real time    0.7148
    MIXING:  cpu time    0.0131: real time    0.0131
    --------------------------------------------
      LOOP:  cpu time   29.7280: real time   29.7860

 eigenvalue-minimisations  :  9656
 total energy-change (2. order) :-0.1209159E+02  (-0.1841972E+01)
 number of electron     144.0000024 magnetization 
 augmentation part       -0.1615390 magnetization 

 Broyden mixing:
  rms(total) = 0.16641E+02    rms(broyden)= 0.16641E+02
  rms(prec ) = 0.17725E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3784
  4.4851  2.0521  0.9149  0.9149  0.5260  0.5260  0.4497  0.4497  0.4089  0.4089
  0.2485  0.3626  0.3626  0.2121  0.2121  0.1697  0.1697  0.3129  0.3129  0.2655
  0.2655  0.2749  0.2749  0.1794  0.1794  0.2401  0.1276  0.1276  0.1860  0.1330
  0.1330  0.1667  0.1423  0.1021  0.0873  0.0841  0.0841  0.0046  0.0055  0.0344
  0.0129  0.0151  0.0151  0.0088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    265891.95643259
  -Hartree energ DENC   =   -271059.37436105
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -26.02845609
  PAW double counting   =      8933.05074504    -8545.94794785
  entropy T*S    EENTRO =        -0.02221424
  eigenvalues    EBANDS =     -4493.58635778
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -123.69115571 eV

  energy without entropy =     -123.66894147  energy(sigma->0) =     -123.68004859


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




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


    POTLOK:  cpu time    0.0976: real time    0.0979
    SETDIJ:  cpu time    0.2235: real time    0.2237
     EDDAV:  cpu time   27.0205: real time   27.0752
       DOS:  cpu time    0.0016: real time    0.0016
    CHARGE:  cpu time    0.6990: real time    0.7003
    MIXING:  cpu time    0.0135: real time    0.0135
    --------------------------------------------
      LOOP:  cpu time   28.0557: real time   28.1122

 eigenvalue-minimisations  :  8976
 total energy-change (2. order) :-0.1330507E+02  (-0.5152962E+01)
 number of electron     144.0000025 magnetization 
 augmentation part       -1.5879392 magnetization 

 Broyden mixing:
  rms(total) = 0.15897E+02    rms(broyden)= 0.15897E+02
  rms(prec ) = 0.16458E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3752
  4.3227  2.1425  0.9179  0.9179  0.5668  0.5668  0.4394  0.4394  0.4209  0.4209
  0.2485  0.3760  0.3760  0.2121  0.2121  0.1697  0.1697  0.3038  0.3038  0.2632
  0.2632  0.1794  0.1794  0.2539  0.2539  0.2473  0.2473  0.1276  0.1276  0.1858
  0.1330  0.1330  0.1668  0.1423  0.1021  0.0873  0.0841  0.0841  0.0046  0.0055
  0.0344  0.0129  0.0151  0.0151  0.0088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    265891.95643259
  -Hartree energ DENC   =   -270037.10255469
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -26.17702207
  PAW double counting   =      8992.92337008    -8605.44096783
  entropy T*S    EENTRO =        -0.01573725
  eigenvalues    EBANDS =     -5529.40075451
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.99623002 eV

  energy without entropy =     -136.98049277  energy(sigma->0) =     -136.98836139


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




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


    POTLOK:  cpu time    0.1006: real time    0.1031
    SETDIJ:  cpu time    0.2208: real time    0.2223
     EDDAV:  cpu time   30.8869: real time   30.9487
       DOS:  cpu time    0.0017: real time    0.0017
    CHARGE:  cpu time    0.6394: real time    0.6406
    MIXING:  cpu time    0.0135: real time    0.0136
    --------------------------------------------
      LOOP:  cpu time   31.8629: real time   31.9299

 eigenvalue-minimisations  : 10528
 total energy-change (2. order) : 0.3220924E+02  (-0.2616248E+01)
 number of electron     144.0000023 magnetization 
 augmentation part       -3.1837144 magnetization 

 Broyden mixing:
  rms(total) = 0.14202E+02    rms(broyden)= 0.14202E+02
  rms(prec ) = 0.14389E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3975
  4.6939  2.2178  0.8736  0.8736  0.7542  0.7542  0.4616  0.4616  0.4381  0.4381
  0.4031  0.4031  0.2485  0.2121  0.2121  0.1697  0.1697  0.3506  0.3506  0.3095
  0.3095  0.2683  0.2683  0.2855  0.2855  0.1794  0.1794  0.2429  0.1276  0.1276
  0.1859  0.1330  0.1330  0.1667  0.1423  0.1021  0.0873  0.0841  0.0841  0.0046
  0.0055  0.0344  0.0129  0.0151  0.0151  0.0088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    265891.95643259
  -Hartree energ DENC   =   -269897.03546116
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.94474476
  PAW double counting   =      9048.64067635    -8661.11815871
  entropy T*S    EENTRO =        -0.01571666
  eigenvalues    EBANDS =     -5637.53102347
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -104.78699214 eV

  energy without entropy =     -104.77127548  energy(sigma->0) =     -104.77913381


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




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


    POTLOK:  cpu time    0.1002: real time    0.1004
    SETDIJ:  cpu time    0.2208: real time    0.2211
     EDDAV:  cpu time   30.6361: real time   30.6977
       DOS:  cpu time    0.0018: real time    0.0018
    CHARGE:  cpu time    0.7076: real time    0.7089
    MIXING:  cpu time    0.0152: real time    0.0153
    --------------------------------------------
      LOOP:  cpu time   31.6818: real time   31.7452

 eigenvalue-minimisations  : 10368
 total energy-change (2. order) :-0.2747759E+02  (-0.1661092E+01)
 number of electron     144.0000025 magnetization 
 augmentation part       -1.6409086 magnetization 

 Broyden mixing:
  rms(total) = 0.16116E+02    rms(broyden)= 0.16116E+02
  rms(prec ) = 0.16674E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4204
  4.9670  2.3824  1.1249  1.1249  0.8056  0.8056  0.4884  0.4884  0.4430  0.4430
  0.4187  0.4187  0.2485  0.3918  0.3918  0.2121  0.2121  0.1697  0.1697  0.3095
  0.3095  0.2969  0.2969  0.2677  0.2677  0.1794  0.1794  0.1276  0.1276  0.2467
  0.2288  0.1859  0.1330  0.1330  0.1667  0.1423  0.1021  0.0873  0.0841  0.0841
  0.0046  0.0055  0.0344  0.0129  0.0151  0.0151  0.0088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    265891.95643259
  -Hartree energ DENC   =   -269999.23220582
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.87391704
  PAW double counting   =      9106.89322780    -8719.48722012
  entropy T*S    EENTRO =        -0.01335385
  eigenvalues    EBANDS =     -5562.76854669
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -132.26457945 eV

  energy without entropy =     -132.25122560  energy(sigma->0) =     -132.25790253


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




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


    POTLOK:  cpu time    0.1014: real time    0.1017
    SETDIJ:  cpu time    0.2212: real time    0.2214
     EDDAV:  cpu time   37.4123: real time   37.5245
       DOS:  cpu time    0.0038: real time    0.0038
    CHARGE:  cpu time    1.6279: real time    1.6307
    MIXING:  cpu time    0.0281: real time    0.0282
    --------------------------------------------
      LOOP:  cpu time   39.3947: real time   39.5103

 eigenvalue-minimisations  :  9408
 total energy-change (2. order) : 0.3835193E+02  (-0.4621900E+01)
 number of electron     144.0000023 magnetization 
 augmentation part       -4.4690152 magnetization 

 Broyden mixing:
  rms(total) = 0.12078E+02    rms(broyden)= 0.12078E+02
  rms(prec ) = 0.12146E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4352
  5.0210  2.5433  1.2818  1.2818  0.8754  0.8754  0.5003  0.5003  0.4438  0.4438
  0.4269  0.4269  0.4277  0.4277  0.2485  0.2121  0.2121  0.1697  0.1697  0.3083
  0.3083  0.3189  0.3189  0.2681  0.2681  0.2871  0.1794  0.1794  0.2645  0.1276
  0.1276  0.2314  0.1859  0.1330  0.1330  0.1667  0.1423  0.1021  0.0873  0.0841
  0.0841  0.0046  0.0055  0.0344  0.0129  0.0151  0.0151  0.0088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    265891.95643259
  -Hartree energ DENC   =   -270130.38923770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.52637254
  PAW double counting   =      9220.71481889    -8833.33512124
  entropy T*S    EENTRO =        -0.01716214
  eigenvalues    EBANDS =     -5393.57700687
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -93.91264534 eV

  energy without entropy =      -93.89548320  energy(sigma->0) =      -93.90406427


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




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


    POTLOK:  cpu time    0.1482: real time    0.1486
    SETDIJ:  cpu time    0.4837: real time    0.4862
     EDDAV:  cpu time   40.4966: real time   40.6005
       DOS:  cpu time    0.0043: real time    0.0044
    CHARGE:  cpu time    1.6857: real time    1.6906
    MIXING:  cpu time    0.0285: real time    0.0286
    --------------------------------------------
      LOOP:  cpu time   42.8471: real time   42.9588

 eigenvalue-minimisations  :  9304
 total energy-change (2. order) :-0.2758926E+02  (-0.1595643E+02)
 number of electron     144.0000025 magnetization 
 augmentation part       -6.7717304 magnetization 

 Broyden mixing:
  rms(total) = 0.94227E+01    rms(broyden)= 0.94227E+01
  rms(prec ) = 0.99585E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4279
  5.0250  2.5148  1.2718  1.2718  0.8661  0.8661  0.4996  0.4996  0.4437  0.4437
  0.4267  0.4267  0.4321  0.4321  0.2485  0.2121  0.2121  0.1697  0.1697  0.3083
  0.3083  0.3227  0.3227  0.2972  0.2680  0.2680  0.2609  0.1794  0.1794  0.2312
  0.1276  0.1276  0.1213  0.1859  0.1330  0.1330  0.1667  0.1423  0.1021  0.0873
  0.0841  0.0841  0.0046  0.0055  0.0344  0.0129  0.0151  0.0151  0.0088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    265891.95643259
  -Hartree energ DENC   =   -269977.97292098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.32164003
  PAW double counting   =      9451.21443757    -9064.07946865
  entropy T*S    EENTRO =        -0.00616165
  eigenvalues    EBANDS =     -5573.55358356
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -121.50190105 eV

  energy without entropy =     -121.49573940  energy(sigma->0) =     -121.49882022


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




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


    POTLOK:  cpu time    0.1557: real time    0.1562
    SETDIJ:  cpu time    0.4953: real time    0.4966
     EDDAV:  cpu time   43.3166: real time   43.4523
       DOS:  cpu time    0.0047: real time    0.0046
    CHARGE:  cpu time    1.7779: real time    1.7834
    MIXING:  cpu time    0.0305: real time    0.0306
    --------------------------------------------
      LOOP:  cpu time   45.7807: real time   45.9238

 eigenvalue-minimisations  : 10168
 total energy-change (2. order) :-0.1317429E+02  (-0.9784239E+01)
 number of electron     144.0000024 magnetization 
 augmentation part       -7.2162952 magnetization 

 Broyden mixing:
  rms(total) = 0.79202E+01    rms(broyden)= 0.79202E+01
  rms(prec ) = 0.88091E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4197
  4.7339  2.6063  1.3022  1.3022  0.9036  0.9036  0.5032  0.5032  0.4438  0.4438
  0.4289  0.4289  0.2485  0.4228  0.4228  0.2121  0.2121  0.1697  0.1697  0.3081
  0.3081  0.3030  0.3030  0.2686  0.2686  0.1794  0.1794  0.2683  0.2683  0.2379
  0.2379  0.1276  0.1276  0.1859  0.1330  0.1330  0.1667  0.1423  0.1021  0.0873
  0.0841  0.0841  0.0046  0.0055  0.0129  0.0344  0.0235  0.0151  0.0151  0.0088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    265891.95643259
  -Hartree energ DENC   =   -269988.90908396
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.32954002
  PAW double counting   =      9446.82312672    -9059.68310788
  entropy T*S    EENTRO =        -0.00775207
  eigenvalues    EBANDS =     -5575.78726984
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -134.67619079 eV

  energy without entropy =     -134.66843872  energy(sigma->0) =     -134.67231476


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




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


    POTLOK:  cpu time    0.1663: real time    0.1668
    SETDIJ:  cpu time    0.4740: real time    0.4757
     EDDAV:  cpu time   42.4948: real time   42.6255
       DOS:  cpu time    0.0042: real time    0.0042
    CHARGE:  cpu time    1.5382: real time    1.5426
    MIXING:  cpu time    0.0338: real time    0.0340
    --------------------------------------------
      LOOP:  cpu time   44.7113: real time   44.8487

 eigenvalue-minimisations  :  9808
 total energy-change (2. order) : 0.5496698E+01  (-0.2552564E+01)
 number of electron     144.0000024 magnetization 
 augmentation part       -6.9462130 magnetization 

 Broyden mixing:
  rms(total) = 0.80746E+01    rms(broyden)= 0.80746E+01
  rms(prec ) = 0.88080E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4251
  4.8160  2.6659  1.3209  1.3209  0.9156  0.9156  0.5055  0.5055  0.4440  0.4440
  0.4248  0.4248  0.4232  0.4232  0.2485  0.3431  0.3431  0.2121  0.2121  0.1697
  0.1697  0.3083  0.3083  0.3213  0.3213  0.3031  0.2680  0.2680  0.2584  0.1794
  0.1794  0.2312  0.1276  0.1276  0.1859  0.1330  0.1330  0.1667  0.1423  0.1021
  0.0873  0.0841  0.0841  0.0046  0.0055  0.0344  0.0129  0.0176  0.0151  0.0151
  0.0088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    265891.95643259
  -Hartree energ DENC   =   -269213.54759840
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.26265480
  PAW double counting   =      9539.59970643    -9152.39927618
  entropy T*S    EENTRO =        -0.01719935
  eigenvalues    EBANDS =     -6345.76990656
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -129.17949261 eV

  energy without entropy =     -129.16229326  energy(sigma->0) =     -129.17089294


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




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


    POTLOK:  cpu time    0.1535: real time    0.1541
    SETDIJ:  cpu time    0.3984: real time    0.3998
     EDDAV:  cpu time   42.4611: real time   42.5924
       DOS:  cpu time    0.0044: real time    0.0045
    CHARGE:  cpu time    1.7599: real time    1.7652
    MIXING:  cpu time    0.0340: real time    0.0341
    --------------------------------------------
      LOOP:  cpu time   44.8113: real time   44.9500

 eigenvalue-minimisations  :  9856
 total energy-change (2. order) :-0.1149654E+02  (-0.3227496E+00)
 number of electron     144.0000024 magnetization 
 augmentation part       -7.1123253 magnetization 

 Broyden mixing:
  rms(total) = 0.80124E+01    rms(broyden)= 0.80124E+01
  rms(prec ) = 0.88699E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4198
  4.7971  2.6808  1.3265  1.3265  0.9150  0.9150  0.5044  0.5044  0.4441  0.4441
  0.4240  0.4240  0.4258  0.4258  0.2485  0.3583  0.3583  0.2121  0.2121  0.1697
  0.1697  0.3083  0.3083  0.3209  0.3209  0.2980  0.2680  0.2680  0.2597  0.1794
  0.1794  0.2304  0.1276  0.1276  0.1859  0.1330  0.1330  0.1667  0.1423  0.1021
  0.0873  0.0841  0.0841  0.1168  0.0344  0.0046  0.0055  0.0129  0.0175  0.0151
  0.0151  0.0088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    265891.95643259
  -Hartree energ DENC   =   -268851.17682335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.15610701
  PAW double counting   =      9612.32651359    -9225.08922875
  entropy T*S    EENTRO =        -0.01437015
  eigenvalues    EBANDS =     -6719.78344910
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -140.67602851 eV

  energy without entropy =     -140.66165837  energy(sigma->0) =     -140.66884344


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




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


    POTLOK:  cpu time    0.1473: real time    0.1477
    SETDIJ:  cpu time    0.4042: real time    0.4053
     EDDAV:  cpu time   37.9443: real time   38.0523
       DOS:  cpu time    0.0038: real time    0.0038
    CHARGE:  cpu time    1.5971: real time    1.6017
    MIXING:  cpu time    0.0309: real time    0.0310
    --------------------------------------------
      LOOP:  cpu time   40.1276: real time   40.2418

 eigenvalue-minimisations  :  8872
 total energy-change (2. order) :-0.8248927E+01  (-0.3837105E+00)
 number of electron     144.0000024 magnetization 
 augmentation part       -6.8227276 magnetization 

 Broyden mixing:
  rms(total) = 0.84498E+01    rms(broyden)= 0.84498E+01
  rms(prec ) = 0.91296E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4188
  4.7965  2.6653  1.3225  1.3225  0.9170  0.9170  0.5069  0.5069  0.4436  0.4436
  0.4209  0.4209  0.4265  0.4265  0.3926  0.3926  0.2485  0.2121  0.2121  0.1697
  0.1697  0.2242  0.3083  0.3083  0.3230  0.3230  0.2680  0.2680  0.2950  0.1794
  0.1794  0.2618  0.1276  0.1276  0.2269  0.2108  0.1859  0.1330  0.1330  0.1667
  0.1423  0.1021  0.0873  0.0841  0.0841  0.0046  0.0055  0.0344  0.0129  0.0175
  0.0151  0.0151  0.0088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    265891.95643259
  -Hartree energ DENC   =   -268092.77880294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.03705993
  PAW double counting   =      9721.39817558    -9333.97867866
  entropy T*S    EENTRO =        -0.01841294
  eigenvalues    EBANDS =     -7486.72761284
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -148.92495547 eV

  energy without entropy =     -148.90654253  energy(sigma->0) =     -148.91574900


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




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


    POTLOK:  cpu time    0.1458: real time    0.1462
    SETDIJ:  cpu time    0.3975: real time    0.3984
     EDDAV:  cpu time   35.4464: real time   35.5436
       DOS:  cpu time    0.0016: real time    0.0016
    CHARGE:  cpu time    0.6866: real time    0.6879
    MIXING:  cpu time    0.0168: real time    0.0168
    --------------------------------------------
      LOOP:  cpu time   36.6948: real time   36.7945

 eigenvalue-minimisations  :  9544
 total energy-change (2. order) :-0.1917690E+02  (-0.2501068E+00)
 number of electron     144.0000024 magnetization 
 augmentation part       -6.9143087 magnetization 

 Broyden mixing:
  rms(total) = 0.85823E+01    rms(broyden)= 0.85823E+01
  rms(prec ) = 0.92742E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4233
  4.7987  2.6480  1.3199  1.3199  0.9184  0.9184  0.4884  0.5070  0.5070  0.4430
  0.4430  0.4375  0.4375  0.4235  0.4235  0.2485  0.4285  0.4285  0.2121  0.2121
  0.1697  0.1697  0.3083  0.3083  0.3156  0.3156  0.2994  0.2686  0.2686  0.2676
  0.2676  0.1794  0.1794  0.2583  0.2316  0.1276  0.1276  0.1859  0.1330  0.1330
  0.1667  0.1423  0.1021  0.0873  0.0841  0.0841  0.0046  0.0055  0.0344  0.0129
  0.0175  0.0151  0.0151  0.0088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    265891.95643259
  -Hartree energ DENC   =   -267179.17821001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.89817374
  PAW double counting   =      9838.35648295    -9450.70265091
  entropy T*S    EENTRO =        -0.01804110
  eigenvalues    EBANDS =     -8419.87869594
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -168.10185249 eV

  energy without entropy =     -168.08381139  energy(sigma->0) =     -168.09283194


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




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


    POTLOK:  cpu time    0.0974: real time    0.0976
    SETDIJ:  cpu time    0.2209: real time    0.2211
     EDDAV:  cpu time   31.6128: real time   31.6780
       DOS:  cpu time    0.0020: real time    0.0020
    CHARGE:  cpu time    0.7223: real time    0.7236
    MIXING:  cpu time    0.0166: real time    0.0166
    --------------------------------------------
      LOOP:  cpu time   32.6720: real time   32.7389

 eigenvalue-minimisations  : 10840
 total energy-change (2. order) :-0.1248559E+01  (-0.9696549E-01)
 number of electron     144.0000025 magnetization 
 augmentation part       -6.8277548 magnetization 

 Broyden mixing:
  rms(total) = 0.86862E+01    rms(broyden)= 0.86862E+01
  rms(prec ) = 0.93269E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4161
  4.7974  2.6483  1.3200  1.3200  0.9186  0.9186  0.4982  0.5068  0.5068  0.4430
  0.4430  0.4381  0.4381  0.4236  0.4236  0.4285  0.4285  0.2485  0.2121  0.2121
  0.1697  0.1697  0.3083  0.3083  0.3158  0.3158  0.2992  0.2687  0.2687  0.2655
  0.2655  0.1794  0.1794  0.2584  0.2315  0.1276  0.1276  0.1859  0.1330  0.1330
  0.1667  0.1423  0.1021  0.0873  0.0841  0.0841  0.0344  0.0046  0.0055  0.0175
  0.0129  0.0151  0.0151  0.0194  0.0088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    265891.95643259
  -Hartree energ DENC   =   -267107.17121694
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.89632714
  PAW double counting   =      9845.10181376    -9457.43205715
  entropy T*S    EENTRO =        -0.01977032
  eigenvalues    EBANDS =     -8493.15028990
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -169.35041145 eV

  energy without entropy =     -169.33064113  energy(sigma->0) =     -169.34052629


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




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


    POTLOK:  cpu time    0.0996: real time    0.0998
    SETDIJ:  cpu time    0.2206: real time    0.2227
     EDDAV:  cpu time   36.1361: real time   36.2123
       DOS:  cpu time    0.0063: real time    0.0063
    CHARGE:  cpu time    0.9389: real time    0.9407
    MIXING:  cpu time    0.0175: real time    0.0175
    --------------------------------------------
      LOOP:  cpu time   37.4189: real time   37.4993

 eigenvalue-minimisations  : 11504
 total energy-change (2. order) :-0.1618031E+01  (-0.2324533E-01)
 number of electron     144.0000024 magnetization 
 augmentation part       -6.8746373 magnetization 

 Broyden mixing:
  rms(total) = 0.85826E+01    rms(broyden)= 0.85826E+01
  rms(prec ) = 0.92718E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4268
  4.8263  2.6546  1.3224  1.3224  0.9145  0.9145  0.6438  0.5030  0.5030  0.4669
  0.4669  0.4441  0.4441  0.4255  0.4255  0.4284  0.4284  0.2485  0.3656  0.3656
  0.2121  0.2121  0.1697  0.1697  0.3083  0.3083  0.3083  0.3099  0.3099  0.3050
  0.3050  0.2681  0.2681  0.1794  0.1794  0.2563  0.2322  0.1276  0.1276  0.1859
  0.1330  0.1330  0.1667  0.1423  0.1021  0.0873  0.0841  0.0841  0.0046  0.0055
  0.0344  0.0129  0.0175  0.0151  0.0151  0.0088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    265891.95643259
  -Hartree energ DENC   =   -267088.41275859
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.86418212
  PAW double counting   =      9852.70065601    -9465.03537037
  entropy T*S    EENTRO =        -0.02093553
  eigenvalues    EBANDS =     -8513.55328800
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -170.96844235 eV

  energy without entropy =     -170.94750682  energy(sigma->0) =     -170.95797459


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




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


    POTLOK:  cpu time    0.0985: real time    0.0988
    SETDIJ:  cpu time    0.2211: real time    0.2233
     EDDAV:  cpu time   28.3087: real time   28.3680
       DOS:  cpu time    0.0017: real time    0.0017
    CHARGE:  cpu time    0.6958: real time    0.6974
    MIXING:  cpu time    0.0173: real time    0.0173
    --------------------------------------------
      LOOP:  cpu time   29.3432: real time   29.4065

 eigenvalue-minimisations  :  9496
 total energy-change (2. order) : 0.3571542E+01  (-0.6162755E-01)
 number of electron     144.0000024 magnetization 
 augmentation part       -6.9358896 magnetization 

 Broyden mixing:
  rms(total) = 0.85334E+01    rms(broyden)= 0.85334E+01
  rms(prec ) = 0.93140E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4317
  4.8300  2.6874  1.3290  1.3290  0.9113  0.9113  0.6948  0.6009  0.6009  0.5054
  0.5054  0.4432  0.4432  0.2485  0.4350  0.4350  0.4256  0.4256  0.4036  0.4036
  0.2121  0.2121  0.1697  0.1697  0.3083  0.3083  0.3207  0.3207  0.2927  0.2927
  0.2680  0.2680  0.1794  0.1794  0.2882  0.2782  0.1276  0.1276  0.2498  0.2333
  0.1859  0.1330  0.1330  0.1667  0.1423  0.1021  0.0873  0.0841  0.0841  0.0046
  0.0055  0.0344  0.0129  0.0175  0.0151  0.0151  0.0088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    265891.95643259
  -Hartree energ DENC   =   -267365.20262029
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.90610960
  PAW double counting   =      9821.95800768    -9434.36549677
  entropy T*S    EENTRO =        -0.01493445
  eigenvalues    EBANDS =     -8233.08318268
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -167.39689986 eV

  energy without entropy =     -167.38196540  energy(sigma->0) =     -167.38943263


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




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


    POTLOK:  cpu time    0.0974: real time    0.0993
    SETDIJ:  cpu time    0.2236: real time    0.2238
     EDDAV:  cpu time   25.0492: real time   25.1005
       DOS:  cpu time    0.0017: real time    0.0017
    CHARGE:  cpu time    0.6972: real time    0.6985
    MIXING:  cpu time    0.0177: real time    0.0178
    --------------------------------------------
      LOOP:  cpu time   26.0868: real time   26.1417

 eigenvalue-minimisations  :  8224
 total energy-change (2. order) :-0.3041432E+02  (-0.2234947E+00)
 number of electron     144.0000024 magnetization 
 augmentation part       -6.9067355 magnetization 

 Broyden mixing:
  rms(total) = 0.85825E+01    rms(broyden)= 0.85825E+01
  rms(prec ) = 0.95610E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4540
  4.7730  2.7577  1.2917  1.2917  1.0088  1.0088  0.9264  0.9264  0.8462  0.5310
  0.5310  0.5057  0.5057  0.4429  0.4429  0.4274  0.4274  0.2485  0.4376  0.4376
  0.2121  0.2121  0.1697  0.1697  0.3406  0.3406  0.3084  0.3084  0.3425  0.3425
  0.3227  0.3133  0.3133  0.2680  0.2680  0.1794  0.1794  0.1276  0.1276  0.2553
  0.2325  0.1859  0.1330  0.1330  0.1667  0.1423  0.1021  0.0873  0.0841  0.0841
  0.0046  0.0055  0.0344  0.0129  0.0175  0.0151  0.0151  0.0088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    265891.95643259
  -Hartree energ DENC   =   -266765.00191293
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.82410862
  PAW double counting   =      9894.83174687    -9507.09084102
  entropy T*S    EENTRO =        -0.01705183
  eigenvalues    EBANDS =     -8863.92649338
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -197.81122465 eV

  energy without entropy =     -197.79417282  energy(sigma->0) =     -197.80269873


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




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


    POTLOK:  cpu time    0.0991: real time    0.0993
    SETDIJ:  cpu time    0.2223: real time    0.2225
     EDDAV:  cpu time   26.0516: real time   26.1002
       DOS:  cpu time    0.0015: real time    0.0015
    CHARGE:  cpu time    0.5421: real time    0.5428
    MIXING:  cpu time    0.0155: real time    0.0155
    --------------------------------------------
      LOOP:  cpu time   26.9320: real time   26.9818

 eigenvalue-minimisations  :  9224
 total energy-change (2. order) : 0.6591261E+01  (-0.7983362E+00)
 number of electron     144.0000024 magnetization 
 augmentation part       -6.6223968 magnetization 

 Broyden mixing:
  rms(total) = 0.92648E+01    rms(broyden)= 0.92648E+01
  rms(prec ) = 0.98629E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4439
  4.7638  2.7334  1.2978  1.2978  0.9336  0.9336  0.9210  0.9210  0.7477  0.5063
  0.5063  0.5202  0.5202  0.4429  0.4429  0.4274  0.4274  0.2485  0.4356  0.4356
  0.2121  0.2121  0.1697  0.1697  0.3464  0.3464  0.3084  0.3084  0.3376  0.3376
  0.3236  0.3126  0.3126  0.2680  0.2680  0.1618  0.1794  0.1794  0.1276  0.1276
  0.2553  0.2325  0.1859  0.1330  0.1330  0.1667  0.1423  0.1021  0.0873  0.0841
  0.0841  0.0046  0.0055  0.0344  0.0129  0.0175  0.0151  0.0151  0.0088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    265891.95643259
  -Hartree energ DENC   =   -266541.44209567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.84693376
  PAW double counting   =      9894.67046063    -9506.81257108
  entropy T*S    EENTRO =        -0.00815609
  eigenvalues    EBANDS =     -9080.99810428
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -191.21996398 eV

  energy without entropy =     -191.21180790  energy(sigma->0) =     -191.21588594


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




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


    POTLOK:  cpu time    0.0789: real time    0.0790
    SETDIJ:  cpu time    0.2075: real time    0.2076
     EDDAV:  cpu time   20.7683: real time   20.7990
       DOS:  cpu time    0.0016: real time    0.0016
    CHARGE:  cpu time    0.5376: real time    0.5383
    MIXING:  cpu time    0.0159: real time    0.0160
    --------------------------------------------
      LOOP:  cpu time   21.6098: real time   21.6415

 eigenvalue-minimisations  :  9488
 total energy-change (2. order) : 0.1018251E+02  (-0.5786949E-01)
 number of electron     144.0000024 magnetization 
 augmentation part       -6.6810605 magnetization 

 Broyden mixing:
  rms(total) = 0.89723E+01    rms(broyden)= 0.89723E+01
  rms(prec ) = 0.96923E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4556
  4.7327  2.7153  1.3063  1.3063  1.0859  0.9203  0.9203  0.9567  0.9567  0.5617
  0.5617  0.4428  0.4428  0.4933  0.4933  0.2485  0.4417  0.4417  0.4255  0.4255
  0.4378  0.4378  0.2121  0.2121  0.1697  0.1697  0.3683  0.3683  0.3084  0.3084
  0.3271  0.3224  0.3224  0.3105  0.3105  0.2680  0.2680  0.1794  0.1794  0.1276
  0.1276  0.2553  0.2325  0.1859  0.1330  0.1330  0.1667  0.1423  0.1021  0.0873
  0.0841  0.0841  0.0046  0.0055  0.0344  0.0129  0.0175  0.0151  0.0151  0.0088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    265891.95643259
  -Hartree energ DENC   =   -267020.01745369
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.94050342
  PAW double counting   =      9846.68697191    -9458.98707912
  entropy T*S    EENTRO =        -0.01706064
  eigenvalues    EBANDS =     -8591.97976461
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -181.03745332 eV

  energy without entropy =     -181.02039268  energy(sigma->0) =     -181.02892300


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




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


    POTLOK:  cpu time    0.0798: real time    0.0800
    SETDIJ:  cpu time    0.2441: real time    0.2457
     EDDAV:  cpu time   22.2990: real time   22.3309
       DOS:  cpu time    0.0015: real time    0.0015
    CHARGE:  cpu time    0.5317: real time    0.5324
    MIXING:  cpu time    0.0165: real time    0.0165
    --------------------------------------------
      LOOP:  cpu time   23.1727: real time   23.2070

 eigenvalue-minimisations  : 10368
 total energy-change (2. order) :-0.1210545E+01  (-0.4117356E-01)
 number of electron     144.0000024 magnetization 
 augmentation part       -6.7117218 magnetization 

 Broyden mixing:
  rms(total) = 0.91233E+01    rms(broyden)= 0.91233E+01
  rms(prec ) = 0.98740E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4856
  4.5556  2.9288  1.7511  1.7511  1.1610  1.1610  0.9649  0.9649  0.8945  0.8945
  0.6064  0.6064  0.5032  0.5032  0.4429  0.4429  0.4290  0.4290  0.4609  0.4609
  0.2485  0.4088  0.4088  0.2121  0.2121  0.1697  0.1697  0.3941  0.3941  0.3084
  0.3084  0.3357  0.3285  0.3285  0.2680  0.2680  0.3075  0.3075  0.1794  0.1794
  0.1276  0.1276  0.2552  0.2325  0.1859  0.1330  0.1330  0.1667  0.1423  0.1021
  0.0873  0.0841  0.0841  0.0046  0.0055  0.0344  0.0129  0.0175  0.0151  0.0151
  0.0088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    265891.95643259
  -Hartree energ DENC   =   -267063.64641972
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.92934490
  PAW double counting   =      9837.91519700    -9450.20360190
  entropy T*S    EENTRO =        -0.01560668
  eigenvalues    EBANDS =     -8549.58565868
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -182.24799864 eV

  energy without entropy =     -182.23239196  energy(sigma->0) =     -182.24019530


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




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


    POTLOK:  cpu time    0.0800: real time    0.0801
    SETDIJ:  cpu time    0.2085: real time    0.2087
     EDDAV:  cpu time   19.3855: real time   19.4124
       DOS:  cpu time    0.0017: real time    0.0017
    CHARGE:  cpu time    0.5127: real time    0.5134
    MIXING:  cpu time    0.0160: real time    0.0161
    --------------------------------------------
      LOOP:  cpu time   20.2043: real time   20.2322

 eigenvalue-minimisations  :  8440
 total energy-change (2. order) :-0.3494464E+02  (-0.7635802E+00)
 number of electron     144.0000024 magnetization 
 augmentation part       -7.0136969 magnetization 

 Broyden mixing:
  rms(total) = 0.87596E+01    rms(broyden)= 0.87596E+01
  rms(prec ) = 0.99857E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5138
  4.5102  3.1178  2.3791  2.3791  1.1917  1.1917  1.0334  1.0334  0.8924  0.8924
  0.6695  0.6695  0.5031  0.5031  0.4429  0.4429  0.4876  0.4876  0.4292  0.4292
  0.2485  0.4193  0.4193  0.4295  0.4295  0.2121  0.2121  0.1697  0.1697  0.3084
  0.3084  0.3473  0.3473  0.3249  0.3249  0.3134  0.3134  0.2680  0.2680  0.1794
  0.1794  0.2552  0.1276  0.1276  0.2326  0.1859  0.1330  0.1330  0.1667  0.1423
  0.1021  0.0873  0.0841  0.0841  0.0046  0.0055  0.0344  0.0129  0.0175  0.0151
  0.0151  0.0088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    265891.95643259
  -Hartree energ DENC   =   -266760.86341248
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.13799209
  PAW double counting   =      9898.02777182    -9510.20202102
  entropy T*S    EENTRO =        -0.01007062
  eigenvalues    EBANDS =     -8887.22435485
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -217.19264298 eV

  energy without entropy =     -217.18257235  energy(sigma->0) =     -217.18760767


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




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


    POTLOK:  cpu time    0.0794: real time    0.0795
    SETDIJ:  cpu time    0.2075: real time    0.2088
     EDDAV:  cpu time   19.8992: real time   19.9275
       DOS:  cpu time    0.0017: real time    0.0017
    CHARGE:  cpu time    0.5406: real time    0.5413
    MIXING:  cpu time    0.0171: real time    0.0171
    --------------------------------------------
      LOOP:  cpu time   20.7454: real time   20.7759

 eigenvalue-minimisations  :  9112
 total energy-change (2. order) :-0.1047955E+02  (-0.4099433E+01)
 number of electron     144.0000024 magnetization 
 augmentation part       -6.3829345 magnetization 

 Broyden mixing:
  rms(total) = 0.99452E+01    rms(broyden)= 0.99452E+01
  rms(prec ) = 0.10363E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5429
  4.7649  3.1384  3.0801  3.0801  1.1904  1.1904  1.0908  1.0908  0.8955  0.8955
  0.7075  0.7075  0.5032  0.5032  0.4429  0.4429  0.5164  0.5164  0.4292  0.4292
  0.2485  0.4522  0.4522  0.4119  0.4119  0.2121  0.2121  0.1697  0.1697  0.3923
  0.3923  0.3084  0.3084  0.2680  0.2680  0.3223  0.3223  0.3145  0.3089  0.3089
  0.1794  0.1794  0.1276  0.1276  0.2552  0.2325  0.1859  0.1330  0.1330  0.1667
  0.1423  0.1021  0.0873  0.0841  0.0841  0.0046  0.0055  0.0344  0.0129  0.0175
  0.0151  0.0151  0.0088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    265891.95643259
  -Hartree energ DENC   =   -265122.78490199
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.23642107
  PAW double counting   =     10102.07340101    -9713.78075679
  entropy T*S    EENTRO =        -0.01356811
  eigenvalues    EBANDS =    -10536.14738419
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -227.67219488 eV

  energy without entropy =     -227.65862676  energy(sigma->0) =     -227.66541082


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




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


    POTLOK:  cpu time    0.0814: real time    0.0837
    SETDIJ:  cpu time    0.2082: real time    0.2083
     EDDAV:  cpu time   22.4354: real time   22.4670
       DOS:  cpu time    0.0016: real time    0.0016
    CHARGE:  cpu time    0.5423: real time    0.5430
    MIXING:  cpu time    0.0172: real time    0.0172
    --------------------------------------------
      LOOP:  cpu time   23.2861: real time   23.3207

 eigenvalue-minimisations  : 10256
 total energy-change (2. order) :-0.5032374E+02  (-0.2685357E+01)
 number of electron     144.0000024 magnetization 
 augmentation part       -7.6274467 magnetization 

 Broyden mixing:
  rms(total) = 0.96273E+01    rms(broyden)= 0.96273E+01
  rms(prec ) = 0.11183E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5393
  4.7463  3.1377  3.1770  3.1770  1.1908  1.1908  1.0956  1.0956  0.8948  0.8948
  0.7139  0.7139  0.5032  0.5032  0.4429  0.4429  0.5182  0.5182  0.4292  0.4292
  0.2485  0.4539  0.4539  0.4095  0.4095  0.2121  0.2121  0.1697  0.1697  0.3862
  0.3862  0.3084  0.3084  0.3189  0.3164  0.3164  0.3167  0.3167  0.2680  0.2680
  0.1794  0.1794  0.2552  0.1276  0.1276  0.2325  0.1859  0.1330  0.1330  0.1667
  0.1423  0.0841  0.0841  0.1021  0.0873  0.0046  0.0055  0.0344  0.0129  0.0175
  0.0151  0.0151  0.1194  0.0088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    265891.95643259
  -Hartree energ DENC   =   -264947.03391481
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.74890452
  PAW double counting   =     10106.92020950    -9718.51379537
  entropy T*S    EENTRO =        -0.01914565
  eigenvalues    EBANDS =    -10761.81782046
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -277.99593506 eV

  energy without entropy =     -277.97678940  energy(sigma->0) =     -277.98636223


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




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


    POTLOK:  cpu time    0.0810: real time    0.0815
    SETDIJ:  cpu time    0.2073: real time    0.2075
     EDDAV:  cpu time   23.6020: real time   23.6354
       DOS:  cpu time    0.0015: real time    0.0015
    CHARGE:  cpu time    0.5381: real time    0.5388
    MIXING:  cpu time    0.0176: real time    0.0176
    --------------------------------------------
      LOOP:  cpu time   24.4476: real time   24.4824

 eigenvalue-minimisations  : 11160
 total energy-change (2. order) : 0.1072429E+02  (-0.6349000E+00)
 number of electron     144.0000024 magnetization 
 augmentation part       -7.5550198 magnetization 

 Broyden mixing:
  rms(total) = 0.10401E+02    rms(broyden)= 0.10401E+02
  rms(prec ) = 0.11733E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5389
  4.6584  3.1511  3.1630  3.1630  1.1929  1.1929  1.1156  1.1156  0.8934  0.8934
  0.7193  0.7193  0.5032  0.5032  0.4429  0.4429  0.5379  0.5379  0.4292  0.4292
  0.4679  0.4679  0.2485  0.3148  0.4107  0.4107  0.2121  0.2121  0.1697  0.1697
  0.3875  0.3875  0.3084  0.3084  0.3521  0.3279  0.3279  0.2680  0.2680  0.1794
  0.1794  0.3044  0.3044  0.1276  0.1276  0.2552  0.2631  0.2325  0.1859  0.1330
  0.1330  0.1667  0.1423  0.1021  0.0873  0.0841  0.0841  0.0046  0.0055  0.0344
  0.0129  0.0175  0.0151  0.0151  0.0088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    265891.95643259
  -Hartree energ DENC   =   -265110.95847906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.84208273
  PAW double counting   =     10083.45006569    -9695.04556554
  entropy T*S    EENTRO =        -0.01670197
  eigenvalues    EBANDS =    -10587.07631559
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -267.27164294 eV

  energy without entropy =     -267.25494098  energy(sigma->0) =     -267.26329196


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




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


    POTLOK:  cpu time    0.0807: real time    0.0808
    SETDIJ:  cpu time    0.2083: real time    0.2085
     EDDAV:  cpu time   23.4157: real time   23.4500
       DOS:  cpu time    0.0016: real time    0.0016
    CHARGE:  cpu time    0.5369: real time    0.5376
    MIXING:  cpu time    0.0181: real time    0.0182
    --------------------------------------------
      LOOP:  cpu time   24.2613: real time   24.2966

 eigenvalue-minimisations  : 10912
 total energy-change (2. order) : 0.1470454E+02  (-0.1568292E+01)
 number of electron     144.0000024 magnetization 
 augmentation part       -6.9491609 magnetization 

 Broyden mixing:
  rms(total) = 0.10645E+02    rms(broyden)= 0.10645E+02
  rms(prec ) = 0.11396E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5327
  4.6542  3.1513  3.1790  3.1790  1.1929  1.1929  1.1171  1.1171  0.8931  0.8931
  0.7202  0.7202  0.5032  0.5032  0.4429  0.4429  0.5382  0.5382  0.3569  0.4292
  0.4292  0.4672  0.4672  0.2485  0.4104  0.4104  0.2121  0.2121  0.1697  0.1697
  0.3869  0.3869  0.3084  0.3084  0.3481  0.3281  0.3281  0.2680  0.2680  0.1794
  0.1794  0.3041  0.3041  0.1276  0.1276  0.2552  0.2653  0.2325  0.1859  0.1330
  0.1330  0.1667  0.1423  0.0841  0.0841  0.1021  0.0873  0.0046  0.0055  0.0344
  0.0129  0.0175  0.0151  0.0151  0.0604  0.0088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    265891.95643259
  -Hartree energ DENC   =   -264827.82348452
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.76866699
  PAW double counting   =     10126.35699881    -9737.82244403
  entropy T*S    EENTRO =        -0.01504070
  eigenvalues    EBANDS =    -10855.71190457
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -252.56710573 eV

  energy without entropy =     -252.55206503  energy(sigma->0) =     -252.55958538


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




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


    POTLOK:  cpu time    0.0813: real time    0.0814
    SETDIJ:  cpu time    0.2072: real time    0.2075
     EDDAV:  cpu time   23.4443: real time   23.4777
       DOS:  cpu time    0.0016: real time    0.0016
    CHARGE:  cpu time    0.5331: real time    0.5338
    MIXING:  cpu time    0.0178: real time    0.0178
    --------------------------------------------
      LOOP:  cpu time   24.2853: real time   24.3198

 eigenvalue-minimisations  : 11008
 total energy-change (2. order) : 0.8253513E-01  (-0.3135460E-01)
 number of electron     144.0000024 magnetization 
 augmentation part       -6.9393067 magnetization 

 Broyden mixing:
  rms(total) = 0.10732E+02    rms(broyden)= 0.10732E+02
  rms(prec ) = 0.11474E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5313
  4.5685  3.1480  3.1979  3.1979  1.1925  1.1925  1.1195  1.1195  0.8933  0.8933
  0.7246  0.7246  0.4536  0.5032  0.5032  0.4429  0.4429  0.5374  0.5374  0.2485
  0.4292  0.4292  0.4684  0.4684  0.4114  0.4114  0.2121  0.2121  0.1697  0.1697
  0.3879  0.3879  0.3084  0.3084  0.3572  0.3277  0.3277  0.2680  0.2680  0.3033
  0.3033  0.1794  0.1794  0.2130  0.2130  0.1276  0.1276  0.2552  0.2656  0.2325
  0.1859  0.1330  0.1330  0.1667  0.1423  0.1021  0.0873  0.0841  0.0841  0.0046
  0.0055  0.0344  0.0129  0.0175  0.0151  0.0151  0.0088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    265891.95643259
  -Hartree energ DENC   =   -264835.19185484
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.77809141
  PAW double counting   =     10126.36858441    -9737.83159091
  entropy T*S    EENTRO =        -0.01439259
  eigenvalues    EBANDS =    -10848.25466152
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -252.48457060 eV

  energy without entropy =     -252.47017801  energy(sigma->0) =     -252.47737431


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




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


    POTLOK:  cpu time    0.0782: real time    0.0783
    SETDIJ:  cpu time    0.2048: real time    0.2049
     EDDAV:  cpu time   23.6379: real time   23.6718
       DOS:  cpu time    0.0015: real time    0.0015
    CHARGE:  cpu time    0.5339: real time    0.5346
    MIXING:  cpu time    0.0190: real time    0.0190
    --------------------------------------------
      LOOP:  cpu time   24.4752: real time   24.5101

 eigenvalue-minimisations  : 11136
 total energy-change (2. order) : 0.7976736E+01  (-0.5306563E-01)
 number of electron     144.0000024 magnetization 
 augmentation part       -6.8700677 magnetization 

 Broyden mixing:
  rms(total) = 0.10809E+02    rms(broyden)= 0.10809E+02
  rms(prec ) = 0.11492E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5259
  4.5678  3.1505  3.1885  3.1885  1.1926  1.1926  1.1198  1.1198  0.8927  0.8927
  0.7244  0.7244  0.5032  0.5032  0.4429  0.4429  0.5366  0.5366  0.4039  0.4292
  0.4292  0.4682  0.4682  0.2485  0.4116  0.4116  0.2121  0.2121  0.1697  0.1697
  0.3887  0.3887  0.3084  0.3084  0.3596  0.1660  0.3274  0.3274  0.2680  0.2680
  0.3039  0.3039  0.1794  0.1794  0.2454  0.2454  0.1276  0.1276  0.2552  0.2631
  0.2325  0.1859  0.1330  0.1330  0.1667  0.1423  0.1021  0.0873  0.0841  0.0841
  0.0046  0.0055  0.0344  0.0129  0.0175  0.0151  0.0151  0.0088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    265891.95643259
  -Hartree energ DENC   =   -265007.21534731
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.82017186
  PAW double counting   =     10098.11712809    -9709.63259959
  entropy T*S    EENTRO =        -0.01587691
  eigenvalues    EBANDS =    -10668.15840297
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -244.50783429 eV

  energy without entropy =     -244.49195738  energy(sigma->0) =     -244.49989583


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




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


    POTLOK:  cpu time    0.0822: real time    0.0840
    SETDIJ:  cpu time    0.2040: real time    0.2042
     EDDAV:  cpu time   22.9147: real time   22.9470
       DOS:  cpu time    0.0046: real time    0.0046
    CHARGE:  cpu time    0.9219: real time    0.9228
    MIXING:  cpu time    0.0184: real time    0.0184
    --------------------------------------------
      LOOP:  cpu time   24.1458: real time   24.1810

 eigenvalue-minimisations  : 10832
 total energy-change (2. order) :-0.7786054E+00  (-0.5014347E-02)
 number of electron     144.0000024 magnetization 
 augmentation part       -6.8715888 magnetization 

 Broyden mixing:
  rms(total) = 0.10854E+02    rms(broyden)= 0.10854E+02
  rms(prec ) = 0.11536E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5370
  4.7043  3.1456  3.2484  3.2484  1.1957  1.1957  1.1225  1.1225  0.8965  0.8965
  0.6331  0.7207  0.7207  0.5032  0.5032  0.4429  0.4429  0.5288  0.5288  0.2485
  0.4292  0.4292  0.3776  0.3776  0.4548  0.4548  0.2121  0.2121  0.1697  0.1697
  0.4109  0.4109  0.3780  0.3780  0.3833  0.3833  0.3084  0.3084  0.3679  0.1794
  0.1794  0.3267  0.3267  0.2680  0.2680  0.3060  0.3060  0.1276  0.1276  0.2325
  0.2554  0.2554  0.1859  0.1330  0.1330  0.1667  0.1423  0.1021  0.0873  0.0841
  0.0841  0.0046  0.0055  0.0344  0.0129  0.0175  0.0151  0.0151  0.0088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    265891.95643259
  -Hartree energ DENC   =   -264984.63988363
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.81494174
  PAW double counting   =     10100.78112323    -9712.29091691
  entropy T*S    EENTRO =        -0.01485648
  eigenvalues    EBANDS =    -10691.52440041
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -245.28643968 eV

  energy without entropy =     -245.27158320  energy(sigma->0) =     -245.27901144


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




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


    POTLOK:  cpu time    0.0810: real time    0.0812
    SETDIJ:  cpu time    0.2060: real time    0.2061
     EDDAV:  cpu time   19.1484: real time   19.1754
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.4771: real time    0.4777
    MIXING:  cpu time    0.0194: real time    0.0194
    --------------------------------------------
      LOOP:  cpu time   19.9332: real time   19.9612

 eigenvalue-minimisations  :  8704
 total energy-change (2. order) :-0.1159051E+01  (-0.2879654E-01)
 number of electron     144.0000024 magnetization 
 augmentation part       -6.7754256 magnetization 

 Broyden mixing:
  rms(total) = 0.11027E+02    rms(broyden)= 0.11027E+02
  rms(prec ) = 0.11646E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5341
  4.6884  3.1427  3.2467  3.2467  1.1974  1.1974  1.1171  1.1171  0.8982  0.8982
  0.6770  0.7161  0.7161  0.5032  0.5032  0.4429  0.4429  0.4498  0.4498  0.5261
  0.5261  0.2485  0.4292  0.4292  0.4601  0.4601  0.2121  0.2121  0.1697  0.1697
  0.4141  0.4141  0.3757  0.3757  0.3861  0.3861  0.3084  0.3084  0.3681  0.1794
  0.1794  0.3271  0.3271  0.2680  0.2680  0.3048  0.3048  0.1276  0.1276  0.2552
  0.2596  0.2325  0.1330  0.1330  0.1859  0.0841  0.0841  0.0873  0.1021  0.1423
  0.1667  0.0046  0.0055  0.0344  0.0129  0.0175  0.0151  0.0151  0.1617  0.0088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    265891.95643259
  -Hartree energ DENC   =   -264927.92871780
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.81277600
  PAW double counting   =     10128.24767247    -9739.73933724
  entropy T*S    EENTRO =        -0.01471755
  eigenvalues    EBANDS =    -10749.41505101
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -246.44549087 eV

  energy without entropy =     -246.43077332  energy(sigma->0) =     -246.43813210


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




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


    POTLOK:  cpu time    0.0833: real time    0.0834
    SETDIJ:  cpu time    0.2080: real time    0.2082
     EDDAV:  cpu time   21.3301: real time   21.3602
       DOS:  cpu time    0.0017: real time    0.0017
    CHARGE:  cpu time    0.5314: real time    0.5319
    MIXING:  cpu time    0.0180: real time    0.0180
    --------------------------------------------
      LOOP:  cpu time   22.1724: real time   22.2033

 eigenvalue-minimisations  :  9696
 total energy-change (2. order) : 0.1820073E+01  (-0.1455251E+00)
 number of electron     144.0000024 magnetization 
 augmentation part       -7.0300384 magnetization 

 Broyden mixing:
  rms(total) = 0.10747E+02    rms(broyden)= 0.10747E+02
  rms(prec ) = 0.11577E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5685
  4.5484  3.3759  3.3759  3.1039  1.4802  1.4802  1.1399  1.1399  1.0589  1.0589
  0.9028  0.9028  0.9069  0.7090  0.7090  0.5654  0.5654  0.5032  0.5032  0.4429
  0.4429  0.5059  0.5059  0.4291  0.4291  0.2485  0.4141  0.4141  0.2121  0.2121
  0.1697  0.1697  0.3686  0.3686  0.4232  0.4232  0.4134  0.4134  0.3084  0.3084
  0.2680  0.2680  0.3268  0.3268  0.3242  0.3083  0.3083  0.1794  0.1794  0.1276
  0.1276  0.2551  0.2325  0.2468  0.1859  0.1330  0.1330  0.1667  0.1423  0.1021
  0.0873  0.0841  0.0841  0.0046  0.0055  0.0344  0.0129  0.0175  0.0151  0.0151
  0.0088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    265891.95643259
  -Hartree energ DENC   =   -265155.75521858
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.76114017
  PAW double counting   =     10126.15048151    -9737.71120073
  entropy T*S    EENTRO =        -0.01276380
  eigenvalues    EBANDS =    -10519.75301277
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -244.62541828 eV

  energy without entropy =     -244.61265448  energy(sigma->0) =     -244.61903638


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




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


    POTLOK:  cpu time    0.0734: real time    0.0735
    SETDIJ:  cpu time    0.2008: real time    0.2010
