 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  0.321-  11 2.74  11 2.74  11 2.74
  11  0.667  0.333  0.343-  12 2.74  12 2.74  12 2.74  10 2.74  10 2.74  10 2.74
  12  0.000  0.000  0.365-  11 2.74  11 2.74  11 2.74
  13  0.667  0.333  0.405-  14 2.74  14 2.74  14 2.74  15 3.65
  14  0.333  0.667  0.427-  15 2.74  15 2.74  15 2.74  13 2.74  13 2.74  13 2.74
  15  0.667  0.333  0.449-  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  0.489-  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  0.511-  16 2.74  16 2.74  16 2.74  18 2.74  18 2.74  18 2.74
  18  0.333  0.667  0.533-  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  0.32060950
   0.66666667  0.33333333  0.34283754
   0.00000000  0.00000000  0.36505978
   0.66666667  0.33333333  0.40473468
   0.33333333  0.66666667  0.42696459
   0.66666667  0.33333333  0.44918470
   0.33333333  0.66666667  0.48867455
   0.00000000  0.00000000  0.51090632
   0.33333333  0.66666667  0.53320305
 
 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 26.35003486
   1.76963607  1.02169986 28.17689729
   0.00000000  0.00000000 30.00328377
   1.76963607  1.02169986 33.26405720
  -0.00000000  2.04339972 35.09107412
   1.76963607  1.02169986 36.91728488
  -0.00000000  2.04339972 40.16285025
   0.00000000  0.00000000 41.99001938
  -0.00000000  2.04339972 43.82252757
 


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


 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   :      10784.95 KBytes
  max/ min on nodes  :       2719.38       2681.89


 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   108741. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       5318. kBytes
   fftplans  :       7542. kBytes
   grid      :      11833. kBytes
   one-center:         77. kBytes
   wavefun   :      53971. kBytes
 
     INWAV:  cpu time    0.0001: 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         1605
 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    0.0026: real time    0.0026


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


    POTLOK:  cpu time    0.1777: real time    0.1823
    SETDIJ:  cpu time    0.5158: real time    0.5174
     EDDAV:  cpu time   55.6862: real time   55.9024
       DOS:  cpu time    0.0071: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time   56.3870: real time   56.6094

 eigenvalue-minimisations  :  7992
 total energy-change (2. order) : 0.9460971E+03  (-0.5669741E+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  =    270803.62876312
  -Hartree energ DENC   =   -278881.96358369
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -21.71576347
  PAW double counting   =      7205.11745928    -6814.01962201
  entropy T*S    EENTRO =        -0.01074158
  eigenvalues    EBANDS =      -521.20045417
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       946.09706115 eV

  energy without entropy =      946.10780273  energy(sigma->0) =      946.10243194


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




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


     EDDAV:  cpu time   57.5459: real time   57.7626
       DOS:  cpu time    0.0052: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time   57.5510: real time   57.7677

 eigenvalue-minimisations  :  8376
 total energy-change (2. order) :-0.9114339E+03  (-0.8850588E+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  =    270803.62876312
  -Hartree energ DENC   =   -278881.96358369
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -21.71576347
  PAW double counting   =      7205.11745928    -6814.01962201
  entropy T*S    EENTRO =        -0.00954182
  eigenvalues    EBANDS =     -1432.63559326
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        34.66312182 eV

  energy without entropy =       34.67266364  energy(sigma->0) =       34.66789273


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




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


     EDDAV:  cpu time   54.4744: real time   54.7022
       DOS:  cpu time    0.0062: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time   54.4806: real time   54.7085

 eigenvalue-minimisations  :  7784
 total energy-change (2. order) :-0.9675120E+02  (-0.9370152E+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  =    270803.62876312
  -Hartree energ DENC   =   -278881.96358369
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -21.71576347
  PAW double counting   =      7205.11745928    -6814.01962201
  entropy T*S    EENTRO =        -0.01236215
  eigenvalues    EBANDS =     -1529.38397771
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -62.08808296 eV

  energy without entropy =      -62.07572081  energy(sigma->0) =      -62.08190188


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




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


     EDDAV:  cpu time   65.0493: real time   65.3143
       DOS:  cpu time    0.0058: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time   65.0551: real time   65.3201

 eigenvalue-minimisations  :  9592
 total energy-change (2. order) :-0.5860101E+01  (-0.5744588E+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  =    270803.62876312
  -Hartree energ DENC   =   -278881.96358369
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -21.71576347
  PAW double counting   =      7205.11745928    -6814.01962201
  entropy T*S    EENTRO =        -0.01247970
  eigenvalues    EBANDS =     -1535.24396152
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -67.94818433 eV

  energy without entropy =      -67.93570462  energy(sigma->0) =      -67.94194447


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




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


     EDDAV:  cpu time   62.6380: real time   62.8869
       DOS:  cpu time    0.0036: real time    0.0036
    CHARGE:  cpu time    2.0379: real time    2.0470
    MIXING:  cpu time    0.0090: real time    0.0090
    --------------------------------------------
      LOOP:  cpu time   64.6885: real time   64.9465

 eigenvalue-minimisations  :  9376
 total energy-change (2. order) :-0.2083043E+00  (-0.2064985E+00)
 number of electron     144.0000028 magnetization 
 augmentation part       -1.7596081 magnetization 

 Broyden mixing:
  rms(total) = 0.16574E+02    rms(broyden)= 0.16574E+02
  rms(prec ) = 0.16883E+02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -278881.96358369
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -21.71576347
  PAW double counting   =      7205.11745928    -6814.01962201
  entropy T*S    EENTRO =        -0.01258782
  eigenvalues    EBANDS =     -1535.45215774
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -68.15648866 eV

  energy without entropy =      -68.14390084  energy(sigma->0) =      -68.15019475


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




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


    POTLOK:  cpu time    0.2012: real time    0.2025
    SETDIJ:  cpu time    0.4949: real time    0.4968
     EDDAV:  cpu time   67.2969: real time   67.6884
       DOS:  cpu time    0.0048: real time    0.0048
    CHARGE:  cpu time    2.6461: real time    2.6677
    MIXING:  cpu time    0.0094: real time    0.0095
    --------------------------------------------
      LOOP:  cpu time   70.6533: real time   71.0698

 eigenvalue-minimisations  :  9496
 total energy-change (2. order) :-0.9913257E+04  (-0.1007533E+05)
 number of electron     144.0000012 magnetization 
 augmentation part      -28.9769154 magnetization 

 Broyden mixing:
  rms(total) = 0.59227E+03    rms(broyden)= 0.59227E+03
  rms(prec ) = 0.59286E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0045
  0.0045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -279544.75264122
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -21.67700005
  PAW double counting   =      8160.99371533    -7770.16479904
  entropy T*S    EENTRO =        -0.00265019
  eigenvalues    EBANDS =    -10785.69964004
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -9981.41324842 eV

  energy without entropy =    -9981.41059823  energy(sigma->0) =    -9981.41192333


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




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


    POTLOK:  cpu time    0.1775: real time    0.1782
    SETDIJ:  cpu time    0.5002: real time    0.5015
     EDDAV:  cpu time   68.4541: real time   68.7607
       DOS:  cpu time    0.0055: real time    0.0055
    CHARGE:  cpu time    2.2525: real time    2.2602
    MIXING:  cpu time    0.0084: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time   71.3982: real time   71.7145

 eigenvalue-minimisations  : 10472
 total energy-change (2. order) :-0.1563473E+04  (-0.9479685E+03)
 number of electron     144.0000009 magnetization 
 augmentation part      -19.3248560 magnetization 

 Broyden mixing:
  rms(total) = 0.97342E+02    rms(broyden)= 0.97342E+02
  rms(prec ) = 0.10179E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1231
  0.2414  0.0049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -279627.39984375
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -21.61567702
  PAW double counting   =      7997.33357429    -7606.46561075
  entropy T*S    EENTRO =        -0.00516136
  eigenvalues    EBANDS =    -12266.62286143
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =    -11544.88581324 eV

  energy without entropy =   -11544.88065187  energy(sigma->0) =   -11544.88323255


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




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


    POTLOK:  cpu time    0.1741: real time    0.1748
    SETDIJ:  cpu time    0.4841: real time    0.4856
     EDDAV:  cpu time   79.2048: real time   79.5242
       DOS:  cpu time    0.0050: real time    0.0049
    CHARGE:  cpu time    2.7044: real time    2.7150
    MIXING:  cpu time    0.0096: real time    0.0096
    --------------------------------------------
      LOOP:  cpu time   82.5819: real time   82.9140

 eigenvalue-minimisations  : 12352
 total energy-change (2. order) : 0.4743462E+04  (-0.2293122E+05)
 number of electron     144.0000018 magnetization 
 augmentation part       12.7158212 magnetization 

 Broyden mixing:
  rms(total) = 0.10568E+03    rms(broyden)= 0.10568E+03
  rms(prec ) = 0.10695E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0827
  0.2329  0.0049  0.0103

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -275133.22440460
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -23.51672573
  PAW double counting   =      7615.90294340    -7227.07709311
  entropy T*S    EENTRO =        -0.00166455
  eigenvalues    EBANDS =    -12013.39699417
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -6801.42417198 eV

  energy without entropy =    -6801.42250743  energy(sigma->0) =    -6801.42333971


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




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


    POTLOK:  cpu time    0.1919: real time    0.1928
    SETDIJ:  cpu time    0.5714: real time    0.5733
     EDDAV:  cpu time   81.2240: real time   81.5740
       DOS:  cpu time    0.0049: real time    0.0049
    CHARGE:  cpu time    2.6538: real time    2.6633
    MIXING:  cpu time    0.0085: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time   84.6544: real time   85.0169

 eigenvalue-minimisations  : 12880
 total energy-change (2. order) :-0.1037710E+04  (-0.9510570E+03)
 number of electron     144.0000023 magnetization 
 augmentation part       12.9660610 magnetization 

 Broyden mixing:
  rms(total) = 0.38215E+02    rms(broyden)= 0.38215E+02
  rms(prec ) = 0.42525E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0682
  0.2440  0.0165  0.0049  0.0074

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -275113.38161197
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -23.47988652
  PAW double counting   =      7577.61567904    -7188.77341345
  entropy T*S    EENTRO =        -0.00534635
  eigenvalues    EBANDS =    -13070.99931651
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -7839.13412897 eV

  energy without entropy =    -7839.12878262  energy(sigma->0) =    -7839.13145580


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




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


    POTLOK:  cpu time    0.1863: real time    0.1869
    SETDIJ:  cpu time    0.5867: real time    0.5887
     EDDAV:  cpu time   79.0345: real time   79.3383
       DOS:  cpu time    0.0059: real time    0.0059
    CHARGE:  cpu time    2.5836: real time    2.5929
    MIXING:  cpu time    0.0102: real time    0.0102
    --------------------------------------------
      LOOP:  cpu time   82.4072: real time   82.7230

 eigenvalue-minimisations  : 12248
 total energy-change (2. order) : 0.3165012E+04  (-0.3680418E+03)
 number of electron     144.0000025 magnetization 
 augmentation part       11.8702985 magnetization 

 Broyden mixing:
  rms(total) = 0.33646E+02    rms(broyden)= 0.33646E+02
  rms(prec ) = 0.37466E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0816
  0.2360  0.1032  0.0574  0.0049  0.0064

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -276620.23873772
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -23.95159536
  PAW double counting   =      7660.41141960    -7272.02433971
  entropy T*S    EENTRO =        -0.00919749
  eigenvalues    EBANDS =     -8398.19927682
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -4674.12196071 eV

  energy without entropy =    -4674.11276322  energy(sigma->0) =    -4674.11736196


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




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


    POTLOK:  cpu time    0.1979: real time    0.1988
    SETDIJ:  cpu time    0.5007: real time    0.5026
     EDDAV:  cpu time   75.8436: real time   76.1562
       DOS:  cpu time    0.0045: real time    0.0045
    CHARGE:  cpu time    2.3030: real time    2.3116
    MIXING:  cpu time    0.0117: real time    0.0117
    --------------------------------------------
      LOOP:  cpu time   78.8615: real time   79.1854

 eigenvalue-minimisations  : 11640
 total energy-change (2. order) : 0.1593908E+04  (-0.3618506E+03)
 number of electron     144.0000023 magnetization 
 augmentation part        6.4797560 magnetization 

 Broyden mixing:
  rms(total) = 0.53412E+02    rms(broyden)= 0.53412E+02
  rms(prec ) = 0.54991E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0982
  0.2359  0.1271  0.1271  0.0880  0.0049  0.0064

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -276899.75332415
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.33387126
  PAW double counting   =      7819.95160058    -7431.88982425
  entropy T*S    EENTRO =        -0.00429206
  eigenvalues    EBANDS =     -6524.07406343
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3080.21400778 eV

  energy without entropy =    -3080.20971572  energy(sigma->0) =    -3080.21186175


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




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


    POTLOK:  cpu time    0.1966: real time    0.1973
    SETDIJ:  cpu time    0.4741: real time    0.4759
     EDDAV:  cpu time   77.2420: real time   77.5712
       DOS:  cpu time    0.0053: real time    0.0053
    CHARGE:  cpu time    2.4541: real time    2.4630
    MIXING:  cpu time    0.0104: real time    0.0104
    --------------------------------------------
      LOOP:  cpu time   80.3826: real time   80.7231

 eigenvalue-minimisations  : 12016
 total energy-change (2. order) :-0.2263003E+03  (-0.4273518E+03)
 number of electron     144.0000026 magnetization 
 augmentation part        9.7177108 magnetization 

 Broyden mixing:
  rms(total) = 0.35746E+02    rms(broyden)= 0.35746E+02
  rms(prec ) = 0.39018E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0914
  0.2381  0.1449  0.1449  0.0887  0.0049  0.0064  0.0116

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -277350.52812256
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.38502496
  PAW double counting   =      7821.12854077    -7433.18121932
  entropy T*S    EENTRO =        -0.00599947
  eigenvalues    EBANDS =     -6299.43225277
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3306.51431152 eV

  energy without entropy =    -3306.50831205  energy(sigma->0) =    -3306.51131179


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




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


    POTLOK:  cpu time    0.2040: real time    0.2050
    SETDIJ:  cpu time    0.4823: real time    0.4840
     EDDAV:  cpu time   68.7237: real time   68.9964
       DOS:  cpu time    0.0054: real time    0.0054
    CHARGE:  cpu time    2.6577: real time    2.6682
    MIXING:  cpu time    0.0114: real time    0.0114
    --------------------------------------------
      LOOP:  cpu time   72.0843: real time   72.3704

 eigenvalue-minimisations  : 10664
 total energy-change (2. order) : 0.2575151E+03  (-0.1065412E+03)
 number of electron     144.0000027 magnetization 
 augmentation part        9.5888603 magnetization 

 Broyden mixing:
  rms(total) = 0.30127E+02    rms(broyden)= 0.30127E+02
  rms(prec ) = 0.33689E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1569
  0.6924  0.1944  0.1111  0.1111  0.0861  0.0491  0.0049  0.0064

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -277246.33453879
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.48415382
  PAW double counting   =      8147.11462045    -7759.24478714
  entropy T*S    EENTRO =        -0.00886978
  eigenvalues    EBANDS =     -6145.93124561
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3048.99920791 eV

  energy without entropy =    -3048.99033812  energy(sigma->0) =    -3048.99477301


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




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


    POTLOK:  cpu time    0.1983: real time    0.1990
    SETDIJ:  cpu time    0.4812: real time    0.4827
     EDDAV:  cpu time   72.1471: real time   72.4509
       DOS:  cpu time    0.0045: real time    0.0044
    CHARGE:  cpu time    2.7707: real time    2.7820
    MIXING:  cpu time    0.0103: real time    0.0103
    --------------------------------------------
      LOOP:  cpu time   75.6121: real time   75.9295

 eigenvalue-minimisations  : 11224
 total energy-change (2. order) :-0.9816921E+01  (-0.1210940E+02)
 number of electron     144.0000027 magnetization 
 augmentation part        8.9175244 magnetization 

 Broyden mixing:
  rms(total) = 0.31087E+02    rms(broyden)= 0.31087E+02
  rms(prec ) = 0.34502E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1395
  0.7105  0.1876  0.1147  0.1147  0.0730  0.0049  0.0064  0.0384  0.0050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -277248.58512701
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.48633753
  PAW double counting   =      8146.29248923    -7758.42500210
  entropy T*S    EENTRO =        -0.00897700
  eigenvalues    EBANDS =     -6153.49294097
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3058.81612858 eV

  energy without entropy =    -3058.80715158  energy(sigma->0) =    -3058.81164008


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




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


    POTLOK:  cpu time    0.1968: real time    0.1976
    SETDIJ:  cpu time    0.4879: real time    0.4893
     EDDAV:  cpu time   68.4668: real time   68.7398
       DOS:  cpu time    0.0061: real time    0.0061
    CHARGE:  cpu time    2.5117: real time    2.5229
    MIXING:  cpu time    0.0125: real time    0.0126
    --------------------------------------------
      LOOP:  cpu time   71.6817: real time   71.9684

 eigenvalue-minimisations  : 10568
 total energy-change (2. order) :-0.3659795E+02  (-0.4274757E+01)
 number of electron     144.0000027 magnetization 
 augmentation part        8.8950687 magnetization 

 Broyden mixing:
  rms(total) = 0.71315E+02    rms(broyden)= 0.71315E+02
  rms(prec ) = 0.72923E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1232
  0.6709  0.1860  0.1107  0.1107  0.0663  0.0342  0.0342  0.0049  0.0064  0.0073

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -277322.79719140
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.45535949
  PAW double counting   =      8268.57837485    -7880.54633114
  entropy T*S    EENTRO =        -0.01460170
  eigenvalues    EBANDS =     -6116.06873738
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3095.41407947 eV

  energy without entropy =    -3095.39947777  energy(sigma->0) =    -3095.40677862


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




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


    POTLOK:  cpu time    0.1939: real time    0.1950
    SETDIJ:  cpu time    0.4849: real time    0.4866
     EDDAV:  cpu time   64.5498: real time   64.8360
       DOS:  cpu time    0.0053: real time    0.0053
    CHARGE:  cpu time    2.7238: real time    2.7630
    MIXING:  cpu time    0.0126: real time    0.0127
    --------------------------------------------
      LOOP:  cpu time   67.9702: real time   68.2986

 eigenvalue-minimisations  :  9888
 total energy-change (2. order) : 0.3685129E+03  (-0.3670770E+02)
 number of electron     144.0000027 magnetization 
 augmentation part        6.1510709 magnetization 

 Broyden mixing:
  rms(total) = 0.22772E+02    rms(broyden)= 0.22772E+02
  rms(prec ) = 0.25833E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1365
  0.4275  0.4275  0.1820  0.1460  0.0996  0.0996  0.0544  0.0049  0.0064  0.0341
  0.0196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -277127.99988578
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.47257980
  PAW double counting   =      8363.50360509    -7975.46980608
  entropy T*S    EENTRO =        -0.00755082
  eigenvalues    EBANDS =     -5942.34475248
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2726.90120307 eV

  energy without entropy =    -2726.89365225  energy(sigma->0) =    -2726.89742766


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




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


    POTLOK:  cpu time    0.1980: real time    0.1990
    SETDIJ:  cpu time    0.5084: real time    0.5100
     EDDAV:  cpu time   65.2832: real time   65.5302
       DOS:  cpu time    0.0037: real time    0.0037
    CHARGE:  cpu time    2.3756: real time    2.3841
    MIXING:  cpu time    0.0128: real time    0.0128
    --------------------------------------------
      LOOP:  cpu time   68.3818: real time   68.6399

 eigenvalue-minimisations  :  9936
 total energy-change (2. order) :-0.1847673E+04  (-0.5415255E+04)
 number of electron     144.0000023 magnetization 
 augmentation part       19.1153498 magnetization 

 Broyden mixing:
  rms(total) = 0.18510E+03    rms(broyden)= 0.18510E+03
  rms(prec ) = 0.18702E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1308
  0.4385  0.4385  0.1574  0.1574  0.0887  0.0887  0.0848  0.0551  0.0049  0.0064
  0.0277  0.0211

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -281078.65499157
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.89223599
  PAW double counting   =      8715.22620528    -8327.89816619
  entropy T*S    EENTRO =        -0.00412321
  eigenvalues    EBANDS =     -3838.24046683
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -4574.57401173 eV

  energy without entropy =    -4574.56988851  energy(sigma->0) =    -4574.57195012


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




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


    POTLOK:  cpu time    0.1909: real time    0.1915
    SETDIJ:  cpu time    0.5028: real time    0.5045
     EDDAV:  cpu time   75.9159: real time   76.1648
       DOS:  cpu time    0.0056: real time    0.0055
    CHARGE:  cpu time    2.5083: real time    2.5181
    MIXING:  cpu time    0.0129: real time    0.0130
    --------------------------------------------
      LOOP:  cpu time   79.1365: real time   79.3975

 eigenvalue-minimisations  : 12224
 total energy-change (2. order) : 0.3205232E+04  (-0.2845639E+04)
 number of electron     144.0000021 magnetization 
 augmentation part       12.1496021 magnetization 

 Broyden mixing:
  rms(total) = 0.72639E+02    rms(broyden)= 0.72639E+02
  rms(prec ) = 0.74649E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1340
  0.4922  0.4922  0.1506  0.1506  0.0900  0.0900  0.0861  0.0726  0.0558  0.0049
  0.0064  0.0296  0.0206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -280050.08914591
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.42731668
  PAW double counting   =      8319.94949913    -7932.21888323
  entropy T*S    EENTRO =        -0.00463754
  eigenvalues    EBANDS =     -1662.44121748
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1369.34193492 eV

  energy without entropy =    -1369.33729738  energy(sigma->0) =    -1369.33961615


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




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


    POTLOK:  cpu time    0.2005: real time    0.2013
    SETDIJ:  cpu time    0.4684: real time    0.4700
     EDDAV:  cpu time   64.1094: real time   64.3546
       DOS:  cpu time    0.0056: real time    0.0056
    CHARGE:  cpu time    2.7589: real time    2.7693
    MIXING:  cpu time    0.0131: real time    0.0131
    --------------------------------------------
      LOOP:  cpu time   67.5559: real time   67.8138

 eigenvalue-minimisations  :  9816
 total energy-change (2. order) : 0.9117952E+03  (-0.1862574E+04)
 number of electron     144.0000026 magnetization 
 augmentation part        9.2590858 magnetization 

 Broyden mixing:
  rms(total) = 0.55770E+02    rms(broyden)= 0.55770E+02
  rms(prec ) = 0.56091E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1248
  0.4808  0.4808  0.1515  0.1515  0.0898  0.0898  0.0877  0.0771  0.0556  0.0049
  0.0064  0.0282  0.0197  0.0227

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -276934.93809501
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.29960183
  PAW double counting   =      8483.94812984    -8096.00049785
  entropy T*S    EENTRO =        -0.00561946
  eigenvalues    EBANDS =     -3865.14084149
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -457.54675901 eV

  energy without entropy =     -457.54113955  energy(sigma->0) =     -457.54394928


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




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


    POTLOK:  cpu time    0.1960: real time    0.1968
    SETDIJ:  cpu time    0.4923: real time    0.4942
     EDDAV:  cpu time   66.8447: real time   67.0945
       DOS:  cpu time    0.0029: real time    0.0029
    CHARGE:  cpu time    1.8473: real time    1.8531
    MIXING:  cpu time    0.0046: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time   69.3877: real time   69.6460

 eigenvalue-minimisations  : 10360
 total energy-change (2. order) :-0.2935747E+03  (-0.2922745E+03)
 number of electron     144.0000028 magnetization 
 augmentation part        3.8905913 magnetization 

 Broyden mixing:
  rms(total) = 0.24304E+02    rms(broyden)= 0.24304E+02
  rms(prec ) = 0.25142E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1408
  0.6011  0.6011  0.1444  0.1444  0.0890  0.0890  0.0813  0.0925  0.0753  0.0753
  0.0560  0.0049  0.0064  0.0301  0.0206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -276926.10628337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.28361649
  PAW double counting   =      8537.17224424    -8149.21083546
  entropy T*S    EENTRO =        -0.01267978
  eigenvalues    EBANDS =     -4167.57004856
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -751.12145263 eV

  energy without entropy =     -751.10877286  energy(sigma->0) =     -751.11511275


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




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


    POTLOK:  cpu time    0.4462: real time    0.4477
    SETDIJ:  cpu time    0.6793: real time    0.6823
     EDDAV:  cpu time   31.7221: real time   45.4066
       DOS:  cpu time    0.0027: real time    0.0027
    CHARGE:  cpu time    0.7643: real time    1.3316
    MIXING:  cpu time    0.0063: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time   33.6209: real time   47.8773

 eigenvalue-minimisations  : 12488
 total energy-change (2. order) :-0.5484512E+03  (-0.8010446E+03)
 number of electron     144.0000027 magnetization 
 augmentation part        9.6777600 magnetization 

 Broyden mixing:
  rms(total) = 0.10923E+03    rms(broyden)= 0.10923E+03
  rms(prec ) = 0.11046E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1320
  0.5977  0.5977  0.1453  0.1453  0.0890  0.0890  0.0814  0.1050  0.0691  0.0691
  0.0559  0.0300  0.0049  0.0064  0.0206  0.0061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -276313.16901737
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.57406790
  PAW double counting   =      8795.71286789    -8407.96391310
  entropy T*S    EENTRO =        -0.00296897
  eigenvalues    EBANDS =     -5328.46536100
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1299.57269366 eV

  energy without entropy =    -1299.56972468  energy(sigma->0) =    -1299.57120917


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




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


    POTLOK:  cpu time    0.0985: real time    0.1258
    SETDIJ:  cpu time    0.1677: real time    0.3517
     EDDAV:  cpu time   17.6081: real time   25.4221
       DOS:  cpu time    0.0027: real time    0.0027
    CHARGE:  cpu time    0.8019: real time    1.0955
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time   18.6837: real time   27.0027

 eigenvalue-minimisations  :  9072
 total energy-change (2. order) :-0.1052099E+03  (-0.1550165E+03)
 number of electron     144.0000026 magnetization 
 augmentation part       10.6146550 magnetization 

 Broyden mixing:
  rms(total) = 0.20599E+03    rms(broyden)= 0.20599E+03
  rms(prec ) = 0.20685E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1252
  0.5963  0.5963  0.1457  0.1457  0.0891  0.0891  0.0814  0.1103  0.0673  0.0673
  0.0560  0.0049  0.0064  0.0300  0.0206  0.0193  0.0028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -276227.94340143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.58977680
  PAW double counting   =      8709.96529278    -8322.19702820
  entropy T*S    EENTRO =        -0.01447593
  eigenvalues    EBANDS =     -5518.89299554
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1404.78261833 eV

  energy without entropy =    -1404.76814240  energy(sigma->0) =    -1404.77538037


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




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


    POTLOK:  cpu time    0.0772: real time    0.1174
    SETDIJ:  cpu time    0.2351: real time    0.2926
     EDDAV:  cpu time   20.3769: real time   30.3155
       DOS:  cpu time    0.0029: real time    0.0029
    CHARGE:  cpu time    0.8061: real time    1.1212
    MIXING:  cpu time    0.0085: real time    0.0415
    --------------------------------------------
      LOOP:  cpu time   21.5067: real time   31.8912

 eigenvalue-minimisations  : 11160
 total energy-change (2. order) :-0.2985383E+02  (-0.1903854E+02)
 number of electron     144.0000025 magnetization 
 augmentation part        9.9627658 magnetization 

 Broyden mixing:
  rms(total) = 0.27983E+03    rms(broyden)= 0.27983E+03
  rms(prec ) = 0.28050E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1180
  0.5982  0.5982  0.1449  0.1449  0.0891  0.0891  0.0814  0.1085  0.0682  0.0682
  0.0560  0.0300  0.0206  0.0049  0.0064  0.0139  0.0012  0.0012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -276226.65825891
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.58814592
  PAW double counting   =      8711.66196336    -8323.89184866
  entropy T*S    EENTRO =        -0.00603177
  eigenvalues    EBANDS =     -5550.04389747
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1434.63645258 eV

  energy without entropy =    -1434.63042080  energy(sigma->0) =    -1434.63343669


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




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


    POTLOK:  cpu time    0.1583: real time    0.1988
    SETDIJ:  cpu time    0.4652: real time    0.7871
     EDDAV:  cpu time   51.5162: real time   57.9479
       DOS:  cpu time    0.0030: real time    0.0030
    CHARGE:  cpu time    1.3783: real time    1.3821
    MIXING:  cpu time    0.1406: real time    0.1410
    --------------------------------------------
      LOOP:  cpu time   53.6617: real time   60.4599

 eigenvalue-minimisations  : 10808
 total energy-change (2. order) :-0.5510001E+01  (-0.2123721E+01)
 number of electron     144.0000025 magnetization 
 augmentation part        9.8607474 magnetization 

 Broyden mixing:
  rms(total) = 0.28496E+03    rms(broyden)= 0.28496E+03
  rms(prec ) = 0.28562E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1168
  0.6030  0.6030  0.1449  0.1449  0.0890  0.0890  0.0813  0.0904  0.0904  0.0848
  0.0557  0.0408  0.0301  0.0049  0.0064  0.0206  0.0323  0.0006  0.0077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -276225.17112473
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.58910297
  PAW double counting   =      8717.94345038    -8330.17476197
  entropy T*S    EENTRO =        -0.00654685
  eigenvalues    EBANDS =     -5557.03813421
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1440.14645357 eV

  energy without entropy =    -1440.13990671  energy(sigma->0) =    -1440.14318014


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




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


    POTLOK:  cpu time    0.3822: real time    0.3834
    SETDIJ:  cpu time    0.5141: real time    0.5155
     EDDAV:  cpu time   77.5945: real time   84.2495
       DOS:  cpu time    0.0043: real time    0.0043
    CHARGE:  cpu time    1.3951: real time    1.3994
    MIXING:  cpu time    0.0307: real time    0.0308
    --------------------------------------------
      LOOP:  cpu time   79.9207: real time   86.5828

 eigenvalue-minimisations  :  9120
 total energy-change (2. order) : 0.1143870E+03  (-0.1223624E+01)
 number of electron     144.0000025 magnetization 
 augmentation part        8.4176700 magnetization 

 Broyden mixing:
  rms(total) = 0.28432E+03    rms(broyden)= 0.28432E+03
  rms(prec ) = 0.28492E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1285
  0.3789  0.3789  0.3487  0.3487  0.1970  0.1970  0.1304  0.0888  0.0888  0.0878
  0.0790  0.0732  0.0552  0.0472  0.0049  0.0064  0.0301  0.0206  0.0072  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -276316.82470223
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.60501322
  PAW double counting   =      8762.15618593    -8374.41740997
  entropy T*S    EENTRO =        -0.01130994
  eigenvalues    EBANDS =     -5350.94694063
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1325.75942328 eV

  energy without entropy =    -1325.74811334  energy(sigma->0) =    -1325.75376831


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




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


    POTLOK:  cpu time    0.2386: real time    0.2394
    SETDIJ:  cpu time    0.4753: real time    0.4767
     EDDAV:  cpu time   42.2806: real time   42.3923
       DOS:  cpu time    0.0061: real time    0.0061
    CHARGE:  cpu time    0.7869: real time    0.7882
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time   43.7939: real time   43.9093

 eigenvalue-minimisations  : 10928
 total energy-change (2. order) : 0.1108219E+04  (-0.6136572E+03)
 number of electron     144.0000028 magnetization 
 augmentation part        6.8243271 magnetization 

 Broyden mixing:
  rms(total) = 0.64213E+02    rms(broyden)= 0.64213E+02
  rms(prec ) = 0.65004E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1226
  0.4040  0.4040  0.3078  0.3078  0.1993  0.1993  0.1312  0.0888  0.0888  0.0903
  0.0794  0.0738  0.0552  0.0470  0.0049  0.0064  0.0206  0.0301  0.0289  0.0072
  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -276906.15675167
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.98712055
  PAW double counting   =      8572.40165683    -8184.32773864
  entropy T*S    EENTRO =        -0.00665250
  eigenvalues    EBANDS =     -3654.35309820
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -217.53993794 eV

  energy without entropy =     -217.53328544  energy(sigma->0) =     -217.53661169


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




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


    POTLOK:  cpu time    0.0971: real time    0.0973
    SETDIJ:  cpu time    0.2196: real time    0.2198
     EDDAV:  cpu time   38.7344: real time   38.8409
       DOS:  cpu time    0.0054: real time    0.0054
    CHARGE:  cpu time    1.4118: real time    1.4158
    MIXING:  cpu time    0.0132: real time    0.0132
    --------------------------------------------
      LOOP:  cpu time   40.4815: real time   40.5924

 eigenvalue-minimisations  : 10936
 total energy-change (2. order) :-0.2396982E+03  (-0.1998534E+03)
 number of electron     144.0000028 magnetization 
 augmentation part        5.1897336 magnetization 

 Broyden mixing:
  rms(total) = 0.24826E+02    rms(broyden)= 0.24826E+02
  rms(prec ) = 0.26384E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1269
  0.4716  0.3341  0.3341  0.2500  0.2500  0.2037  0.2037  0.1339  0.0888  0.0888
  0.0839  0.0776  0.0735  0.0552  0.0469  0.0301  0.0049  0.0064  0.0206  0.0253
  0.0072  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -276984.10146589
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.97320755
  PAW double counting   =      8576.10249108    -8188.03112453
  entropy T*S    EENTRO =        -0.00869310
  eigenvalues    EBANDS =     -3816.11593752
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -457.23817072 eV

  energy without entropy =     -457.22947762  energy(sigma->0) =     -457.23382417


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




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


    POTLOK:  cpu time    0.1427: real time    0.1433
    SETDIJ:  cpu time    0.3995: real time    0.4010
     EDDAV:  cpu time   44.1050: real time   44.2085
       DOS:  cpu time    0.0040: real time    0.0040
    CHARGE:  cpu time    1.6186: real time    1.6215
    MIXING:  cpu time    0.0152: real time    0.0152
    --------------------------------------------
      LOOP:  cpu time   46.2850: real time   46.3935

 eigenvalue-minimisations  : 11352
 total energy-change (2. order) : 0.2415541E+03  (-0.1490641E+03)
 number of electron     144.0000029 magnetization 
 augmentation part        5.0158314 magnetization 

 Broyden mixing:
  rms(total) = 0.22958E+02    rms(broyden)= 0.22958E+02
  rms(prec ) = 0.25772E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1233
  0.4420  0.3528  0.3528  0.2466  0.2466  0.2062  0.2062  0.1336  0.0888  0.0888
  0.0840  0.0780  0.0737  0.0552  0.0469  0.0049  0.0064  0.0301  0.0206  0.0418
  0.0232  0.0072  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -277298.26805302
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.31278614
  PAW double counting   =      8746.26516744    -8358.37172916
  entropy T*S    EENTRO =        -0.00909783
  eigenvalues    EBANDS =     -3259.87729522
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.68402713 eV

  energy without entropy =     -215.67492930  energy(sigma->0) =     -215.67947822


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




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


    POTLOK:  cpu time    0.1489: real time    0.1493
    SETDIJ:  cpu time    0.5973: real time    0.5978
     EDDAV:  cpu time   39.5802: real time   39.6692
       DOS:  cpu time    0.0039: real time    0.0039
    CHARGE:  cpu time    1.6993: real time    1.7022
    MIXING:  cpu time    0.0158: real time    0.0158
    --------------------------------------------
      LOOP:  cpu time   42.0454: real time   42.1382

 eigenvalue-minimisations  :  9560
 total energy-change (2. order) : 0.1635226E+03  (-0.1634448E+03)
 number of electron     144.0000028 magnetization 
 augmentation part       -1.2862303 magnetization 

 Broyden mixing:
  rms(total) = 0.20321E+02    rms(broyden)= 0.20321E+02
  rms(prec ) = 0.20548E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1519
  0.7277  0.4716  0.4716  0.1984  0.1984  0.2209  0.2209  0.1966  0.1966  0.1349
  0.0888  0.0888  0.0838  0.0772  0.0738  0.0552  0.0469  0.0301  0.0049  0.0064
  0.0206  0.0244  0.0072  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -278113.13330071
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.12135710
  PAW double counting   =      8844.94372049    -8457.11844850
  entropy T*S    EENTRO =        -0.01027654
  eigenvalues    EBANDS =     -2281.61155217
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -52.16144774 eV

  energy without entropy =      -52.15117120  energy(sigma->0) =      -52.15630947


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




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


    POTLOK:  cpu time    0.1458: real time    0.1462
    SETDIJ:  cpu time    0.4793: real time    0.4798
     EDDAV:  cpu time   42.4078: real time   42.5187
       DOS:  cpu time    0.0035: real time    0.0035
    CHARGE:  cpu time    1.4251: real time    1.4290
    MIXING:  cpu time    0.0162: real time    0.0162
    --------------------------------------------
      LOOP:  cpu time   44.4777: real time   44.5934

 eigenvalue-minimisations  : 10544
 total energy-change (2. order) :-0.5453460E+03  (-0.3215887E+03)
 number of electron     144.0000028 magnetization 
 augmentation part        7.1459319 magnetization 

 Broyden mixing:
  rms(total) = 0.21047E+02    rms(broyden)= 0.21047E+02
  rms(prec ) = 0.24443E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1783
  1.1628  0.5509  0.5509  0.2618  0.2618  0.2067  0.2067  0.1806  0.1806  0.1475
  0.1376  0.0888  0.0888  0.0838  0.0772  0.0739  0.0552  0.0469  0.0301  0.0049
  0.0064  0.0206  0.0244  0.0072  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -279772.01328125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.43258177
  PAW double counting   =      8977.82501264    -8590.57578526
  entropy T*S    EENTRO =        -0.00976855
  eigenvalues    EBANDS =     -1168.19085323
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -597.50749062 eV

  energy without entropy =     -597.49772207  energy(sigma->0) =     -597.50260634


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




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


    POTLOK:  cpu time    0.1457: real time    0.1461
    SETDIJ:  cpu time    0.3954: real time    0.3963
     EDDAV:  cpu time   46.5282: real time   46.6629
       DOS:  cpu time    0.0042: real time    0.0042
    CHARGE:  cpu time    1.6225: real time    1.6274
    MIXING:  cpu time    0.0147: real time    0.0147
    --------------------------------------------
      LOOP:  cpu time   48.7107: real time   48.8516

 eigenvalue-minimisations  : 11784
 total energy-change (2. order) : 0.5644923E+01  (-0.1794576E+04)
 number of electron     144.0000025 magnetization 
 augmentation part        1.8726026 magnetization 

 Broyden mixing:
  rms(total) = 0.32944E+02    rms(broyden)= 0.32944E+02
  rms(prec ) = 0.34129E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1725
  1.1930  0.5447  0.5447  0.2593  0.2593  0.2066  0.2066  0.1803  0.1803  0.1494
  0.1370  0.0888  0.0888  0.0838  0.0772  0.0739  0.0552  0.0469  0.0301  0.0049
  0.0064  0.0206  0.0244  0.0072  0.0006  0.0139

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -278057.98759180
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.01650999
  PAW double counting   =      9237.17312146    -8850.29391553
  entropy T*S    EENTRO =        -0.00930739
  eigenvalues    EBANDS =     -2875.61813163
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -591.86256809 eV

  energy without entropy =     -591.85326070  energy(sigma->0) =     -591.85791439


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




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


    POTLOK:  cpu time    0.1437: real time    0.1441
    SETDIJ:  cpu time    0.4055: real time    0.4066
     EDDAV:  cpu time   41.0800: real time   41.2006
       DOS:  cpu time    0.0038: real time    0.0038
    CHARGE:  cpu time    1.6475: real time    1.6525
    MIXING:  cpu time    0.0166: real time    0.0166
    --------------------------------------------
      LOOP:  cpu time   43.2970: real time   43.4241

 eigenvalue-minimisations  :  9896
 total energy-change (2. order) :-0.1962504E+03  (-0.1931847E+03)
 number of electron     144.0000026 magnetization 
 augmentation part       -2.1363065 magnetization 

 Broyden mixing:
  rms(total) = 0.17705E+02    rms(broyden)= 0.17705E+02
  rms(prec ) = 0.20372E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1937
  1.1542  1.1542  0.3913  0.3913  0.2395  0.2395  0.2078  0.2078  0.1740  0.1740
  0.1513  0.1339  0.0888  0.0888  0.0838  0.0772  0.0739  0.0552  0.0469  0.0301
  0.0049  0.0064  0.0206  0.0244  0.0072  0.0020  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -278059.73349236
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.02226882
  PAW double counting   =      9239.43257382    -8852.55348015
  entropy T*S    EENTRO =        -0.00836724
  eigenvalues    EBANDS =     -3070.11767121
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -788.11293917 eV

  energy without entropy =     -788.10457193  energy(sigma->0) =     -788.10875555


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




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


    POTLOK:  cpu time    0.1434: real time    0.1438
    SETDIJ:  cpu time    0.3980: real time    0.3989
     EDDAV:  cpu time   37.8343: real time   37.9299
       DOS:  cpu time    0.0016: real time    0.0016
    CHARGE:  cpu time    0.8220: real time    0.8231
    MIXING:  cpu time    0.0097: real time    0.0098
    --------------------------------------------
      LOOP:  cpu time   39.2090: real time   39.3070

 eigenvalue-minimisations  : 10536
 total energy-change (2. order) : 0.7261187E+03  (-0.4464095E+03)
 number of electron     144.0000017 magnetization 
 augmentation part       -0.8255918 magnetization 

 Broyden mixing:
  rms(total) = 0.22613E+02    rms(broyden)= 0.22613E+02
  rms(prec ) = 0.22744E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2049
  1.3488  1.3488  0.3991  0.3991  0.2098  0.2098  0.2266  0.2266  0.1777  0.1777
  0.0888  0.0888  0.1422  0.1422  0.1168  0.0838  0.0772  0.0739  0.0552  0.0469
  0.0301  0.0049  0.0064  0.0206  0.0244  0.0072  0.0020  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -278364.87578601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.55188848
  PAW double counting   =      9129.17158907    -8742.53113520
  entropy T*S    EENTRO =        -0.01074543
  eigenvalues    EBANDS =     -2038.08603734
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -61.99423660 eV

  energy without entropy =      -61.98349117  energy(sigma->0) =      -61.98886389


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




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


    POTLOK:  cpu time    0.1063: real time    0.1064
    SETDIJ:  cpu time    0.2673: real time    0.2676
     EDDAV:  cpu time   26.0965: real time   26.1510
       DOS:  cpu time    0.0050: real time    0.0050
    CHARGE:  cpu time    0.8065: real time    0.8080
    MIXING:  cpu time    0.0107: real time    0.0107
    --------------------------------------------
      LOOP:  cpu time   27.2924: real time   27.3488

 eigenvalue-minimisations  :  8720
 total energy-change (2. order) :-0.6791543E+02  (-0.9492518E+02)
 number of electron     144.0000027 magnetization 
 augmentation part       -3.5394152 magnetization 

 Broyden mixing:
  rms(total) = 0.11790E+02    rms(broyden)= 0.11790E+02
  rms(prec ) = 0.12469E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1979
  1.0980  1.0980  0.5770  0.3087  0.3087  0.2099  0.2099  0.2242  0.2242  0.2251
  0.1689  0.1689  0.1728  0.1338  0.0888  0.0888  0.0838  0.0772  0.0739  0.0552
  0.0469  0.0301  0.0049  0.0064  0.0206  0.0244  0.0072  0.0020  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -278349.16052823
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.56386521
  PAW double counting   =      9266.62645706    -8879.84876220
  entropy T*S    EENTRO =        -0.00746989
  eigenvalues    EBANDS =     -2121.84526497
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -129.90966665 eV

  energy without entropy =     -129.90219676  energy(sigma->0) =     -129.90593170


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




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


    POTLOK:  cpu time    0.1113: real time    0.1115
    SETDIJ:  cpu time    0.2662: real time    0.2665
     EDDAV:  cpu time   32.5586: real time   32.6265
       DOS:  cpu time    0.0016: real time    0.0016
    CHARGE:  cpu time    0.6992: real time    0.7005
    MIXING:  cpu time    0.0087: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time   33.6457: real time   33.7154

 eigenvalue-minimisations  : 11448
 total energy-change (2. order) :-0.3916682E+03  (-0.5532351E+03)
 number of electron     144.0000121 magnetization 
 augmentation part        6.5311187 magnetization 

 Broyden mixing:
  rms(total) = 0.23082E+02    rms(broyden)= 0.23082E+02
  rms(prec ) = 0.26878E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1921
  1.0914  1.0914  0.5997  0.3084  0.3084  0.2099  0.2099  0.2309  0.2309  0.2097
  0.1680  0.1680  0.1773  0.1337  0.0888  0.0888  0.0838  0.0772  0.0739  0.0552
  0.0469  0.0301  0.0049  0.0064  0.0206  0.0244  0.0143  0.0072  0.0020  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -278106.34944361
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.62809561
  PAW double counting   =      9327.20366410    -8940.70391121
  entropy T*S    EENTRO =        -0.01230799
  eigenvalues    EBANDS =     -2755.97755354
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -521.57788107 eV

  energy without entropy =     -521.56557308  energy(sigma->0) =     -521.57172707


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




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


    POTLOK:  cpu time    0.0952: real time    0.0954
    SETDIJ:  cpu time    0.2159: real time    0.2161
     EDDAV:  cpu time   27.7848: real time   27.8422
       DOS:  cpu time    0.0054: real time    0.0054
    CHARGE:  cpu time    0.9020: real time    0.9035
    MIXING:  cpu time    0.0095: real time    0.0095
    --------------------------------------------
      LOOP:  cpu time   29.0128: real time   29.0721

 eigenvalue-minimisations  :  9360
 total energy-change (2. order) : 0.8224384E+02  (-0.8205263E+02)
 number of electron     144.0000044 magnetization 
 augmentation part        7.8776685 magnetization 

 Broyden mixing:
  rms(total) = 0.26226E+02    rms(broyden)= 0.26226E+02
  rms(prec ) = 0.29752E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2086
  1.8172  0.7500  0.7500  0.2781  0.2781  0.2536  0.2536  0.2105  0.2105  0.2352
  0.1536  0.1536  0.1584  0.1334  0.0888  0.0888  0.0838  0.0772  0.1103  0.1103
  0.0739  0.0552  0.0469  0.0301  0.0049  0.0064  0.0206  0.0244  0.0072  0.0020
  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -278206.46063555
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.73884614
  PAW double counting   =      9407.99074344    -9021.61068758
  entropy T*S    EENTRO =        -0.01444775
  eigenvalues    EBANDS =     -2573.38993317
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -439.33403995 eV

  energy without entropy =     -439.31959220  energy(sigma->0) =     -439.32681607


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




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


    POTLOK:  cpu time    0.0931: real time    0.0932
    SETDIJ:  cpu time    0.2177: real time    0.2180
     EDDAV:  cpu time   28.0199: real time   28.0816
       DOS:  cpu time    0.0029: real time    0.0029
    CHARGE:  cpu time    1.2020: real time    1.2043
    MIXING:  cpu time    0.0185: real time    0.0186
    --------------------------------------------
      LOOP:  cpu time   29.5541: real time   29.6186

 eigenvalue-minimisations  :  9200
 total energy-change (2. order) : 0.1715865E+03  (-0.1354928E+02)
 number of electron     143.9999980 magnetization 
 augmentation part        4.2578078 magnetization 

 Broyden mixing:
  rms(total) = 0.21915E+02    rms(broyden)= 0.21915E+02
  rms(prec ) = 0.24263E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2431
  2.9139  0.7690  0.7690  0.2903  0.2903  0.2118  0.2118  0.2135  0.2135  0.1945
  0.1945  0.1834  0.1834  0.1502  0.1502  0.1325  0.0888  0.0888  0.0838  0.0772
  0.0959  0.0739  0.0552  0.0469  0.0301  0.0049  0.0064  0.0206  0.0244  0.0072
  0.0020  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -278353.41128116
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.71275739
  PAW double counting   =      9532.51433801    -9146.20721534
  entropy T*S    EENTRO =        -0.01293760
  eigenvalues    EBANDS =     -2254.80740975
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -267.74749643 eV

  energy without entropy =     -267.73455883  energy(sigma->0) =     -267.74102763


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




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


    POTLOK:  cpu time    0.1270: real time    0.1272
    SETDIJ:  cpu time    0.3740: real time    0.3748
     EDDAV:  cpu time   26.4944: real time   26.5480
       DOS:  cpu time    0.0018: real time    0.0018
    CHARGE:  cpu time    0.7347: real time    0.7361
    MIXING:  cpu time    0.0099: real time    0.0099
    --------------------------------------------
      LOOP:  cpu time   27.7418: real time   27.7978

 eigenvalue-minimisations  :  8288
 total energy-change (2. order) :-0.2002072E+02  (-0.5183436E+01)
 number of electron     144.0000031 magnetization 
 augmentation part        4.0350153 magnetization 

 Broyden mixing:
  rms(total) = 0.21024E+02    rms(broyden)= 0.21024E+02
  rms(prec ) = 0.23735E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2451
  3.0320  0.7647  0.7647  0.3072  0.3072  0.2238  0.2238  0.2137  0.2137  0.2094
  0.2094  0.1703  0.1703  0.1635  0.1635  0.0888  0.0888  0.1325  0.0838  0.0772
  0.1038  0.1038  0.0739  0.0552  0.0469  0.0301  0.0049  0.0064  0.0206  0.0244
  0.0072  0.0020  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -278383.40727323
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.76029133
  PAW double counting   =      9596.66658608    -9210.47183720
  entropy T*S    EENTRO =        -0.01734419
  eigenvalues    EBANDS =     -2244.66782084
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -287.76821391 eV

  energy without entropy =     -287.75086972  energy(sigma->0) =     -287.75954181


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




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


    POTLOK:  cpu time    0.0983: real time    0.0986
    SETDIJ:  cpu time    0.2172: real time    0.2176
     EDDAV:  cpu time   26.0299: real time   26.0855
       DOS:  cpu time    0.0017: real time    0.0017
    CHARGE:  cpu time    0.7883: real time    0.7896
    MIXING:  cpu time    0.0096: real time    0.0096
    --------------------------------------------
      LOOP:  cpu time   27.1450: real time   27.2027

 eigenvalue-minimisations  :  8656
 total energy-change (2. order) : 0.2191052E+02  (-0.1320428E+01)
 number of electron     144.0000030 magnetization 
 augmentation part        3.1690011 magnetization 

 Broyden mixing:
  rms(total) = 0.20545E+02    rms(broyden)= 0.20545E+02
  rms(prec ) = 0.22969E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2440
  2.9936  0.7683  0.7683  0.3108  0.3108  0.2463  0.2463  0.2065  0.2065  0.2239
  0.2239  0.1917  0.1736  0.1736  0.1327  0.0888  0.0888  0.0838  0.0772  0.1437
  0.1326  0.1151  0.1151  0.0739  0.0552  0.0469  0.0301  0.0049  0.0064  0.0206
  0.0244  0.0072  0.0020  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -278345.62379374
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.79588957
  PAW double counting   =      9592.44050802    -9206.24855615
  entropy T*S    EENTRO =        -0.01633901
  eigenvalues    EBANDS =     -2260.50338944
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -265.85769311 eV

  energy without entropy =     -265.84135409  energy(sigma->0) =     -265.84952360


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




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


    POTLOK:  cpu time    0.1007: real time    0.1008
    SETDIJ:  cpu time    0.2181: real time    0.2184
     EDDAV:  cpu time   28.5125: real time   28.5736
       DOS:  cpu time    0.0018: real time    0.0018
    CHARGE:  cpu time    0.6948: real time    0.6962
    MIXING:  cpu time    0.0105: real time    0.0106
    --------------------------------------------
      LOOP:  cpu time   29.5384: real time   29.6014

 eigenvalue-minimisations  :  9704
 total energy-change (2. order) : 0.1454171E+02  (-0.1771450E+01)
 number of electron     144.0000030 magnetization 
 augmentation part        2.9692970 magnetization 

 Broyden mixing:
  rms(total) = 0.20069E+02    rms(broyden)= 0.20069E+02
  rms(prec ) = 0.22304E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2408
  3.0087  0.7667  0.7667  0.3075  0.3075  0.2407  0.2407  0.2060  0.2060  0.2219
  0.2219  0.1949  0.1753  0.1753  0.1349  0.1349  0.0888  0.0888  0.0838  0.0772
  0.1402  0.1325  0.1173  0.1173  0.0739  0.0552  0.0469  0.0301  0.0049  0.0064
  0.0206  0.0244  0.0072  0.0020  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -278315.42984615
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.78262807
  PAW double counting   =      9606.56810519    -9220.37018168
  entropy T*S    EENTRO =        -0.01591156
  eigenvalues    EBANDS =     -2276.17528611
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -251.31598158 eV

  energy without entropy =     -251.30007002  energy(sigma->0) =     -251.30802580


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




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


    POTLOK:  cpu time    0.0965: real time    0.0967
    SETDIJ:  cpu time    0.2171: real time    0.2187
     EDDAV:  cpu time   25.0670: real time   25.1233
       DOS:  cpu time    0.0017: real time    0.0017
    CHARGE:  cpu time    0.8762: real time    0.8776
    MIXING:  cpu time    0.0115: real time    0.0115
    --------------------------------------------
      LOOP:  cpu time   26.2701: real time   26.3295

 eigenvalue-minimisations  :  8224
 total energy-change (2. order) : 0.2347495E+02  (-0.6859543E+00)
 number of electron     144.0000030 magnetization 
 augmentation part        2.2985286 magnetization 

 Broyden mixing:
  rms(total) = 0.19658E+02    rms(broyden)= 0.19658E+02
  rms(prec ) = 0.21685E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2505
  3.1001  0.7596  0.7596  0.2775  0.2695  0.2695  0.2934  0.2934  0.2095  0.2095
  0.2333  0.2333  0.2138  0.2138  0.2009  0.1802  0.1802  0.0888  0.0888  0.0838
  0.0772  0.1333  0.1309  0.1222  0.1222  0.0739  0.0552  0.0469  0.0301  0.0049
  0.0064  0.0206  0.0244  0.0072  0.0020  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -278361.83284984
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.75002510
  PAW double counting   =      9614.08911693    -9227.87206951
  entropy T*S    EENTRO =        -0.01385835
  eigenvalues    EBANDS =     -2206.35111383
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -227.84103289 eV

  energy without entropy =     -227.82717454  energy(sigma->0) =     -227.83410372


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




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


    POTLOK:  cpu time    0.1049: real time    0.1052
    SETDIJ:  cpu time    0.2239: real time    0.2242
     EDDAV:  cpu time   25.6149: real time   25.6688
       DOS:  cpu time    0.0018: real time    0.0018
    CHARGE:  cpu time    0.6417: real time    0.6429
    MIXING:  cpu time    0.0112: real time    0.0113
    --------------------------------------------
      LOOP:  cpu time   26.5984: real time   26.6541

 eigenvalue-minimisations  :  8488
 total energy-change (2. order) : 0.4183089E+00  (-0.2472090E-01)
 number of electron     144.0000031 magnetization 
 augmentation part        2.3495629 magnetization 

 Broyden mixing:
  rms(total) = 0.19677E+02    rms(broyden)= 0.19677E+02
  rms(prec ) = 0.21733E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2443
  3.0939  0.7608  0.7608  0.2468  0.2968  0.2968  0.2667  0.2667  0.2094  0.2094
  0.2297  0.2297  0.2108  0.2108  0.2015  0.1810  0.1810  0.0888  0.0888  0.1331
  0.1301  0.1227  0.1227  0.0838  0.0772  0.0739  0.0552  0.0469  0.0664  0.0301
  0.0049  0.0064  0.0206  0.0244  0.0072  0.0006  0.0020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -278377.85072367
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.74458089
  PAW double counting   =      9618.66642843    -9232.45607281
  entropy T*S    EENTRO =        -0.01578751
  eigenvalues    EBANDS =     -2189.91175438
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -227.42272404 eV

  energy without entropy =     -227.40693653  energy(sigma->0) =     -227.41483028


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




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


    POTLOK:  cpu time    0.0966: real time    0.0968
    SETDIJ:  cpu time    0.2162: real time    0.2166
     EDDAV:  cpu time   27.7940: real time   27.8550
       DOS:  cpu time    0.0017: real time    0.0017
    CHARGE:  cpu time    0.6636: real time    0.6650
    MIXING:  cpu time    0.0082: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time   28.7803: real time   28.8432

 eigenvalue-minimisations  :  9392
 total energy-change (2. order) :-0.1363357E+00  (-0.1957120E-02)
 number of electron     144.0000031 magnetization 
 augmentation part        2.3545541 magnetization 

 Broyden mixing:
  rms(total) = 0.19701E+02    rms(broyden)= 0.19701E+02
  rms(prec ) = 0.21755E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2600
  3.1380  0.7724  0.7724  0.4366  0.3699  0.3699  0.3061  0.3061  0.2673  0.2673
  0.2085  0.2085  0.2237  0.2237  0.1989  0.1772  0.1772  0.1686  0.1686  0.0888
  0.0888  0.0838  0.0772  0.1331  0.1274  0.1244  0.1244  0.0739  0.0552  0.0469
  0.0301  0.0049  0.0064  0.0206  0.0244  0.0072  0.0020  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -278377.53529778
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.74532322
  PAW double counting   =      9618.67193781    -9232.46190034
  entropy T*S    EENTRO =        -0.01569795
  eigenvalues    EBANDS =     -2190.36254500
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -227.55905969 eV

  energy without entropy =     -227.54336174  energy(sigma->0) =     -227.55121071


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




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


    POTLOK:  cpu time    0.0803: real time    0.0805
    SETDIJ:  cpu time    0.2170: real time    0.2174
     EDDAV:  cpu time   27.8501: real time   27.9092
       DOS:  cpu time    0.0016: real time    0.0015
    CHARGE:  cpu time    1.1871: real time    1.1890
    MIXING:  cpu time    0.0134: real time    0.0134
    --------------------------------------------
      LOOP:  cpu time   29.3496: real time   29.4110

 eigenvalue-minimisations  :  9400
 total energy-change (2. order) : 0.6521620E+02  (-0.2861133E+01)
 number of electron     144.0000021 magnetization 
 augmentation part        0.0254848 magnetization 

 Broyden mixing:
  rms(total) = 0.17175E+02    rms(broyden)= 0.17175E+02
  rms(prec ) = 0.18538E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2619
  3.2543  0.7715  0.7715  0.4417  0.4017  0.4017  0.3034  0.3034  0.2715  0.2715
  0.2084  0.2084  0.2252  0.2252  0.1928  0.1903  0.1903  0.1732  0.1732  0.0888
  0.0888  0.0838  0.0772  0.1348  0.1299  0.1231  0.1231  0.1131  0.0739  0.0552
  0.0469  0.0301  0.0049  0.0064  0.0206  0.0244  0.0072  0.0020  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -278407.64422622
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.70842806
  PAW double counting   =      9627.49873896    -9241.21678117
  entropy T*S    EENTRO =        -0.01609641
  eigenvalues    EBANDS =     -2095.14583032
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -162.34285642 eV

  energy without entropy =     -162.32676001  energy(sigma->0) =     -162.33480821


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




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


    POTLOK:  cpu time    0.1063: real time    0.1065
    SETDIJ:  cpu time    0.2515: real time    0.2519
     EDDAV:  cpu time   25.0767: real time   25.1301
       DOS:  cpu time    0.0018: real time    0.0017
    CHARGE:  cpu time    0.7143: real time    0.7158
    MIXING:  cpu time    0.0129: real time    0.0129
    --------------------------------------------
      LOOP:  cpu time   26.1635: real time   26.2190

 eigenvalue-minimisations  :  8032
 total energy-change (2. order) : 0.3324408E+01  (-0.2710168E+00)
 number of electron     144.0000031 magnetization 
 augmentation part       -0.1778391 magnetization 

 Broyden mixing:
  rms(total) = 0.17023E+02    rms(broyden)= 0.17023E+02
  rms(prec ) = 0.18289E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2597
  3.1835  0.7748  0.7748  0.4438  0.4087  0.4087  0.3066  0.3066  0.2764  0.2764
  0.2085  0.2085  0.2305  0.2305  0.1922  0.1922  0.1736  0.1736  0.1503  0.0888
  0.0888  0.0838  0.0772  0.1772  0.1717  0.1246  0.1246  0.1325  0.1252  0.0739
  0.0552  0.0469  0.0301  0.0049  0.0064  0.0206  0.0244  0.0072  0.0006  0.0020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -278401.83168657
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.73089015
  PAW double counting   =      9635.15598200    -9248.89738238
  entropy T*S    EENTRO =        -0.02055171
  eigenvalues    EBANDS =     -2097.58368684
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.01844886 eV

  energy without entropy =     -158.99789715  energy(sigma->0) =     -159.00817301


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




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


    POTLOK:  cpu time    0.0976: real time    0.0977
    SETDIJ:  cpu time    0.2301: real time    0.2341
     EDDAV:  cpu time   27.7973: real time   27.8577
       DOS:  cpu time    0.0015: real time    0.0015
    CHARGE:  cpu time    0.6296: real time    0.6309
    MIXING:  cpu time    0.0105: real time    0.0105
    --------------------------------------------
      LOOP:  cpu time   28.7666: real time   28.8323

 eigenvalue-minimisations  :  9360
 total energy-change (2. order) : 0.3154481E+02  (-0.1317768E+01)
 number of electron     144.0000033 magnetization 
 augmentation part       -1.0699174 magnetization 

 Broyden mixing:
  rms(total) = 0.15453E+02    rms(broyden)= 0.15453E+02
  rms(prec ) = 0.16315E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2856
  3.6377  0.7850  0.7850  0.5273  0.4872  0.4872  0.4001  0.3235  0.3235  0.2848
  0.2848  0.2086  0.2086  0.2503  0.2503  0.2068  0.2068  0.2032  0.1907  0.1907
  0.1746  0.1746  0.0888  0.0888  0.0838  0.0772  0.1248  0.1248  0.1328  0.1261
  0.0739  0.0552  0.0469  0.0301  0.0049  0.0064  0.0206  0.0244  0.0072  0.0020
  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -278500.04221209
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.65127095
  PAW double counting   =      9626.81049773    -9240.48844785
  entropy T*S    EENTRO =        -0.01624550
  eigenvalues    EBANDS =     -1967.97572631
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -127.47363819 eV

  energy without entropy =     -127.45739269  energy(sigma->0) =     -127.46551544


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




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


    POTLOK:  cpu time    0.0806: real time    0.0807
    SETDIJ:  cpu time    0.2171: real time    0.2174
     EDDAV:  cpu time   26.7367: real time   26.7943
       DOS:  cpu time    0.0016: real time    0.0016
    CHARGE:  cpu time    0.9396: real time    0.9413
    MIXING:  cpu time    0.0128: real time    0.0128
    --------------------------------------------
      LOOP:  cpu time   27.9882: real time   28.0480

 eigenvalue-minimisations  :  8888
 total energy-change (2. order) : 0.1637956E+02  (-0.3570386E+00)
 number of electron     144.0000047 magnetization 
 augmentation part       -1.4888780 magnetization 

 Broyden mixing:
  rms(total) = 0.14837E+02    rms(broyden)= 0.14837E+02
  rms(prec ) = 0.15575E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3100
  4.0474  0.7550  0.7837  0.7837  0.5838  0.5838  0.4192  0.3505  0.3505  0.2879
  0.2879  0.3091  0.3091  0.2086  0.2086  0.2445  0.2445  0.2061  0.2061  0.1920
  0.1920  0.1739  0.1739  0.0888  0.0888  0.0838  0.0772  0.1248  0.1248  0.1327
  0.1261  0.0739  0.0552  0.0469  0.0301  0.0049  0.0064  0.0206  0.0244  0.0072
  0.0020  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -278625.52866000
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.59758401
  PAW double counting   =      9635.55711228    -9249.25634256
  entropy T*S    EENTRO =        -0.01498429
  eigenvalues    EBANDS =     -1826.14338155
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -111.09407335 eV

  energy without entropy =     -111.07908905  energy(sigma->0) =     -111.08658120


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




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


    POTLOK:  cpu time    0.0966: real time    0.0967
    SETDIJ:  cpu time    0.2187: real time    0.2190
     EDDAV:  cpu time   26.8628: real time   26.9205
       DOS:  cpu time    0.0016: real time    0.0016
    CHARGE:  cpu time    0.8442: real time    0.8458
    MIXING:  cpu time    0.0125: real time    0.0125
    --------------------------------------------
      LOOP:  cpu time   28.0364: real time   28.0961

 eigenvalue-minimisations  :  8904
 total energy-change (2. order) :-0.1447021E+02  (-0.2492202E+00)
 number of electron     144.0000017 magnetization 
 augmentation part       -1.0157882 magnetization 

 Broyden mixing:
  rms(total) = 0.15389E+02    rms(broyden)= 0.15389E+02
  rms(prec ) = 0.16214E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3151
  4.0339  0.9085  0.7903  0.7903  0.6440  0.6440  0.4200  0.3702  0.3702  0.3255
  0.3255  0.2867  0.2867  0.2086  0.2086  0.2430  0.2430  0.1931  0.1931  0.1740
  0.1740  0.1980  0.1980  0.1991  0.0888  0.0888  0.0838  0.0772  0.1248  0.1248
  0.1328  0.1261  0.0739  0.0552  0.0469  0.0301  0.0049  0.0064  0.0206  0.0244
  0.0072  0.0020  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -278614.95503550
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.60111328
  PAW double counting   =      9666.32361572    -9280.08546108
  entropy T*S    EENTRO =        -0.01198547
  eigenvalues    EBANDS =     -1851.12406615
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -125.56427897 eV

  energy without entropy =     -125.55229350  energy(sigma->0) =     -125.55828624


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




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


    POTLOK:  cpu time    0.0946: real time    0.0948
    SETDIJ:  cpu time    0.2181: real time    0.2184
     EDDAV:  cpu time   29.3658: real time   29.4286
       DOS:  cpu time    0.0015: real time    0.0015
    CHARGE:  cpu time    0.6618: real time    0.6631
    MIXING:  cpu time    0.0133: real time    0.0133
    --------------------------------------------
      LOOP:  cpu time   30.3552: real time   30.4198

 eigenvalue-minimisations  :  9504
 total energy-change (2. order) :-0.9149397E+01  (-0.7500454E+00)
 number of electron     144.0000016 magnetization 
 augmentation part       -1.0769052 magnetization 

 Broyden mixing:
  rms(total) = 0.15128E+02    rms(broyden)= 0.15128E+02
  rms(prec ) = 0.16260E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3242
  4.1271  1.0445  0.7642  0.7642  0.7297  0.7297  0.4200  0.3918  0.3918  0.3291
  0.3291  0.2857  0.2857  0.2086  0.2086  0.2534  0.2534  0.2404  0.2404  0.2078
  0.2078  0.1926  0.1926  0.1741  0.1741  0.0888  0.0888  0.0838  0.0772  0.1327
  0.1261  0.1248  0.1248  0.0739  0.0552  0.0469  0.0301  0.0049  0.0064  0.0206
  0.0244  0.0072  0.0020  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -278851.20531290
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.43884900
  PAW double counting   =      9717.45769674    -9331.31176145
  entropy T*S    EENTRO =        -0.01426046
  eigenvalues    EBANDS =     -1624.09095559
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -134.71367588 eV

  energy without entropy =     -134.69941541  energy(sigma->0) =     -134.70654564


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




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


    POTLOK:  cpu time    0.0944: real time    0.0946
    SETDIJ:  cpu time    0.2180: real time    0.2183
     EDDAV:  cpu time   26.3494: real time   26.4045
       DOS:  cpu time    0.0018: real time    0.0018
    CHARGE:  cpu time    1.0557: real time    1.0574
    MIXING:  cpu time    0.0172: real time    0.0172
    --------------------------------------------
      LOOP:  cpu time   27.7365: real time   27.7938

 eigenvalue-minimisations  :  8784
 total energy-change (2. order) : 0.4837020E+02  (-0.2340529E+01)
 number of electron     144.0000090 magnetization 
 augmentation part       -2.5380691 magnetization 

 Broyden mixing:
  rms(total) = 0.12848E+02    rms(broyden)= 0.12848E+02
  rms(prec ) = 0.13305E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3602
  4.7612  1.3028  0.9783  0.9783  0.7055  0.7055  0.4201  0.4742  0.4742  0.3748
  0.3748  0.2860  0.2860  0.3199  0.3199  0.2086  0.2086  0.2496  0.2496  0.2540
  0.2117  0.2117  0.1928  0.1928  0.1740  0.1740  0.0888  0.0888  0.0838  0.0772
  0.1248  0.1248  0.1327  0.1261  0.0739  0.0552  0.0469  0.0301  0.0049  0.0064
  0.0206  0.0244  0.0072  0.0020  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -279203.97590611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.25180836
  PAW double counting   =      9808.33633540    -9422.34349337
  entropy T*S    EENTRO =        -0.01878127
  eigenvalues    EBANDS =     -1222.97958444
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -86.34347137 eV

  energy without entropy =      -86.32469010  energy(sigma->0) =      -86.33408073


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




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


    POTLOK:  cpu time    0.1181: real time    0.1184
    SETDIJ:  cpu time    0.3058: real time    0.3062
     EDDAV:  cpu time   28.0381: real time   28.0968
       DOS:  cpu time    0.0016: real time    0.0016
    CHARGE:  cpu time    0.6614: real time    0.6627
    MIXING:  cpu time    0.0122: real time    0.0123
    --------------------------------------------
      LOOP:  cpu time   29.1373: real time   29.1981

 eigenvalue-minimisations  :  9536
 total energy-change (2. order) :-0.7582916E+02  (-0.4129179E+02)
 number of electron     144.0002384 magnetization 
 augmentation part       -2.5362406 magnetization 

 Broyden mixing:
  rms(total) = 0.11714E+02    rms(broyden)= 0.11714E+02
  rms(prec ) = 0.12066E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3598
  4.8518  1.3420  1.0169  1.0169  0.7101  0.7101  0.4202  0.4830  0.4830  0.3760
  0.3760  0.2860  0.2860  0.3224  0.3224  0.2086  0.2086  0.2486  0.2486  0.2426
  0.2115  0.2115  0.1928  0.1928  0.1740  0.1740  0.0888  0.0888  0.0838  0.0772
  0.1248  0.1248  0.1327  0.1261  0.0739  0.0552  0.0469  0.1135  0.0301  0.0049
  0.0064  0.0206  0.0244  0.0072  0.0020  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -279673.69934971
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.92420538
  PAW double counting   =     10039.39647820    -9653.74557620
  entropy T*S    EENTRO =        -0.01009422
  eigenvalues    EBANDS =      -829.07965040
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -162.17263092 eV

  energy without entropy =     -162.16253670  energy(sigma->0) =     -162.16758381


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




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


    POTLOK:  cpu time    0.0948: real time    0.0949
    SETDIJ:  cpu time    0.2150: real time    0.2153
     EDDAV:  cpu time   27.5566: real time   27.6146
       DOS:  cpu time    0.0016: real time    0.0016
    CHARGE:  cpu time    0.6713: real time    0.6727
    MIXING:  cpu time    0.0142: real time    0.0142
    --------------------------------------------
      LOOP:  cpu time   28.5535: real time   28.6133

 eigenvalue-minimisations  :  9296
 total energy-change (2. order) :-0.1357293E+03  (-0.9549060E+02)
 number of electron     144.0000020 magnetization 
 augmentation part       -1.8239025 magnetization 

 Broyden mixing:
  rms(total) = 0.97961E+01    rms(broyden)= 0.97961E+01
  rms(prec ) = 0.11138E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3460
  4.6131  1.3178  0.9879  0.9879  0.7093  0.7093  0.4201  0.4790  0.4790  0.3776
  0.3776  0.2860  0.2860  0.3195  0.3195  0.2086  0.2086  0.2492  0.2492  0.2502
  0.2117  0.2117  0.1929  0.1929  0.1740  0.1740  0.0888  0.0888  0.0838  0.0772
  0.1248  0.1248  0.1327  0.1261  0.0739  0.0552  0.0469  0.0516  0.0301  0.0049
  0.0064  0.0206  0.0977  0.0244  0.0072  0.0020  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -279712.53967058
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.90516959
  PAW double counting   =     10026.96217853    -9641.29389818
  entropy T*S    EENTRO =        -0.01861485
  eigenvalues    EBANDS =      -925.99652714
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -297.90193501 eV

  energy without entropy =     -297.88332016  energy(sigma->0) =     -297.89262759


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




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


    POTLOK:  cpu time    0.0931: real time    0.0932
    SETDIJ:  cpu time    0.2175: real time    0.2178
     EDDAV:  cpu time   28.2968: real time   28.3556
       DOS:  cpu time    0.0016: real time    0.0016
    CHARGE:  cpu time    0.6629: real time    0.6641
    MIXING:  cpu time    0.0147: real time    0.0148
    --------------------------------------------
      LOOP:  cpu time   29.2866: real time   29.3470

 eigenvalue-minimisations  :  9680
 total energy-change (2. order) : 0.9205869E+02  (-0.3625835E+02)
 number of electron     143.9999696 magnetization 
 augmentation part       -1.9755507 magnetization 

 Broyden mixing:
  rms(total) = 0.96081E+01    rms(broyden)= 0.96081E+01
  rms(prec ) = 0.11118E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3391
  4.6162  1.3203  0.9868  0.9868  0.7089  0.7089  0.4201  0.4777  0.4777  0.3771
  0.3771  0.2860  0.2860  0.3183  0.3183  0.2086  0.2086  0.2493  0.2493  0.2529
  0.2117  0.2117  0.1929  0.1929  0.1740  0.1740  0.0888  0.0888  0.1327  0.1261
  0.1248  0.1248  0.0838  0.0772  0.0739  0.0552  0.0469  0.0528  0.0528  0.0301
  0.0049  0.0064  0.0206  0.0244  0.0605  0.0072  0.0006  0.0020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -279271.78149102
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.11547055
  PAW double counting   =      9942.30152552    -9556.49323026
  entropy T*S    EENTRO =        -0.01107954
  eigenvalues    EBANDS =     -1274.63326614
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -205.84324521 eV

  energy without entropy =     -205.83216567  energy(sigma->0) =     -205.83770544


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




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


    POTLOK:  cpu time    0.0947: real time    0.0948
    SETDIJ:  cpu time    0.2155: real time    0.2157
     EDDAV:  cpu time   28.9168: real time   28.9761
       DOS:  cpu time    0.0033: real time    0.0033
    CHARGE:  cpu time    0.8447: real time    0.8460
    MIXING:  cpu time    0.0148: real time    0.0148
    --------------------------------------------
      LOOP:  cpu time   30.0896: real time   30.1507

 eigenvalue-minimisations  :  9872
 total energy-change (2. order) :-0.3112130E+02  (-0.1222251E+02)
 number of electron     144.0000027 magnetization 
 augmentation part       -1.8121708 magnetization 

 Broyden mixing:
  rms(total) = 0.92243E+01    rms(broyden)= 0.92243E+01
  rms(prec ) = 0.11423E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3389
  4.5728  1.3133  0.9874  0.9874  0.7070  0.7070  0.4200  0.4799  0.4799  0.3776
  0.3776  0.2860  0.2860  0.3163  0.3163  0.2103  0.2086  0.2086  0.2578  0.2492
  0.2492  0.2116  0.2116  0.0838  0.0772  0.0888  0.0888  0.1928  0.1928  0.1740
  0.1740  0.1327  0.1261  0.1248  0.1248  0.1536  0.1536  0.0739  0.0552  0.0469
  0.0301  0.0049  0.0064  0.0206  0.0244  0.0237  0.0072  0.0006  0.0020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -279321.16251849
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.10878008
  PAW double counting   =      9948.94789106    -9563.13709836
  entropy T*S    EENTRO =        -0.01705702
  eigenvalues    EBANDS =     -1256.37674419
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.96454029 eV

  energy without entropy =     -236.94748327  energy(sigma->0) =     -236.95601178


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




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


    POTLOK:  cpu time    0.0906: real time    0.0908
    SETDIJ:  cpu time    0.2326: real time    0.2336
     EDDAV:  cpu time   27.9340: real time   27.9920
       DOS:  cpu time    0.0019: real time    0.0019
    CHARGE:  cpu time    0.6692: real time    0.6707
    MIXING:  cpu time    0.0151: real time    0.0152
    --------------------------------------------
      LOOP:  cpu time   28.9435: real time   29.0041

 eigenvalue-minimisations  :  9520
 total energy-change (2. order) :-0.4092705E+02  (-0.1447710E+02)
 number of electron     144.0000364 magnetization 
 augmentation part       -1.1430295 magnetization 

 Broyden mixing:
  rms(total) = 0.87714E+01    rms(broyden)= 0.87714E+01
  rms(prec ) = 0.12160E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3340
  4.5749  1.3155  0.9851  0.9851  0.7076  0.7076  0.4201  0.4787  0.4787  0.3776
  0.3776  0.2860  0.2860  0.3163  0.3163  0.2086  0.2086  0.2491  0.2491  0.2583
  0.1483  0.1483  0.2116  0.2116  0.1928  0.1928  0.1740  0.1740  0.0888  0.0888
  0.0838  0.0772  0.1585  0.1585  0.1327  0.1261  0.1248  0.1248  0.0739  0.0552
  0.0469  0.0301  0.0049  0.0064  0.0206  0.0244  0.0232  0.0072  0.0006  0.0020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -279433.56213020
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.08913441
  PAW double counting   =      9933.42282678    -9547.62641964
  entropy T*S    EENTRO =        -0.02051410
  eigenvalues    EBANDS =     -1184.90598759
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -277.89159236 eV

  energy without entropy =     -277.87107826  energy(sigma->0) =     -277.88133531


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




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


    POTLOK:  cpu time    0.0956: real time    0.0958
    SETDIJ:  cpu time    0.2145: real time    0.2147
     EDDAV:  cpu time   27.5568: real time   27.6129
       DOS:  cpu time    0.0019: real time    0.0019
    CHARGE:  cpu time    0.6617: real time    0.6631
    MIXING:  cpu time    0.0142: real time    0.0142
    --------------------------------------------
      LOOP:  cpu time   28.5446: real time   28.6026

 eigenvalue-minimisations  :  9240
 total energy-change (2. order) :-0.1233977E+02  (-0.6746143E+01)
 number of electron     144.0000035 magnetization 
 augmentation part       -1.2495223 magnetization 

 Broyden mixing:
  rms(total) = 0.75725E+01    rms(broyden)= 0.75725E+01
  rms(prec ) = 0.12066E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3422
  4.4986  1.2554  0.9787  0.9787  0.7006  0.7006  0.5792  0.4206  0.4717  0.4717
  0.3733  0.3733  0.3049  0.3049  0.2859  0.2859  0.3194  0.3194  0.2086  0.2086
  0.2491  0.2491  0.2494  0.0838  0.0772  0.0888  0.0888  0.2100  0.2100  0.1930
  0.1930  0.1740  0.1740  0.1829  0.1829  0.1327  0.1261  0.1248  0.1248  0.0739
  0.0552  0.0469  0.0301  0.0049  0.0064  0.0206  0.0244  0.0231  0.0072  0.0020
  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -279402.48689476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.08356993
  PAW double counting   =      9944.06561200    -9558.33067171
  entropy T*S    EENTRO =        -0.02321806
  eigenvalues    EBANDS =     -1228.26238376
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -290.23135943 eV

  energy without entropy =     -290.20814137  energy(sigma->0) =     -290.21975040


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




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


    POTLOK:  cpu time    0.0909: real time    0.0911
    SETDIJ:  cpu time    0.2311: real time    0.2314
     EDDAV:  cpu time   26.7839: real time   26.8386
       DOS:  cpu time    0.0018: real time    0.0018
    CHARGE:  cpu time    0.6658: real time    0.6670
    MIXING:  cpu time    0.0150: real time    0.0150
    --------------------------------------------
      LOOP:  cpu time   27.7885: real time   27.8450

 eigenvalue-minimisations  :  9040
 total energy-change (2. order) : 0.1041407E+03  (-0.1413608E+02)
 number of electron     143.9999288 magnetization 
 augmentation part       -2.5975292 magnetization 

 Broyden mixing:
  rms(total) = 0.83175E+01    rms(broyden)= 0.83175E+01
  rms(prec ) = 0.10430E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3512
  4.4843  1.1362  1.1362  0.9599  0.9599  0.7157  0.7157  0.4204  0.4543  0.4543
  0.3943  0.3943  0.3828  0.3828  0.2859  0.2859  0.3174  0.3174  0.2086  0.2086
  0.2486  0.2486  0.0838  0.0772  0.0888  0.0888  0.2325  0.2139  0.2139  0.2091
  0.2024  0.2024  0.1932  0.1932  0.1740  0.1740  0.1327  0.1261  0.1248  0.1248
  0.0739  0.0552  0.0469  0.0301  0.0049  0.0064  0.0206  0.0244  0.0231  0.0006
  0.0020  0.0072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -279166.13271768
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.11807608
  PAW double counting   =      9898.61789890    -9512.72488540
  entropy T*S    EENTRO =        -0.01907252
  eigenvalues    EBANDS =     -1360.60360892
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -186.09069491 eV

  energy without entropy =     -186.07162239  energy(sigma->0) =     -186.08115865


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




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


    POTLOK:  cpu time    0.0973: real time    0.0975
    SETDIJ:  cpu time    0.2175: real time    0.2178
     EDDAV:  cpu time   31.6334: real time   31.7032
       DOS:  cpu time    0.0037: real time    0.0037
    CHARGE:  cpu time    1.7480: real time    1.7511
    MIXING:  cpu time    0.0440: real time    0.0441
    --------------------------------------------
      LOOP:  cpu time   33.7440: real time   33.8174

 eigenvalue-minimisations  :  8552
 total energy-change (2. order) : 0.8324747E+02  (-0.1555680E+02)
 number of electron     144.0001062 magnetization 
 augmentation part       -3.9442266 magnetization 

 Broyden mixing:
  rms(total) = 0.99787E+01    rms(broyden)= 0.99787E+01
  rms(prec ) = 0.10383E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3609
  4.3870  1.3863  1.3863  0.9431  0.9431  0.7430  0.7430  0.4204  0.4571  0.4571
  0.4402  0.4402  0.3865  0.3865  0.2860  0.2860  0.3148  0.3148  0.2086  0.2086
  0.2578  0.2578  0.2515  0.2515  0.0838  0.0772  0.0888  0.0888  0.2454  0.2189
  0.2189  0.2063  0.2063  0.1931  0.1931  0.1740  0.1740  0.1327  0.1261  0.1248
  0.1248  0.0739  0.0552  0.0469  0.0301  0.0206  0.0049  0.0064  0.0244  0.0231
  0.0072  0.0020  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -278899.25345049
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.14853694
  PAW double counting   =      9812.85223621    -9426.73468075
  entropy T*S    EENTRO =        -0.01034094
  eigenvalues    EBANDS =     -1544.43821384
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -102.84321996 eV

  energy without entropy =     -102.83287902  energy(sigma->0) =     -102.83804949


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




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


    POTLOK:  cpu time    0.1508: real time    0.1510
    SETDIJ:  cpu time    0.4937: real time    0.4984
     EDDAV:  cpu time   35.7992: real time   35.9001
       DOS:  cpu time    0.0045: real time    0.0046
    CHARGE:  cpu time    1.6049: real time    1.6079
    MIXING:  cpu time    0.0353: real time    0.0354
    --------------------------------------------
      LOOP:  cpu time   38.0884: real time   38.1973

 eigenvalue-minimisations  :  8216
 total energy-change (2. order) : 0.1696340E+02  (-0.1503554E+02)
 number of electron     144.0007285 magnetization 
 augmentation part       -3.8771580 magnetization 

 Broyden mixing:
  rms(total) = 0.11727E+02    rms(broyden)= 0.11727E+02
  rms(prec ) = 0.11970E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3542
  4.3868  1.3844  1.3844  0.9431  0.9431  0.7430  0.7430  0.4204  0.4569  0.4569
  0.4399  0.4399  0.3865  0.3865  0.2860  0.2860  0.3147  0.3147  0.2086  0.2086
  0.2581  0.2581  0.2515  0.2515  0.2456  0.2190  0.2190  0.2063  0.2063  0.1931
  0.1931  0.1740  0.1740  0.0888  0.0888  0.0838  0.0772  0.1327  0.1261  0.1248
  0.1248  0.0739  0.0552  0.0469  0.0301  0.0206  0.0064  0.0049  0.0244  0.0231
  0.0072  0.0041  0.0006  0.0020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -278482.55738294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.20989256
  PAW double counting   =      9687.13174613    -9300.78414903
  entropy T*S    EENTRO =        -0.01558577
  eigenvalues    EBANDS =     -1944.33431907
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -85.87981646 eV

  energy without entropy =      -85.86423069  energy(sigma->0) =      -85.87202357


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




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


    POTLOK:  cpu time    0.1453: real time    0.1457
    SETDIJ:  cpu time    0.4976: real time    0.4984
     EDDAV:  cpu time   35.0184: real time   35.1182
       DOS:  cpu time    0.0049: real time    0.0049
    CHARGE:  cpu time    1.6552: real time    1.6604
    MIXING:  cpu time    0.0390: real time    0.0391
    --------------------------------------------
      LOOP:  cpu time   37.3604: real time   37.4667

 eigenvalue-minimisations  :  7976
 total energy-change (2. order) :-0.1228896E+01  (-0.8860951E+00)
 number of electron     144.0000979 magnetization 
 augmentation part       -3.8903786 magnetization 

 Broyden mixing:
  rms(total) = 0.11959E+02    rms(broyden)= 0.11959E+02
  rms(prec ) = 0.12196E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3501
  4.3355  1.3154  1.3154  0.9554  0.9554  0.7403  0.7403  0.4204  0.4555  0.4555
  0.4285  0.4285  0.3860  0.3860  0.2860  0.2860  0.3167  0.3167  0.1696  0.2086
  0.2086  0.2612  0.2612  0.2503  0.2503  0.0838  0.0772  0.0888  0.0888  0.2456
  0.1740  0.1740  0.1931  0.1931  0.2098  0.2098  0.1976  0.1976  0.1826  0.1248
  0.1248  0.1327  0.1261  0.0739  0.0552  0.0469  0.0301  0.0049  0.0064  0.0206
  0.0244  0.0231  0.0072  0.0006  0.0020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -278467.91490095
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.20908668
  PAW double counting   =      9682.66951399    -9296.31369386
  entropy T*S    EENTRO =        -0.01475294
  eigenvalues    EBANDS =     -1960.21555894
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -87.10871260 eV

  energy without entropy =      -87.09395965  energy(sigma->0) =      -87.10133612


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




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


    POTLOK:  cpu time    0.1442: real time    0.1446
    SETDIJ:  cpu time    0.4893: real time    0.4908
     EDDAV:  cpu time   38.2193: real time   38.3414
       DOS:  cpu time    0.0051: real time    0.0051
    CHARGE:  cpu time    1.4532: real time    1.4575
    MIXING:  cpu time    0.0361: real time    0.0363
    --------------------------------------------
      LOOP:  cpu time   40.3472: real time   40.4757

 eigenvalue-minimisations  :  8928
 total energy-change (2. order) :-0.3888650E+02  (-0.4037400E+01)
 number of electron     144.0049474 magnetization 
 augmentation part       -5.5033569 magnetization 

 Broyden mixing:
  rms(total) = 0.86068E+01    rms(broyden)= 0.86068E+01
  rms(prec ) = 0.93245E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3546
  4.1522  1.2995  1.2995  0.9484  0.9484  0.7886  0.7886  0.5071  0.5071  0.4204
  0.3171  0.3847  0.3847  0.3855  0.3855  0.3338  0.3338  0.3482  0.3482  0.2864
  0.2864  0.2086  0.2086  0.0838  0.0772  0.2478  0.2478  0.0888  0.0888  0.2549
  0.2549  0.2287  0.2287  0.2280  0.2100  0.2100  0.1931  0.1931  0.1740  0.1740
  0.1327  0.1261  0.1248  0.1248  0.0739  0.0552  0.0469  0.0301  0.0049  0.0064
  0.0206  0.0244  0.0231  0.0072  0.0006  0.0020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -278884.11131989
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.10907688
  PAW double counting   =      9819.02428703    -9432.85609854
  entropy T*S    EENTRO =        -0.01446816
  eigenvalues    EBANDS =     -1582.81830687
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -125.99521652 eV

  energy without entropy =     -125.98074836  energy(sigma->0) =     -125.98798244


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




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


    POTLOK:  cpu time    0.1457: real time    0.1461
    SETDIJ:  cpu time    0.4803: real time    0.4818
     EDDAV:  cpu time   38.1707: real time   38.2887
       DOS:  cpu time    0.0043: real time    0.0043
    CHARGE:  cpu time    1.6826: real time    1.6876
    MIXING:  cpu time    0.0381: real time    0.0382
    --------------------------------------------
      LOOP:  cpu time   40.5216: real time   40.6467

 eigenvalue-minimisations  :  8688
 total energy-change (2. order) : 0.2752755E+01  (-0.8313301E+01)
 number of electron     144.0002607 magnetization 
 augmentation part       -5.6526407 magnetization 

 Broyden mixing:
  rms(total) = 0.73370E+01    rms(broyden)= 0.73370E+01
  rms(prec ) = 0.85187E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3548
  4.1459  1.2220  1.2220  0.9639  0.9639  0.8005  0.8005  0.5430  0.5430  0.4206
  0.3896  0.4244  0.4244  0.3694  0.3694  0.3772  0.3772  0.2862  0.2862  0.3137
  0.3137  0.2086  0.2086  0.2808  0.2808  0.2492  0.2492  0.2624  0.0838  0.0772
  0.0888  0.0888  0.2151  0.2151  0.2106  0.2106  0.1740  0.1740  0.1931  0.1931
  0.1982  0.1248  0.1248  0.1327  0.1261  0.0739  0.0552  0.0469  0.0301  0.0049
  0.0064  0.0206  0.0244  0.0231  0.0072  0.0006  0.0020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -278979.55685750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.99812744
  PAW double counting   =      9844.01471533    -9457.69787418
  entropy T*S    EENTRO =        -0.01538262
  eigenvalues    EBANDS =     -1484.87870210
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -123.24246172 eV

  energy without entropy =     -123.22707911  energy(sigma->0) =     -123.23477042


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




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


    POTLOK:  cpu time    0.1485: real time    0.1490
    SETDIJ:  cpu time    0.5016: real time    0.5032
     EDDAV:  cpu time   37.3309: real time   37.4487
       DOS:  cpu time    0.0035: real time    0.0035
    CHARGE:  cpu time    1.8808: real time    1.8864
    MIXING:  cpu time    0.0362: real time    0.0363
    --------------------------------------------
      LOOP:  cpu time   39.9016: real time   40.0271

 eigenvalue-minimisations  :  8488
 total energy-change (2. order) :-0.8367790E+02  (-0.1947716E+02)
 number of electron     143.9999089 magnetization 
 augmentation part       -3.9612440 magnetization 

 Broyden mixing:
  rms(total) = 0.69809E+01    rms(broyden)= 0.69809E+01
  rms(prec ) = 0.95931E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3591
  4.2648  1.2212  1.2212  0.9793  0.9793  0.8064  0.8064  0.5711  0.5711  0.4225
  0.4182  0.4527  0.4527  0.3564  0.3564  0.3788  0.3788  0.2861  0.2861  0.3276
  0.3276  0.2833  0.2833  0.2086  0.2086  0.2486  0.2486  0.2577  0.2577  0.2204
  0.2204  0.2277  0.2106  0.2106  0.1931  0.1931  0.1740  0.1740  0.0888  0.0888
  0.0838  0.0772  0.1248  0.1248  0.1327  0.1261  0.0739  0.0552  0.0469  0.0301
  0.0049  0.0064  0.0206  0.0244  0.0231  0.0006  0.0020  0.0072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -279279.29385788
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.83189546
  PAW double counting   =      9931.86445716    -9545.69910986
  entropy T*S    EENTRO =        -0.01815241
  eigenvalues    EBANDS =     -1268.83157303
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -206.92036469 eV

  energy without entropy =     -206.90221229  energy(sigma->0) =     -206.91128849


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




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


    POTLOK:  cpu time    0.1460: real time    0.1464
    SETDIJ:  cpu time    0.4949: real time    0.4964
     EDDAV:  cpu time   39.9262: real time   40.0490
       DOS:  cpu time    0.0035: real time    0.0035
    CHARGE:  cpu time    1.7821: real time    1.7875
    MIXING:  cpu time    0.0377: real time    0.0378
    --------------------------------------------
      LOOP:  cpu time   42.3904: real time   42.5207

 eigenvalue-minimisations  :  9472
 total energy-change (2. order) :-0.2342389E+02  (-0.1241537E+02)
 number of electron     144.0000389 magnetization 
 augmentation part       -3.5833499 magnetization 

 Broyden mixing:
  rms(total) = 0.65319E+01    rms(broyden)= 0.65319E+01
  rms(prec ) = 0.10322E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3536
  4.1495  1.2000  1.2000  0.9895  0.9895  0.8179  0.8179  0.5417  0.5417  0.4198
  0.4288  0.4228  0.4228  0.3599  0.3599  0.3554  0.3554  0.3379  0.3379  0.2864
  0.2864  0.2863  0.2863  0.2086  0.2086  0.2724  0.2724  0.2486  0.2486  0.2703
  0.0838  0.0772  0.0888  0.0888  0.2183  0.2183  0.1740  0.1740  0.1931  0.1931
  0.2108  0.2108  0.2019  0.1248  0.1248  0.1327  0.1261  0.0739  0.0552  0.0469
  0.0301  0.0049  0.0064  0.0206  0.0244  0.0231  0.0072  0.0006  0.0020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -279292.86634593
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.81287098
  PAW double counting   =      9938.33704823    -9552.16846392
  entropy T*S    EENTRO =        -0.01229469
  eigenvalues    EBANDS =     -1278.71109735
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -230.34425783 eV

  energy without entropy =     -230.33196314  energy(sigma->0) =     -230.33811049


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




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


    POTLOK:  cpu time    0.1450: real time    0.1455
    SETDIJ:  cpu time    0.4847: real time    0.4860
     EDDAV:  cpu time   33.7533: real time   33.8416
       DOS:  cpu time    0.0018: real time    0.0018
    CHARGE:  cpu time    0.6290: real time    0.6302
    MIXING:  cpu time    0.0192: real time    0.0192
    --------------------------------------------
      LOOP:  cpu time   35.0331: real time   35.1245

 eigenvalue-minimisations  :  9584
 total energy-change (2. order) : 0.3228585E+02  (-0.3673238E+01)
 number of electron     144.0000310 magnetization 
 augmentation part       -3.1399883 magnetization 

 Broyden mixing:
  rms(total) = 0.68365E+01    rms(broyden)= 0.68365E+01
  rms(prec ) = 0.97941E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3511
  4.2001  1.1945  1.1945  0.9841  0.9841  0.8195  0.8195  0.5530  0.5530  0.4294
  0.4199  0.4310  0.4310  0.3245  0.3245  0.3564  0.3564  0.3550  0.3550  0.3276
  0.3276  0.2863  0.2863  0.2086  0.2086  0.2735  0.2735  0.2724  0.2485  0.2485
  0.2186  0.2186  0.2109  0.2109  0.1931  0.1931  0.1740  0.1740  0.2050  0.0888
  0.0888  0.0838  0.0772  0.1248  0.1248  0.1327  0.1261  0.0739  0.0802  0.0552
  0.0469  0.0301  0.0049  0.0064  0.0206  0.0244  0.0231  0.0072  0.0006  0.0020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -279213.39685185
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.78444482
  PAW double counting   =      9933.45097436    -9547.20089432
  entropy T*S    EENTRO =        -0.01882634
  eigenvalues    EBANDS =     -1325.99813052
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -198.05840671 eV

  energy without entropy =     -198.03958037  energy(sigma->0) =     -198.04899354


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




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


    POTLOK:  cpu time    0.0988: real time    0.0991
    SETDIJ:  cpu time    0.2181: real time    0.2185
     EDDAV:  cpu time   25.7841: real time   25.8406
       DOS:  cpu time    0.0057: real time    0.0057
    CHARGE:  cpu time    1.2836: real time    1.2855
    MIXING:  cpu time    0.0161: real time    0.0161
    --------------------------------------------
      LOOP:  cpu time   27.4064: real time   27.4654

 eigenvalue-minimisations  :  8632
 total energy-change (2. order) : 0.8289386E+01  (-0.8155147E+01)
 number of electron     144.0919920 magnetization 
 augmentation part       -4.9870399 magnetization 

 Broyden mixing:
  rms(total) = 0.62338E+01    rms(broyden)= 0.62338E+01
  rms(prec ) = 0.93537E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3587
  3.9646  1.2382  1.2382  1.0511  1.0511  0.8269  0.8269  0.5529  0.5529  0.4339
  0.4201  0.4807  0.4807  0.3380  0.3380  0.3801  0.3801  0.3876  0.3876  0.3515
  0.3515  0.2862  0.2862  0.3084  0.3084  0.2086  0.2086  0.2763  0.2763  0.2487
  0.2487  0.0838  0.0772  0.0888  0.0888  0.2496  0.2190  0.2190  0.1740  0.1740
  0.1931  0.1931  0.2109  0.2109  0.2064  0.1248  0.1248  0.1327  0.1261  0.0739
  0.0552  0.0469  0.0301  0.0049  0.0064  0.0206  0.0244  0.0231  0.0072  0.0006
  0.0020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -279088.83809908
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.76294439
  PAW double counting   =      9939.25822822    -9552.94541014
  entropy T*S    EENTRO =        -0.01545892
  eigenvalues    EBANDS =     -1442.35510274
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -189.76902026 eV

  energy without entropy =     -189.75356134  energy(sigma->0) =     -189.76129080


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




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


    POTLOK:  cpu time    0.0749: real time    0.0750
    SETDIJ:  cpu time    0.3193: real time    0.3197
     EDDAV:  cpu time   26.7223: real time   26.7765
       DOS:  cpu time    0.0021: real time    0.0020
    CHARGE:  cpu time    0.7013: real time    0.7026
    MIXING:  cpu time    0.0193: real time    0.0193
    --------------------------------------------
      LOOP:  cpu time   27.8392: real time   27.8952

 eigenvalue-minimisations  :  8368
 total energy-change (2. order) : 0.3230137E+02  (-0.4852909E+01)
 number of electron     144.2727745 magnetization 
 augmentation part       -6.1621239 magnetization 

 Broyden mixing:
  rms(total) = 0.70149E+01    rms(broyden)= 0.70149E+01
  rms(prec ) = 0.90142E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3635
  4.0458  1.2403  1.2403  1.0927  1.0927  0.8345  0.8345  0.6056  0.6056  0.4410
  0.4202  0.4792  0.4792  0.3727  0.3727  0.3884  0.3884  0.3897  0.3897  0.3699
  0.3699  0.2862  0.2862  0.3111  0.3111  0.2086  0.2086  0.2795  0.2795  0.2487
  0.2487  0.2682  0.0838  0.0772  0.0888  0.0888  0.2178  0.2178  0.1740  0.1740
  0.1931  0.1931  0.2115  0.2115  0.2075  0.2075  0.1248  0.1248  0.1327  0.1261
  0.0739  0.0552  0.0469  0.0301  0.0049  0.0064  0.0206  0.0244  0.0231  0.0006
  0.0020  0.0072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -278888.53222127
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.43133188
  PAW double counting   =      9939.15883846    -9552.58047364
  entropy T*S    EENTRO =        -0.01029182
  eigenvalues    EBANDS =     -1610.96193252
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -157.46764588 eV

  energy without entropy =     -157.45735406  energy(sigma->0) =     -157.46249997


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




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


    POTLOK:  cpu time    0.0999: real time    0.1001
    SETDIJ:  cpu time    0.2198: real time    0.2202
     EDDAV:  cpu time   25.6529: real time   25.7083
       DOS:  cpu time    0.0017: real time    0.0017
    CHARGE:  cpu time    0.6754: real time    0.6766
    MIXING:  cpu time    0.0202: real time    0.0202
    --------------------------------------------
      LOOP:  cpu time   26.6698: real time   26.7270

 eigenvalue-minimisations  :  8624
 total energy-change (2. order) :-0.9771542E+00  (-0.1118424E+01)
 number of electron     144.2311746 magnetization 
 augmentation part       -6.3294293 magnetization 

 Broyden mixing:
  rms(total) = 0.70088E+01    rms(broyden)= 0.70088E+01
  rms(prec ) = 0.91222E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3579
  4.0474  1.2366  1.2366  1.0910  1.0910  0.8314  0.8314  0.6114  0.6114  0.4423
  0.4202  0.4773  0.4773  0.3722  0.3722  0.3892  0.3892  0.3901  0.3901  0.3693
  0.3693  0.2862  0.2862  0.3107  0.3107  0.2086  0.2086  0.2787  0.2787  0.2487
  0.2487  0.2664  0.0838  0.0772  0.0888  0.0888  0.2178  0.2178  0.1740  0.1740
  0.1931  0.1931  0.2116  0.2116  0.2085  0.2085  0.1248  0.1248  0.1327  0.1261
  0.0739  0.0552  0.0469  0.0301  0.0206  0.0049  0.0064  0.0244  0.0231  0.0139
  0.0072  0.0020  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -278888.80689877
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.11160582
  PAW double counting   =      9941.37249466    -9554.79135542
  entropy T*S    EENTRO =        -0.01663070
  eigenvalues    EBANDS =     -1611.98057081
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.44480007 eV

  energy without entropy =     -158.42816937  energy(sigma->0) =     -158.43648472


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




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


    POTLOK:  cpu time    0.0959: real time    0.0961
    SETDIJ:  cpu time    0.2184: real time    0.2187
     EDDAV:  cpu time   29.9532: real time   30.0189
       DOS:  cpu time    0.0052: real time    0.0052
    CHARGE:  cpu time    0.9357: real time    0.9374
    MIXING:  cpu time    0.0249: real time    0.0249
    --------------------------------------------
      LOOP:  cpu time   31.2332: real time   31.3012

 eigenvalue-minimisations  : 10136
 total energy-change (2. order) :-0.4728566E+00  (-0.3250088E+00)
 number of electron     144.3830244 magnetization 
 augmentation part       -6.3265319 magnetization 

 Broyden mixing:
  rms(total) = 0.70627E+01    rms(broyden)= 0.70627E+01
  rms(prec ) = 0.91445E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3571
  3.8522  1.3106  1.3106  1.0846  1.0846  0.8251  0.8251  0.6248  0.6248  0.4215
  0.4170  0.4894  0.4894  0.3813  0.3813  0.3875  0.3875  0.3909  0.3909  0.3734
  0.3734  0.3114  0.3114  0.2862  0.2862  0.1722  0.2086  0.2086  0.2827  0.2827
  0.2487  0.2487  0.2539  0.2173  0.2173  0.2197  0.2197  0.2119  0.2119  0.1931
  0.1931  0.1740  0.1740  0.0888  0.0888  0.0838  0.0772  0.1248  0.1248  0.1327
  0.1261  0.0739  0.1555  0.0552  0.0469  0.0301  0.0049  0.0064  0.0206  0.0244
  0.0231  0.0072  0.0006  0.0020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -278892.21391896
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.18461791
  PAW double counting   =      9941.62840908    -9555.05146261
  entropy T*S    EENTRO =        -0.01751861
  eigenvalues    EBANDS =     -1608.96831448
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -158.91765670 eV

  energy without entropy =     -158.90013809  energy(sigma->0) =     -158.90889740


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




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


    POTLOK:  cpu time    0.1117: real time    0.1120
    SETDIJ:  cpu time    0.2201: real time    0.2205
     EDDAV:  cpu time   24.1450: real time   24.1972
       DOS:  cpu time    0.0019: real time    0.0019
    CHARGE:  cpu time    0.7007: real time    0.7020
    MIXING:  cpu time    0.0220: real time    0.0220
    --------------------------------------------
      LOOP:  cpu time   25.2014: real time   25.2556

 eigenvalue-minimisations  :  8000
 total energy-change (2. order) : 0.2134841E+02  (-0.7690658E+00)
 number of electron     144.5332897 magnetization 
 augmentation part       -6.9700689 magnetization 

 Broyden mixing:
  rms(total) = 0.73177E+01    rms(broyden)= 0.73177E+01
  rms(prec ) = 0.91048E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3618
  3.8494  1.3821  1.3821  1.1041  1.1041  0.7979  0.7979  0.6668  0.6668  0.4204
  0.4793  0.4793  0.3835  0.3835  0.3499  0.3499  0.3902  0.3902  0.3916  0.3916
  0.3499  0.3499  0.2862  0.2862  0.3045  0.3045  0.3030  0.3030  0.2086  0.2086
  0.2749  0.2749  0.2488  0.2488  0.2696  0.0838  0.0772  0.0888  0.0888  0.2183
  0.2183  0.1740  0.1740  0.1931  0.1931  0.2110  0.2110  0.1988  0.1988  0.1248
  0.1248  0.1327  0.1261  0.0739  0.0552  0.0301  0.0469  0.0049  0.0064  0.0206
  0.0244  0.0072  0.0006  0.0020  0.0231

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -278688.86068193
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -23.99896868
  PAW double counting   =      9917.05852074    -9530.38203212
  entropy T*S    EENTRO =        -0.01564375
  eigenvalues    EBANDS =     -1791.26020373
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -137.56924266 eV

  energy without entropy =     -137.55359892  energy(sigma->0) =     -137.56142079


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




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


    POTLOK:  cpu time    0.0969: real time    0.0971
    SETDIJ:  cpu time    0.2197: real time    0.2199
     EDDAV:  cpu time   18.6699: real time   18.6998
       DOS:  cpu time    0.0017: real time    0.0017
    CHARGE:  cpu time    0.5455: real time    0.5463
    MIXING:  cpu time    0.0185: real time    0.0185
    --------------------------------------------
      LOOP:  cpu time   19.5521: real time   19.5832

 eigenvalue-minimisations  :  8224
 total energy-change (2. order) : 0.1354770E+02  ( 0.3911775E+00)
 number of electron     144.4213685 magnetization 
 augmentation part       -6.8034914 magnetization 

 Broyden mixing:
  rms(total) = 0.76020E+01    rms(broyden)= 0.76020E+01
  rms(prec ) = 0.90338E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3569
  3.8249  1.3663  1.3663  1.0925  1.0925  0.7954  0.7954  0.6678  0.6678  0.4832
  0.4832  0.4205  0.3817  0.3817  0.3729  0.3873  0.3873  0.3903  0.3903  0.2735
  0.2862  0.2862  0.3116  0.3116  0.3300  0.3300  0.3378  0.3378  0.2086  0.2086
  0.1373  0.2488  0.2488  0.2748  0.2748  0.2724  0.0838  0.0772  0.0888  0.0888
  0.2182  0.2182  0.1740  0.1740  0.1931  0.1931  0.2110  0.2110  0.2023  0.1934
  0.1248  0.1248  0.1327  0.1261  0.0739  0.0552  0.0469  0.0301  0.0049  0.0064
  0.0206  0.0244  0.0231  0.0072  0.0006  0.0020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -278591.93789016
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -23.75826327
  PAW double counting   =      9910.09632206    -9523.42990519
  entropy T*S    EENTRO =        -0.01551219
  eigenvalues    EBANDS =     -1874.86605759
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -124.02153955 eV

  energy without entropy =     -124.00602736  energy(sigma->0) =     -124.01378345


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




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


    POTLOK:  cpu time    0.0805: real time    0.0807
    SETDIJ:  cpu time    0.2050: real time    0.2052
     EDDAV:  cpu time   18.4509: real time   18.4793
       DOS:  cpu time    0.0017: real time    0.0017
    CHARGE:  cpu time    0.7301: real time    0.7310
    MIXING:  cpu time    0.0234: real time    0.0234
    --------------------------------------------
      LOOP:  cpu time   19.4916: real time   19.5213

 eigenvalue-minimisations  :  8176
 total energy-change (2. order) : 0.2036882E+01  ( 0.2387987E+00)
 number of electron     144.3631311 magnetization 
 augmentation part       -6.6094772 magnetization 

 Broyden mixing:
  rms(total) = 0.76215E+01    rms(broyden)= 0.76215E+01
  rms(prec ) = 0.89897E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3831
  3.8983  1.5696  1.5696  1.2498  1.2498  0.8513  0.8513  0.5708  0.5708  0.5489
  0.5489  0.4204  0.5341  0.5341  0.4012  0.4012  0.3933  0.3933  0.4167  0.4167
  0.3687  0.3687  0.3883  0.3883  0.3195  0.3195  0.2862  0.2862  0.3241  0.3241
  0.2086  0.2086  0.2959  0.2841  0.2841  0.2487  0.2487  0.0838  0.0772  0.0888
  0.0888  0.2178  0.2178  0.1740  0.1740  0.1931  0.1931  0.2111  0.2111  0.2066
  0.1864  0.1248  0.1248  0.1327  0.1261  0.0739  0.0552  0.0469  0.0301  0.0206
  0.0049  0.0064  0.0244  0.0231  0.0072  0.0020  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -278677.16878227
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -23.98603401
  PAW double counting   =      9896.50757443    -9509.89376685
  entropy T*S    EENTRO =        -0.01006611
  eigenvalues    EBANDS =     -1787.32334906
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -121.98465708 eV

  energy without entropy =     -121.97459097  energy(sigma->0) =     -121.97962403


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




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


    POTLOK:  cpu time    0.0861: real time    0.0862
    SETDIJ:  cpu time    0.2143: real time    0.2147
     EDDAV:  cpu time   17.2952: real time   17.3220
       DOS:  cpu time    0.0017: real time    0.0017
    CHARGE:  cpu time    0.5431: real time    0.5439
    MIXING:  cpu time    0.0196: real time    0.0196
    --------------------------------------------
      LOOP:  cpu time   18.1599: real time   18.1881

 eigenvalue-minimisations  :  7624
 total energy-change (2. order) : 0.1741959E+02  (-0.8157605E+00)
 number of electron     144.5423802 magnetization 
 augmentation part       -6.8154010 magnetization 

 Broyden mixing:
  rms(total) = 0.80040E+01    rms(broyden)= 0.80040E+01
  rms(prec ) = 0.89202E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3779
  3.8804  1.5490  1.5490  1.2360  1.2360  0.8473  0.8473  0.5920  0.5920  0.5303
  0.5303  0.4204  0.5205  0.5205  0.3976  0.3976  0.3928  0.3928  0.3676  0.3676
  0.3884  0.3884  0.4232  0.4232  0.3197  0.3197  0.2862  0.2862  0.2086  0.2086
  0.3224  0.3224  0.1333  0.3025  0.2866  0.2866  0.2487  0.2487  0.0838  0.0772
  0.0888  0.0888  0.2178  0.2178  0.1740  0.1740  0.1931  0.1931  0.2111  0.2111
  0.2066  0.1865  0.1248  0.1248  0.1327  0.1261  0.0739  0.0552  0.0469  0.0301
  0.0049  0.0064  0.0206  0.0244  0.0231  0.0072  0.0006  0.0020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -278393.60152911
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.11315467
  PAW double counting   =      9885.50192429    -9498.76619186
  entropy T*S    EENTRO =        -0.01680232
  eigenvalues    EBANDS =     -2053.45908377
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -104.56507064 eV

  energy without entropy =     -104.54826833  energy(sigma->0) =     -104.55666949


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




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


    POTLOK:  cpu time    0.0799: real time    0.0801
    SETDIJ:  cpu time    0.2059: real time    0.2061
     EDDAV:  cpu time   18.6486: real time   18.6785
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.7218: real time    0.7229
    MIXING:  cpu time    0.0252: real time    0.0253
    --------------------------------------------
      LOOP:  cpu time   19.6829: real time   19.7142

 eigenvalue-minimisations  :  8104
 total energy-change (2. order) :-0.8929038E+03  (-0.8871919E+03)
 number of electron     144.5607254 magnetization 
 augmentation part       -6.7108251 magnetization 

 Broyden mixing:
  rms(total) = 0.21326E+02    rms(broyden)= 0.21326E+02
  rms(prec ) = 0.21710E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3731
  3.8124  1.5341  1.5341  1.2405  1.2405  0.8574  0.8574  0.5848  0.5848  0.5265
  0.5265  0.4204  0.5253  0.5253  0.3999  0.3999  0.3919  0.3919  0.4204  0.4204
  0.3886  0.3886  0.3672  0.3672  0.3195  0.3195  0.2862  0.2862  0.3207  0.3207
  0.2086  0.2086  0.3016  0.2897  0.2897  0.2487  0.2487  0.0838  0.0772  0.1307
  0.1307  0.0888  0.0888  0.2178  0.2178  0.1740  0.1740  0.1931  0.1931  0.2111
  0.2111  0.2065  0.1864  0.1248  0.1248  0.1327  0.1261  0.0739  0.0552  0.0469
  0.0301  0.0049  0.0064  0.0206  0.0244  0.0231  0.0072  0.0020  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -278475.40983854
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -23.78259588
  PAW double counting   =      9881.46123631    -9494.73698465
  entropy T*S    EENTRO =        -0.01163614
  eigenvalues    EBANDS =     -2864.87881042
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -997.46886252 eV

  energy without entropy =     -997.45722638  energy(sigma->0) =     -997.46304445


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




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


    POTLOK:  cpu time    0.0952: real time    0.0953
    SETDIJ:  cpu time    0.4803: real time    0.4807
     EDDAV:  cpu time   19.5857: real time   19.6168
       DOS:  cpu time    0.0056: real time    0.0056
    CHARGE:  cpu time    0.9302: real time    0.9313
    MIXING:  cpu time    0.0248: real time    0.0248
    --------------------------------------------
      LOOP:  cpu time   21.1217: real time   21.1545

 eigenvalue-minimisations  :  8864
 total energy-change (2. order) :-0.4551109E+05  (-0.4641847E+05)
 number of electron     144.5300439 magnetization 
 augmentation part       -6.0842485 magnetization 

 Broyden mixing:
  rms(total) = 0.11539E+02    rms(broyden)= 0.11539E+02
  rms(prec ) = 0.12104E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3734
  3.8804  1.5185  1.5185  1.2048  1.2048  0.8601  0.8601  0.5844  0.5844  0.5214
  0.5214  0.4204  0.5090  0.5090  0.4037  0.4037  0.3937  0.3937  0.3795  0.3795
  0.3923  0.3923  0.4094  0.4094  0.3208  0.3208  0.3187  0.3187  0.2862  0.2862
  0.2086  0.2086  0.3178  0.3178  0.3021  0.2888  0.2888  0.2487  0.2487  0.0888
  0.0888  0.2178  0.2178  0.1740  0.1740  0.1931  0.1931  0.2111  0.2111  0.0838
  0.0772  0.2064  0.1866  0.1248  0.1248  0.1327  0.1261  0.0739  0.0552  0.0469
  0.0735  0.0301  0.0049  0.0064  0.0206  0.0244  0.0231  0.0072  0.0020  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -278597.15593940
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -23.70836887
  PAW double counting   =      9909.22307991    -9522.54596174
  entropy T*S    EENTRO =        -0.02164475
  eigenvalues    EBANDS =    -48254.24128864
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =    -46508.56035671 eV

  energy without entropy =   -46508.53871195  energy(sigma->0) =   -46508.54953433


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




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


    POTLOK:  cpu time    0.0927: real time    0.0928
    SETDIJ:  cpu time    0.2242: real time    0.2244
     EDDAV:  cpu time   17.9534: real time   17.9816
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.5503: real time    0.5511
    MIXING:  cpu time    0.0197: real time    0.0197
    --------------------------------------------
      LOOP:  cpu time   18.8415: real time   18.8709

 eigenvalue-minimisations  :  7928
 total energy-change (2. order) : 0.4632839E+05  (-0.4889379E+02)
 number of electron     144.3597213 magnetization 
 augmentation part       -6.1314212 magnetization 

 Broyden mixing:
  rms(total) = 0.92627E+01    rms(broyden)= 0.92627E+01
  rms(prec ) = 0.10232E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3684
  3.8737  1.5186  1.5186  1.2062  1.2062  0.8596  0.8596  0.5834  0.5834  0.5235
  0.5235  0.4204  0.5085  0.5085  0.4037  0.4037  0.3937  0.3937  0.3801  0.3801
  0.3925  0.3925  0.4100  0.4100  0.3239  0.3239  0.3188  0.3188  0.2862  0.2862
  0.2086  0.2086  0.3170  0.3170  0.3034  0.2895  0.2895  0.2487  0.2487  0.2178
  0.2178  0.1740  0.1740  0.1931  0.1931  0.2111  0.2111  0.0888  0.0888  0.2064
  0.0838  0.0772  0.1866  0.1248  0.1248  0.1327  0.1261  0.0739  0.0552  0.0718
  0.0469  0.0301  0.0049  0.0064  0.0206  0.0231  0.0244  0.0162  0.0072  0.0006
  0.0020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -278716.05222571
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -23.79110431
  PAW double counting   =      9911.66810446    -9525.06609468
  entropy T*S    EENTRO =        -0.01367371
  eigenvalues    EBANDS =     -1806.80449004
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -180.16971719 eV

  energy without entropy =     -180.15604349  energy(sigma->0) =     -180.16288034


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




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


    POTLOK:  cpu time    0.0786: real time    0.0787
    SETDIJ:  cpu time    0.2019: real time    0.2021
     EDDAV:  cpu time   18.8226: real time   18.8521
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.5460: real time    0.5467
    MIXING:  cpu time    0.0203: real time    0.0203
    --------------------------------------------
      LOOP:  cpu time   19.6707: real time   19.7014

 eigenvalue-minimisations  :  8304
 total energy-change (2. order) :-0.3683912E+02  (-0.5232097E+02)
 number of electron     144.3687776 magnetization 
 augmentation part       -6.1703812 magnetization 

 Broyden mixing:
  rms(total) = 0.95243E+01    rms(broyden)= 0.95243E+01
  rms(prec ) = 0.10464E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3660
  3.8090  1.4895  1.4895  1.1752  1.1752  0.8617  0.8617  0.5751  0.5751  0.5475
  0.5475  0.4204  0.5162  0.5162  0.4037  0.4037  0.3932  0.3932  0.3813  0.3813
  0.3916  0.3916  0.4144  0.4144  0.3423  0.3423  0.3191  0.3191  0.2862  0.2862
  0.1830  0.2086  0.2086  0.3126  0.3126  0.3047  0.2994  0.2994  0.2487  0.2487
  0.0888  0.0888  0.2178  0.2178  0.1931  0.1931  0.1740  0.1740  0.2111  0.2111
  0.2065  0.0838  0.0772  0.1864  0.1248  0.1248  0.1327  0.1261  0.0861  0.0739
  0.0552  0.0301  0.0469  0.0206  0.0049  0.0064  0.0912  0.0244  0.0231  0.0072
  0.0006  0.0020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -278720.95173367
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.08823440
  PAW double counting   =      9914.01097970    -9527.41368620
  entropy T*S    EENTRO =        -0.01147029
  eigenvalues    EBANDS =     -1838.44445414
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -217.00883221 eV

  energy without entropy =     -216.99736192  energy(sigma->0) =     -217.00309707


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




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


    POTLOK:  cpu time    0.0789: real time    0.0790
    SETDIJ:  cpu time    0.2041: real time    0.2043
     EDDAV:  cpu time   20.0883: real time   20.1199
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.5389: real time    0.5398
    MIXING:  cpu time    0.0215: real time    0.0215
    --------------------------------------------
      LOOP:  cpu time   20.9331: real time   20.9659

 eigenvalue-minimisations  :  9112
 total energy-change (2. order) : 0.2319878E+02  (-0.4753300E+02)
 number of electron     144.7334760 magnetization 
 augmentation part       -6.2773335 magnetization 

 Broyden mixing:
  rms(total) = 0.11247E+02    rms(broyden)= 0.11247E+02
  rms(prec ) = 0.12639E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3613
  3.7879  1.4816  1.4816  1.1777  1.1777  0.8574  0.8574  0.5763  0.5763  0.5498
  0.5498  0.4204  0.5134  0.5134  0.4040  0.4040  0.3934  0.3934  0.3837  0.3837
  0.4149  0.4149  0.3916  0.3916  0.3451  0.3451  0.2021  0.3192  0.3192  0.2862
  0.2862  0.2086  0.2086  0.3134  0.3134  0.3070  0.2968  0.2968  0.2487  0.2487
  0.0888  0.0888  0.2178  0.2178  0.1931  0.1931  0.1740  0.1740  0.2111  0.2111
  0.2065  0.0772  0.0838  0.1865  0.1248  0.1248  0.1327  0.1261  0.0853  0.0301
  0.0206  0.0049  0.0064  0.0739  0.0244  0.0552  0.0469  0.0006  0.0020  0.0072
  0.0231  0.0688  0.0514

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -278842.08259668
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.11326143
  PAW double counting   =      9907.20150684    -9520.67224049
  entropy T*S    EENTRO =        -0.01732841
  eigenvalues    EBANDS =     -1694.01589888
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -193.81005226 eV

  energy without entropy =     -193.79272385  energy(sigma->0) =     -193.80138806


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




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


    POTLOK:  cpu time    0.0795: real time    0.0796
    SETDIJ:  cpu time    0.2043: real time    0.2045
     EDDAV:  cpu time   18.6892: real time   18.7191
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.5421: real time    0.5429
    MIXING:  cpu time    0.0219: real time    0.0220
    --------------------------------------------
      LOOP:  cpu time   19.5384: real time   19.5695

 eigenvalue-minimisations  :  8296
 total energy-change (2. order) :-0.1141924E+03  (-0.1528833E+03)
 number of electron     144.5066997 magnetization 
 augmentation part       -6.0845934 magnetization 

 Broyden mixing:
  rms(total) = 0.11698E+02    rms(broyden)= 0.11698E+02
  rms(prec ) = 0.13307E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3579
  3.7499  1.4893  1.4893  1.1735  1.1735  0.8574  0.8574  0.5844  0.5844  0.5523
  0.5523  0.4204  0.5031  0.5031  0.4036  0.4036  0.3943  0.3943  0.3837  0.3837
  0.4118  0.4118  0.3933  0.3933  0.3606  0.3606  0.3192  0.3192  0.2862  0.2862
  0.3142  0.3142  0.3061  0.2965  0.2965  0.2086  0.2086  0.2487  0.2487  0.1366
  0.1366  0.2178  0.2178  0.2111  0.2111  0.1931  0.1931  0.1740  0.1740  0.2065
  0.0888  0.0888  0.0838  0.0772  0.1864  0.1248  0.1248  0.1327  0.1261  0.0820
  0.0739  0.0552  0.0469  0.0836  0.0836  0.0301  0.0049  0.0064  0.0206  0.0244
  0.0231  0.0072  0.0006  0.0020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -278894.11929615
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -23.45698218
  PAW double counting   =      9914.96821276    -9528.47346466
  entropy T*S    EENTRO =        -0.02028589
  eigenvalues    EBANDS =     -1756.79036239
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -308.00241173 eV

  energy without entropy =     -307.98212584  energy(sigma->0) =     -307.99226879


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




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


    POTLOK:  cpu time    0.0798: real time    0.0799
    SETDIJ:  cpu time    0.2036: real time    0.2037
     EDDAV:  cpu time   18.8540: real time   18.8839
       DOS:  cpu time    0.0015: real time    0.0015
    CHARGE:  cpu time    0.5368: real time    0.5375
    MIXING:  cpu time    0.0214: real time    0.0215
    --------------------------------------------
      LOOP:  cpu time   19.6971: real time   19.7280

 eigenvalue-minimisations  :  8336
 total energy-change (2. order) :-0.2643209E+03  (-0.3995329E+03)
 number of electron     144.3424215 magnetization 
 augmentation part       -6.1801281 magnetization 

 Broyden mixing:
  rms(total) = 0.10841E+02    rms(broyden)= 0.10841E+02
  rms(prec ) = 0.12418E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3564
  3.8083  1.4561  1.4561  1.1832  1.1832  0.8552  0.8552  0.6066  0.6066  0.5335
  0.5335  0.5163  0.5163  0.4204  0.4036  0.4036  0.3934  0.3934  0.3782  0.3782
  0.4125  0.4125  0.3941  0.3941  0.3688  0.3688  0.3191  0.3191  0.2862  0.2862
  0.3149  0.3106  0.3106  0.3007  0.3007  0.2086  0.2086  0.1604  0.2487  0.2487
  0.1375  0.1375  0.2178  0.2178  0.2111  0.2111  0.1931  0.1931  0.1740  0.1740
  0.2066  0.0888  0.0888  0.0772  0.0838  0.1863  0.1248  0.1248  0.1327  0.1261
  0.0845  0.0739  0.0552  0.0301  0.0469  0.0206  0.0049  0.0064  0.0948  0.0948
  0.0244  0.0231  0.0072  0.0006  0.0020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -278864.52999268
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -23.88349822
  PAW double counting   =      9905.30874756    -9518.80827062
  entropy T*S    EENTRO =        -0.01469951
  eigenvalues    EBANDS =     -2050.28535554
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -572.32330221 eV

  energy without entropy =     -572.30860270  energy(sigma->0) =     -572.31595246


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




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


    POTLOK:  cpu time    0.0791: real time    0.0792
    SETDIJ:  cpu time    0.2101: real time    0.2102
     EDDAV:  cpu time   17.6281: real time   17.6561
       DOS:  cpu time    0.0015: real time    0.0015
    CHARGE:  cpu time    0.5402: real time    0.5410
    MIXING:  cpu time    0.0237: real time    0.0238
    --------------------------------------------
      LOOP:  cpu time   18.4827: real time   18.5119

 eigenvalue-minimisations  :  7752
 total energy-change (2. order) : 0.1049914E+03  (-0.3094958E+03)
 number of electron     144.3977731 magnetization 
 augmentation part       -5.9873639 magnetization 

 Broyden mixing:
  rms(total) = 0.11038E+02    rms(broyden)= 0.11038E+02
  rms(prec ) = 0.12844E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3516
  3.7992  1.4526  1.4526  1.1854  1.1854  0.8591  0.8591  0.5989  0.5989  0.5363
  0.5363  0.4204  0.5148  0.5148  0.4035  0.4035  0.3934  0.3934  0.4144  0.4144
  0.3800  0.3800  0.3935  0.3935  0.3639  0.3639  0.3191  0.3191  0.2862  0.2862
  0.3171  0.3107  0.3107  0.3004  0.3004  0.2086  0.2086  0.2487  0.2487  0.1437
  0.1396  0.1396  0.2178  0.2178  0.2111  0.2111  0.1931  0.1931  0.1740  0.1740
  0.0888  0.0888  0.2066  0.0772  0.0838  0.1863  0.1248  0.1248  0.1327  0.1261
  0.0850  0.0739  0.0552  0.0469  0.0963  0.0963  0.0301  0.0049  0.0064  0.0206
  0.0244  0.0218  0.0231  0.0072  0.0006  0.0020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -278917.78185109
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.15214930
  PAW double counting   =      9916.59209326    -9530.11558562
  entropy T*S    EENTRO =        -0.01793438
  eigenvalues    EBANDS =     -1891.74622024
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -467.33188058 eV

  energy without entropy =     -467.31394620  energy(sigma->0) =     -467.32291339


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




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


    POTLOK:  cpu time    0.0821: real time    0.0823
    SETDIJ:  cpu time    0.2064: real time    0.2066
     EDDAV:  cpu time   18.4484: real time   18.4782
       DOS:  cpu time    0.0058: real time    0.0058
    CHARGE:  cpu time    0.7749: real time    0.7760
    MIXING:  cpu time    0.0304: real time    0.0304
    --------------------------------------------
      LOOP:  cpu time   19.5480: real time   19.5792

 eigenvalue-minimisations  :  8080
 total energy-change (2. order) :-0.1374024E+04  (-0.1665803E+04)
 number of electron     144.3963187 magnetization 
 augmentation part       -5.9522457 magnetization 

 Broyden mixing:
  rms(total) = 0.11970E+02    rms(broyden)= 0.11970E+02
  rms(prec ) = 0.13554E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3497
  3.7618  1.4418  1.4418  1.1962  1.1962  0.8680  0.8680  0.5462  0.5462  0.5457
  0.5457  0.4204  0.5236  0.5236  0.3992  0.3992  0.3930  0.3930  0.3818  0.3818
  0.4174  0.4174  0.3937  0.3937  0.3514  0.3514  0.3192  0.3192  0.2862  0.2862
  0.3267  0.3036  0.3036  0.3015  0.3015  0.2086  0.2086  0.1731  0.1731  0.2487
  0.2487  0.1368  0.1368  0.2178  0.2178  0.2111  0.2111  0.1931  0.1931  0.1740
  0.1740  0.0888  0.0888  0.2065  0.0772  0.0838  0.1866  0.1327  0.1261  0.1248
  0.1248  0.0835  0.1283  0.1283  0.0739  0.0552  0.0301  0.0469  0.0206  0.0049
  0.0064  0.0244  0.0766  0.0231  0.0072  0.0006  0.0020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -278930.23050320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.01462631
  PAW double counting   =      9923.45783895    -9536.94726666
  entropy T*S    EENTRO =        -0.02069649
  eigenvalues    EBANDS =     -3253.49047494
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1841.35596185 eV

  energy without entropy =    -1841.33526536  energy(sigma->0) =    -1841.34561361


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




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


    POTLOK:  cpu time    0.0932: real time    0.0933
    SETDIJ:  cpu time    0.4130: real time    0.4133
     EDDAV:  cpu time   19.3108: real time   19.3407
       DOS:  cpu time    0.0016: real time    0.0016
    CHARGE:  cpu time    0.5421: real time    0.5429
    MIXING:  cpu time    0.0233: real time    0.0233
    --------------------------------------------
      LOOP:  cpu time   20.3840: real time   20.4152

 eigenvalue-minimisations  :  8624
 total energy-change (2. order) : 0.1663652E+03  (-0.1535998E+04)
 number of electron     144.1811542 magnetization 
 augmentation part       -5.3260569 magnetization 

 Broyden mixing:
  rms(total) = 0.15023E+02    rms(broyden)= 0.15023E+02
  rms(prec ) = 0.16035E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3491
  3.6307  1.4895  1.4895  1.1825  1.1825  0.8799  0.8799  0.5970  0.5970  0.5273
  0.5273  0.4204  0.5312  0.5312  0.4073  0.4073  0.3929  0.3929  0.3832  0.3832
  0.3939  0.3939  0.4112  0.4112  0.3371  0.3371  0.3184  0.3184  0.2862  0.2862
  0.1828  0.2018  0.2018  0.2086  0.2086  0.3222  0.3091  0.3091  0.2948  0.2948
  0.2487  0.2487  0.1248  0.1248  0.0888  0.0888  0.2178  0.2178  0.2111  0.2111
  0.1931  0.1931  0.1740  0.1740  0.2063  0.0772  0.0838  0.1869  0.1327  0.1261
  0.1248  0.1248  0.1681  0.1681  0.0837  0.0739  0.0552  0.0301  0.0469  0.0049
  0.0064  0.0206  0.0244  0.0785  0.0072  0.0006  0.0020  0.0231

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -278926.53777601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -23.89776342
  PAW double counting   =      9962.03679557    -9575.48259893
  entropy T*S    EENTRO =        -0.01839898
  eigenvalues    EBANDS =     -3090.98083212
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1674.99080710 eV

  energy without entropy =    -1674.97240812  energy(sigma->0) =    -1674.98160761


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




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


    POTLOK:  cpu time    0.0782: real time    0.0783
    SETDIJ:  cpu time    0.4481: real time    0.4485
     EDDAV:  cpu time   17.8340: real time   17.8626
       DOS:  cpu time    0.0017: real time    0.0017
    CHARGE:  cpu time    0.5511: real time    0.5519
    MIXING:  cpu time    0.0240: real time    0.0240
    --------------------------------------------
      LOOP:  cpu time   18.9371: real time   18.9670

 eigenvalue-minimisations  :  7736
 total energy-change (2. order) :-0.2842203E+05  (-0.2994350E+05)
 number of electron     144.2760202 magnetization 
 augmentation part       -5.4397072 magnetization 

 Broyden mixing:
  rms(total) = 0.15466E+02    rms(broyden)= 0.15466E+02
  rms(prec ) = 0.16411E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3485
  3.6458  1.5037  1.5037  1.1598  1.1598  0.8961  0.8961  0.6193  0.6193  0.5211
  0.5211  0.5388  0.5388  0.4204  0.4091  0.4091  0.3932  0.3932  0.3812  0.3812
  0.3968  0.3968  0.4120  0.4120  0.3499  0.3499  0.3188  0.3188  0.2862  0.2862
  0.2426  0.2426  0.1893  0.3286  0.2086  0.2086  0.3043  0.3043  0.2983  0.2983
  0.2487  0.2487  0.1266  0.1266  0.0888  0.0888  0.2178  0.2178  0.2111  0.2111
  0.1931  0.1931  0.1740  0.1740  0.2064  0.0772  0.0838  0.1866  0.1569  0.1569
  0.1327  0.1248  0.1248  0.1261  0.0837  0.0739  0.0552  0.0301  0.0469  0.0049
  0.0064  0.0206  0.1153  0.0244  0.0794  0.0231  0.0072  0.0006  0.0020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    270803.62876312
  -Hartree energ DENC   =   -278934.46244636
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.37780021
  PAW double counting   =      9928.05561600    -9541.55042182
  entropy T*S    EENTRO =        -0.02030577
  eigenvalues    EBANDS =    -31504.55142608
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =    -30097.01701745 eV

  energy without entropy =   -30096.99671168  energy(sigma->0) =   -30097.00686457


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




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


    POTLOK:  cpu time    0.0786: real time    0.0787
    SETDIJ:  cpu time    0.2059: real time    0.2061
