 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  0.327-  11 2.74  11 2.74  11 2.74
  11  0.667  0.333  0.349-  12 2.74  12 2.74  12 2.74  10 2.74  10 2.74  10 2.74
  12  0.000  0.000  0.371-  11 2.74  11 2.74  11 2.74
  13  0.667  0.333  0.411-  14 2.74  14 2.74  14 2.74  15 3.65
  14  0.333  0.667  0.433-  15 2.74  15 2.74  15 2.74  13 2.74  13 2.74  13 2.74
  15  0.667  0.333  0.455-  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  0.495-  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  0.517-  16 2.74  16 2.74  16 2.74  18 2.74  18 2.74  18 2.74
  18  0.333  0.667  0.539-  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  0.32669317
   0.66666667  0.33333333  0.34892120
   0.00000000  0.00000000  0.37114344
   0.66666667  0.33333333  0.41081834
   0.33333333  0.66666667  0.43304826
   0.66666667  0.33333333  0.45526836
   0.33333333  0.66666667  0.49475822
   0.00000000  0.00000000  0.51698998
   0.33333333  0.66666667  0.53928671
 
 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 26.85003486
   1.76963607  1.02169986 28.67689729
   0.00000000  0.00000000 30.50328377
   1.76963607  1.02169986 33.76405720
  -0.00000000  2.04339972 35.59107412
   1.76963607  1.02169986 37.41728488
  -0.00000000  2.04339972 40.66285025
   0.00000000  0.00000000 42.49001938
  -0.00000000  2.04339972 44.32252757
 


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


 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   :      10825.45 KBytes
  max/ min on nodes  :       2719.33       2688.31


 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   108749. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       5326. kBytes
   fftplans  :       7542. kBytes
   grid      :      11833. kBytes
   one-center:         77. kBytes
   wavefun   :      53971. kBytes
 
     INWAV:  cpu time    0.0001: real time    0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 11   NGY = 11   NGZ =269
  (NGX  = 48   NGY  = 48   NGZ  =***)
  gives a total of  32549 points

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


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


 Maximum index for non-local projection operator         1589
 Maximum index for augmentation-charges         1207 (set IRDMAX)


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


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

    FEWALD:  cpu time    0.0037: real time    0.0038


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


    POTLOK:  cpu time    0.1958: real time    0.1965
    SETDIJ:  cpu time    0.5133: real time    0.5206
     EDDAV:  cpu time   55.1489: real time   55.3354
       DOS:  cpu time    0.0044: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time   55.8624: real time   56.0568

 eigenvalue-minimisations  :  7976
 total energy-change (2. order) : 0.9464145E+03  (-0.5667026E+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  =    261044.97281671
  -Hartree energ DENC   =   -269123.39633154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -21.78261612
  PAW double counting   =      7205.11745928    -6814.01962201
  entropy T*S    EENTRO =        -0.01176197
  eigenvalues    EBANDS =      -520.72640540
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       946.41454261 eV

  energy without entropy =      946.42630458  energy(sigma->0) =      946.42042360


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




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


     EDDAV:  cpu time   56.9876: real time   57.1925
       DOS:  cpu time    0.0055: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time   56.9933: real time   57.1982

 eigenvalue-minimisations  :  8352
 total energy-change (2. order) :-0.9114824E+03  (-0.8851888E+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  =    261044.97281671
  -Hartree energ DENC   =   -269123.39633154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -21.78261612
  PAW double counting   =      7205.11745928    -6814.01962201
  entropy T*S    EENTRO =        -0.00931888
  eigenvalues    EBANDS =     -1432.21129364
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        34.93209746 eV

  energy without entropy =       34.94141634  energy(sigma->0) =       34.93675690


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




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


     EDDAV:  cpu time   53.9330: real time   54.0938
       DOS:  cpu time    0.0047: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time   53.9375: real time   54.0984

 eigenvalue-minimisations  :  7832
 total energy-change (2. order) :-0.9710700E+02  (-0.9403101E+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  =    261044.97281671
  -Hartree energ DENC   =   -269123.39633154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -21.78261612
  PAW double counting   =      7205.11745928    -6814.01962201
  entropy T*S    EENTRO =        -0.01261582
  eigenvalues    EBANDS =     -1529.31499644
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -62.17490228 eV

  energy without entropy =      -62.16228646  energy(sigma->0) =      -62.16859437


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




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


     EDDAV:  cpu time   64.4340: real time   64.7022
       DOS:  cpu time    0.0055: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time   64.4396: real time   64.7078

 eigenvalue-minimisations  :  9608
 total energy-change (2. order) :-0.5775936E+01  (-0.5662061E+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  =    261044.97281671
  -Hartree energ DENC   =   -269123.39633154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -21.78261612
  PAW double counting   =      7205.11745928    -6814.01962201
  entropy T*S    EENTRO =        -0.01255135
  eigenvalues    EBANDS =     -1535.09099658
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -67.95083795 eV

  energy without entropy =      -67.93828660  energy(sigma->0) =      -67.94456227


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




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


     EDDAV:  cpu time   63.3025: real time   63.5334
       DOS:  cpu time    0.0051: real time    0.0051
    CHARGE:  cpu time    2.3626: real time    2.3691
    MIXING:  cpu time    0.0085: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time   65.6788: real time   65.9162

 eigenvalue-minimisations  :  9496
 total energy-change (2. order) :-0.2103856E+00  (-0.2087806E+00)
 number of electron     144.0000021 magnetization 
 augmentation part       -1.7537503 magnetization 

 Broyden mixing:
  rms(total) = 0.16588E+02    rms(broyden)= 0.16588E+02
  rms(prec ) = 0.16901E+02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    261044.97281671
  -Hartree energ DENC   =   -269123.39633154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -21.78261612
  PAW double counting   =      7205.11745928    -6814.01962201
  entropy T*S    EENTRO =        -0.01252585
  eigenvalues    EBANDS =     -1535.30140768
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -68.16122355 eV

  energy without entropy =      -68.14869770  energy(sigma->0) =      -68.15496063


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




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


    POTLOK:  cpu time    0.1961: real time    0.1973
    SETDIJ:  cpu time    0.4999: real time    0.5015
     EDDAV:  cpu time   68.5568: real time   68.8278
       DOS:  cpu time    0.0050: real time    0.0050
    CHARGE:  cpu time    2.7786: real time    2.7892
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time   72.0438: real time   72.3283

 eigenvalue-minimisations  :  9656
 total energy-change (2. order) :-0.1014406E+05  (-0.1031102E+05)
 number of electron     144.0000013 magnetization 
 augmentation part      -29.3321629 magnetization 

 Broyden mixing:
  rms(total) = 0.65745E+03    rms(broyden)= 0.65745E+03
  rms(prec ) = 0.65800E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0040
  0.0040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    261044.97281671
  -Hartree energ DENC   =   -269840.54191570
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -21.73870168
  PAW double counting   =      8161.08914445    -7770.25791866
  entropy T*S    EENTRO =        -0.00066113
  eigenvalues    EBANDS =    -10962.00938219
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =    -10212.22561453 eV

  energy without entropy =   -10212.22495340  energy(sigma->0) =   -10212.22528396


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




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


    POTLOK:  cpu time    0.1892: real time    0.1904
    SETDIJ:  cpu time    0.5171: real time    0.5190
     EDDAV:  cpu time   68.9561: real time   69.3182
       DOS:  cpu time    0.0047: real time    0.0047
    CHARGE:  cpu time    2.3250: real time    2.3354
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time   72.0003: real time   72.3759

 eigenvalue-minimisations  : 10496
 total energy-change (2. order) :-0.1488985E+04  (-0.9170859E+03)
 number of electron     144.0000009 magnetization 
 augmentation part      -19.5496290 magnetization 

 Broyden mixing:
  rms(total) = 0.10554E+03    rms(broyden)= 0.10554E+03
  rms(prec ) = 0.10967E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1177
  0.2311  0.0044

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    261044.97281671
  -Hartree energ DENC   =   -269915.93316576
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -21.68240876
  PAW double counting   =      8005.21481056    -7614.34827987
  entropy T*S    EENTRO =        -0.00668546
  eigenvalues    EBANDS =    -12375.68863623
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =    -11701.21054514 eV

  energy without entropy =   -11701.20385968  energy(sigma->0) =   -11701.20720241


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




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


    POTLOK:  cpu time    0.1726: real time    0.1731
    SETDIJ:  cpu time    0.4920: real time    0.4938
     EDDAV:  cpu time   79.4743: real time   79.7989
       DOS:  cpu time    0.0044: real time    0.0043
    CHARGE:  cpu time    2.4573: real time    2.4649
    MIXING:  cpu time    0.0090: real time    0.0091
    --------------------------------------------
      LOOP:  cpu time   82.6096: real time   82.9442

 eigenvalue-minimisations  : 12296
 total energy-change (2. order) : 0.4764880E+04  (-0.2307300E+05)
 number of electron     144.0000012 magnetization 
 augmentation part       12.8304432 magnetization 

 Broyden mixing:
  rms(total) = 0.10415E+03    rms(broyden)= 0.10415E+03
  rms(prec ) = 0.10550E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0799
  0.2226  0.0044  0.0126

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    261044.97281671
  -Hartree energ DENC   =   -265525.18573669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -23.57579910
  PAW double counting   =      7618.69922640    -7229.88229029
  entropy T*S    EENTRO =        -0.00276023
  eigenvalues    EBANDS =    -11997.61711782
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -6936.33065735 eV

  energy without entropy =    -6936.32789713  energy(sigma->0) =    -6936.32927724


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




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


    POTLOK:  cpu time    0.1720: real time    0.1724
    SETDIJ:  cpu time    0.5512: real time    0.5530
     EDDAV:  cpu time   81.0662: real time   81.3528
       DOS:  cpu time    0.0042: real time    0.0042
    CHARGE:  cpu time    2.4667: real time    2.4715
    MIXING:  cpu time    0.0094: real time    0.0094
    --------------------------------------------
      LOOP:  cpu time   84.2697: real time   84.5634

 eigenvalue-minimisations  : 12872
 total energy-change (2. order) :-0.1094848E+04  (-0.9872421E+03)
 number of electron     144.0000017 magnetization 
 augmentation part       13.3214885 magnetization 

 Broyden mixing:
  rms(total) = 0.38351E+02    rms(broyden)= 0.38351E+02
  rms(prec ) = 0.42859E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0619
  0.2273  0.0044  0.0093  0.0068

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    261044.97281671
  -Hartree energ DENC   =   -265502.13444771
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -23.53960137
  PAW double counting   =      7580.89116911    -7192.05997622
  entropy T*S    EENTRO =        -0.00660431
  eigenvalues    EBANDS =    -13115.56314915
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -8031.17878927 eV

  energy without entropy =    -8031.17218496  energy(sigma->0) =    -8031.17548711


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




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


    POTLOK:  cpu time    0.1855: real time    0.1859
    SETDIJ:  cpu time    0.6919: real time    0.6936
     EDDAV:  cpu time   78.4484: real time   78.7655
       DOS:  cpu time    0.0042: real time    0.0043
    CHARGE:  cpu time    2.5007: real time    2.5099
    MIXING:  cpu time    0.0091: real time    0.0091
    --------------------------------------------
      LOOP:  cpu time   81.8398: real time   82.1683

 eigenvalue-minimisations  : 12248
 total energy-change (2. order) : 0.3506941E+04  (-0.3957679E+03)
 number of electron     144.0000017 magnetization 
 augmentation part       11.9402819 magnetization 

 Broyden mixing:
  rms(total) = 0.33069E+02    rms(broyden)= 0.33069E+02
  rms(prec ) = 0.37008E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0934
  0.2200  0.1722  0.0640  0.0044  0.0063

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    261044.97281671
  -Hartree energ DENC   =   -267052.67982558
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -23.99233032
  PAW double counting   =      7670.92724307    -7282.55758737
  entropy T*S    EENTRO =        -0.00702254
  eigenvalues    EBANDS =     -8057.16197559
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -4524.23767795 eV

  energy without entropy =    -4524.23065542  energy(sigma->0) =    -4524.23416668


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




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


    POTLOK:  cpu time    0.1889: real time    0.1895
    SETDIJ:  cpu time    0.4623: real time    0.4683
     EDDAV:  cpu time   75.4390: real time   75.7466
       DOS:  cpu time    0.0046: real time    0.0046
    CHARGE:  cpu time    2.5169: real time    2.5259
    MIXING:  cpu time    0.0112: real time    0.0112
    --------------------------------------------
      LOOP:  cpu time   78.6229: real time   78.9460

 eigenvalue-minimisations  : 11528
 total energy-change (2. order) : 0.1696114E+04  (-0.5442044E+03)
 number of electron     144.0000016 magnetization 
 augmentation part        5.7354413 magnetization 

 Broyden mixing:
  rms(total) = 0.60067E+02    rms(broyden)= 0.60067E+02
  rms(prec ) = 0.61568E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0920
  0.2160  0.0873  0.1190  0.1190  0.0044  0.0064

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    261044.97281671
  -Hartree energ DENC   =   -267377.06700129
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.37611406
  PAW double counting   =      7837.97103265    -7449.89801540
  entropy T*S    EENTRO =        -0.00758747
  eigenvalues    EBANDS =     -6035.97967216
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2828.12353736 eV

  energy without entropy =    -2828.11594989  energy(sigma->0) =    -2828.11974362


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




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


    POTLOK:  cpu time    0.1976: real time    0.1982
    SETDIJ:  cpu time    0.5132: real time    0.5148
     EDDAV:  cpu time   76.4441: real time   76.7476
       DOS:  cpu time    0.0033: real time    0.0033
    CHARGE:  cpu time    2.7062: real time    2.7162
    MIXING:  cpu time    0.0106: real time    0.0106
    --------------------------------------------
      LOOP:  cpu time   79.8749: real time   80.1907

 eigenvalue-minimisations  : 11640
 total energy-change (2. order) : 0.6982221E+02  (-0.3132923E+03)
 number of electron     144.0000018 magnetization 
 augmentation part        7.7132059 magnetization 

 Broyden mixing:
  rms(total) = 0.26381E+02    rms(broyden)= 0.26381E+02
  rms(prec ) = 0.29326E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1440
  0.3094  0.2566  0.2566  0.1292  0.0455  0.0044  0.0064

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    261044.97281671
  -Hartree energ DENC   =   -267754.16714665
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.37827349
  PAW double counting   =      7835.59260222    -7447.54901108
  entropy T*S    EENTRO =        -0.01093434
  eigenvalues    EBANDS =     -5589.02238416
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2758.30132714 eV

  energy without entropy =    -2758.29039279  energy(sigma->0) =    -2758.29585997


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




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


    POTLOK:  cpu time    0.1936: real time    0.1945
    SETDIJ:  cpu time    0.4897: real time    0.4911
     EDDAV:  cpu time   75.6609: real time   75.9449
       DOS:  cpu time    0.0057: real time    0.0057
    CHARGE:  cpu time    2.6885: real time    2.6988
    MIXING:  cpu time    0.0116: real time    0.0117
    --------------------------------------------
      LOOP:  cpu time   79.0500: real time   79.3466

 eigenvalue-minimisations  : 11632
 total energy-change (2. order) : 0.2639729E+04  (-0.1419654E+04)
 number of electron     144.0000019 magnetization 
 augmentation part        7.8220206 magnetization 

 Broyden mixing:
  rms(total) = 0.62379E+02    rms(broyden)= 0.62379E+02
  rms(prec ) = 0.62564E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1376
  0.2881  0.2767  0.2767  0.1174  0.0044  0.0064  0.0792  0.0518

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    261044.97281671
  -Hartree energ DENC   =   -269094.37110360
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.03160086
  PAW double counting   =      8634.60134831    -8247.08915032
  entropy T*S    EENTRO =        -0.00857829
  eigenvalues    EBANDS =     -1607.90700191
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -118.57226629 eV

  energy without entropy =     -118.56368800  energy(sigma->0) =     -118.56797715


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




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


    POTLOK:  cpu time    0.2007: real time    0.2015
    SETDIJ:  cpu time    0.4892: real time    0.4907
     EDDAV:  cpu time   69.1593: real time   69.4118
       DOS:  cpu time    0.0051: real time    0.0051
    CHARGE:  cpu time    2.6608: real time    2.6702
    MIXING:  cpu time    0.0120: real time    0.0120
    --------------------------------------------
      LOOP:  cpu time   72.5272: real time   72.7913

 eigenvalue-minimisations  : 10432
 total energy-change (2. order) :-0.4131134E+02  (-0.3034204E+03)
 number of electron     144.0000020 magnetization 
 augmentation part       -0.5811159 magnetization 

 Broyden mixing:
  rms(total) = 0.27524E+02    rms(broyden)= 0.27524E+02
  rms(prec ) = 0.27767E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1893
  0.4972  0.4972  0.1604  0.1604  0.2010  0.1279  0.0044  0.0064  0.0485

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    261044.97281671
  -Hartree energ DENC   =   -268440.82189702
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.08944030
  PAW double counting   =      8952.19972946    -8564.62755151
  entropy T*S    EENTRO =        -0.00997338
  eigenvalues    EBANDS =     -2302.76829594
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -159.88360831 eV

  energy without entropy =     -159.87363494  energy(sigma->0) =     -159.87862163


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




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


    POTLOK:  cpu time    0.1916: real time    0.1991
    SETDIJ:  cpu time    0.5162: real time    0.5180
     EDDAV:  cpu time   75.4789: real time   75.8089
       DOS:  cpu time    0.0039: real time    0.0040
    CHARGE:  cpu time    2.7514: real time    2.7601
    MIXING:  cpu time    0.0134: real time    0.0134
    --------------------------------------------
      LOOP:  cpu time   78.9553: real time   79.3033

 eigenvalue-minimisations  : 11584
 total energy-change (2. order) :-0.1777819E+04  (-0.1873395E+04)
 number of electron     144.0000017 magnetization 
 augmentation part       15.1582885 magnetization 

 Broyden mixing:
  rms(total) = 0.13573E+03    rms(broyden)= 0.13573E+03
  rms(prec ) = 0.13754E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1693
  0.4893  0.4893  0.1618  0.1618  0.1979  0.1290  0.0485  0.0044  0.0064  0.0042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    261044.97281671
  -Hartree energ DENC   =   -268765.68851184
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.65977558
  PAW double counting   =      9355.90818217    -8968.73595215
  entropy T*S    EENTRO =        -0.00607601
  eigenvalues    EBANDS =     -3755.75432959
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1937.70264263 eV

  energy without entropy =    -1937.69656661  energy(sigma->0) =    -1937.69960462


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




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


    POTLOK:  cpu time    0.2038: real time    0.2044
    SETDIJ:  cpu time    0.4919: real time    0.4928
     EDDAV:  cpu time   57.3544: real time   57.5972
       DOS:  cpu time    0.0038: real time    0.0038
    CHARGE:  cpu time    2.8352: real time    2.8523
    MIXING:  cpu time    0.0146: real time    0.0146
    --------------------------------------------
      LOOP:  cpu time   60.9037: real time   61.1652

 eigenvalue-minimisations  :  8280
 total energy-change (2. order) :-0.1077307E+03  (-0.1818994E+03)
 number of electron     144.0000017 magnetization 
 augmentation part       16.0574847 magnetization 

 Broyden mixing:
  rms(total) = 0.23731E+03    rms(broyden)= 0.23731E+03
  rms(prec ) = 0.23848E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1538
  0.4893  0.4893  0.1617  0.1617  0.1981  0.1290  0.0485  0.0044  0.0064  0.0010
  0.0028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    261044.97281671
  -Hartree energ DENC   =   -268759.06536576
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.66970724
  PAW double counting   =      9225.84228777    -8838.65300809
  entropy T*S    EENTRO =        -0.00797826
  eigenvalues    EBANDS =     -3870.11338379
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2045.43333499 eV

  energy without entropy =    -2045.42535673  energy(sigma->0) =    -2045.42934586


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




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


    POTLOK:  cpu time    0.2070: real time    0.2128
    SETDIJ:  cpu time    0.4752: real time    0.4866
     EDDAV:  cpu time   64.4930: real time   64.7720
       DOS:  cpu time    0.0033: real time    0.0033
    CHARGE:  cpu time    2.6694: real time    2.6784
    MIXING:  cpu time    0.0128: real time    0.0129
    --------------------------------------------
      LOOP:  cpu time   67.8607: real time   68.1659

 eigenvalue-minimisations  :  9496
 total energy-change (2. order) : 0.3885270E+02  (-0.1482686E+02)
 number of electron     144.0000016 magnetization 
 augmentation part       15.5601209 magnetization 

 Broyden mixing:
  rms(total) = 0.28438E+03    rms(broyden)= 0.28438E+03
  rms(prec ) = 0.28536E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1420
  0.4864  0.4864  0.1620  0.1620  0.1970  0.1297  0.0485  0.0044  0.0064  0.0135
  0.0039  0.0039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    261044.97281671
  -Hartree energ DENC   =   -268755.31448987
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.67677947
  PAW double counting   =      9218.01746396    -8830.83312569
  entropy T*S    EENTRO =        -0.01134193
  eigenvalues    EBANDS =     -3834.99618128
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2006.58063390 eV

  energy without entropy =    -2006.56929197  energy(sigma->0) =    -2006.57496294


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




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


    POTLOK:  cpu time    0.1963: real time    0.1971
    SETDIJ:  cpu time    0.4722: real time    0.4739
     EDDAV:  cpu time   67.6055: real time   67.8532
       DOS:  cpu time    0.0052: real time    0.0052
    CHARGE:  cpu time    2.5166: real time    2.5251
    MIXING:  cpu time    0.0143: real time    0.0143
    --------------------------------------------
      LOOP:  cpu time   70.8102: real time   71.0687

 eigenvalue-minimisations  : 10200
 total energy-change (2. order) :-0.2202376E+02  (-0.9319857E+00)
 number of electron     144.0000016 magnetization 
 augmentation part       15.6457788 magnetization 

 Broyden mixing:
  rms(total) = 0.28580E+03    rms(broyden)= 0.28580E+03
  rms(prec ) = 0.28678E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1548
  0.5537  0.5537  0.1349  0.1349  0.1457  0.1457  0.1309  0.1309  0.0486  0.0044
  0.0064  0.0189  0.0033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    261044.97281671
  -Hartree energ DENC   =   -268764.64855429
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.67471722
  PAW double counting   =      9188.10200463    -8800.90312923
  entropy T*S    EENTRO =        -0.01116879
  eigenvalues    EBANDS =     -3847.70264680
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2028.60439132 eV

  energy without entropy =    -2028.59322253  energy(sigma->0) =    -2028.59880693


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




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


    POTLOK:  cpu time    0.2001: real time    0.2008
    SETDIJ:  cpu time    0.4857: real time    0.4871
     EDDAV:  cpu time   61.3937: real time   61.6147
       DOS:  cpu time    0.0041: real time    0.0042
    CHARGE:  cpu time    2.7920: real time    2.8015
    MIXING:  cpu time    0.0137: real time    0.0137
    --------------------------------------------
      LOOP:  cpu time   64.8894: real time   65.1220

 eigenvalue-minimisations  :  9168
 total energy-change (2. order) : 0.1546511E+04  (-0.5922588E+02)
 number of electron     144.0000019 magnetization 
 augmentation part       11.9389541 magnetization 

 Broyden mixing:
  rms(total) = 0.15278E+03    rms(broyden)= 0.15278E+03
  rms(prec ) = 0.15390E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1447
  0.5156  0.5156  0.1611  0.1611  0.1504  0.1504  0.1321  0.1321  0.0485  0.0044
  0.0064  0.0227  0.0227  0.0033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    261044.97281671
  -Hartree energ DENC   =   -268788.69968925
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.24517278
  PAW double counting   =      9241.07478188    -8853.43846249
  entropy T*S    EENTRO =        -0.00790221
  eigenvalues    EBANDS =     -2278.01076707
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -482.09339154 eV

  energy without entropy =     -482.08548933  energy(sigma->0) =     -482.08944043


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




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


    POTLOK:  cpu time    0.1970: real time    0.1977
    SETDIJ:  cpu time    0.4863: real time    0.4880
     EDDAV:  cpu time   57.0092: real time   58.8243
       DOS:  cpu time    0.0034: real time    0.0034
    CHARGE:  cpu time    1.0274: real time    1.6847
    MIXING:  cpu time    0.0060: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time   58.7291: real time   61.2039

 eigenvalue-minimisations  :  8808
 total energy-change (2. order) :-0.3994346E+03  (-0.3233206E+02)
 number of electron     144.0000019 magnetization 
 augmentation part       12.5077122 magnetization 

 Broyden mixing:
  rms(total) = 0.17468E+03    rms(broyden)= 0.17468E+03
  rms(prec ) = 0.17581E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1379
  0.5064  0.5064  0.1658  0.1658  0.1507  0.1507  0.1325  0.1325  0.0486  0.0044
  0.0064  0.0377  0.0377  0.0196  0.0033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    261044.97281671
  -Hartree energ DENC   =   -268849.27444421
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.13085787
  PAW double counting   =      9040.96644872    -8653.18731020
  entropy T*S    EENTRO =        -0.01464919
  eigenvalues    EBANDS =     -2617.12103941
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -881.52803179 eV

  energy without entropy =     -881.51338260  energy(sigma->0) =     -881.52070720


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




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


    POTLOK:  cpu time    0.1032: real time    0.1905
    SETDIJ:  cpu time    0.1682: real time    0.3196
     EDDAV:  cpu time   57.4571: real time   65.2473
       DOS:  cpu time    0.0027: real time    0.0038
    CHARGE:  cpu time    2.0811: real time    2.0902
    MIXING:  cpu time    0.1223: real time    0.1226
    --------------------------------------------
      LOOP:  cpu time   59.9346: real time   67.9740

 eigenvalue-minimisations  :  8288
 total energy-change (2. order) : 0.2312003E+03  (-0.1153714E+02)
 number of electron     144.0000020 magnetization 
 augmentation part        9.7180954 magnetization 

 Broyden mixing:
  rms(total) = 0.16742E+03    rms(broyden)= 0.16742E+03
  rms(prec ) = 0.16829E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1440
  0.5334  0.5334  0.1860  0.1860  0.1494  0.1494  0.1356  0.1356  0.0780  0.0672
  0.0672  0.0486  0.0044  0.0064  0.0199  0.0033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    261044.97281671
  -Hartree energ DENC   =   -268815.20320091
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.14724487
  PAW double counting   =      8967.22173613    -8579.41891263
  entropy T*S    EENTRO =        -0.01155169
  eigenvalues    EBANDS =     -2420.00240867
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -650.32776227 eV

  energy without entropy =     -650.31621057  energy(sigma->0) =     -650.32198642


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




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


    POTLOK:  cpu time    0.2640: real time    0.2648
    SETDIJ:  cpu time    0.3902: real time    0.3912
     EDDAV:  cpu time   63.1981: real time   63.3897
       DOS:  cpu time    0.0029: real time    0.0029
    CHARGE:  cpu time    1.9051: real time    1.9110
    MIXING:  cpu time    0.0703: real time    0.0705
    --------------------------------------------
      LOOP:  cpu time   65.8306: real time   66.0301

 eigenvalue-minimisations  :  8672
 total energy-change (2. order) :-0.4101281E+02  (-0.7244682E+01)
 number of electron     144.0000021 magnetization 
 augmentation part        8.1222238 magnetization 

 Broyden mixing:
  rms(total) = 0.16714E+03    rms(broyden)= 0.16714E+03
  rms(prec ) = 0.16798E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1671
  0.5345  0.5345  0.2581  0.2581  0.1515  0.2136  0.2136  0.1494  0.1494  0.1183
  0.1183  0.0044  0.0064  0.0486  0.0594  0.0199  0.0033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    261044.97281671
  -Hartree energ DENC   =   -268740.62630005
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.13094147
  PAW double counting   =      9045.81223749    -8658.07294384
  entropy T*S    EENTRO =        -0.01039732
  eigenvalues    EBANDS =     -2535.54604403
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -691.34056884 eV

  energy without entropy =     -691.33017152  energy(sigma->0) =     -691.33537018


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




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


    POTLOK:  cpu time    0.2926: real time    0.2935
    SETDIJ:  cpu time    0.6108: real time    0.6125
     EDDAV:  cpu time   60.7626: real time   67.5250
       DOS:  cpu time    0.0030: real time    0.0031
    CHARGE:  cpu time    0.9067: real time    1.3497
    MIXING:  cpu time    0.0064: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time   62.5822: real time   69.7902

 eigenvalue-minimisations  :  9456
 total energy-change (2. order) :-0.7846955E+03  (-0.2494095E+03)
 number of electron     144.0000018 magnetization 
 augmentation part       13.3191521 magnetization 

 Broyden mixing:
  rms(total) = 0.16155E+03    rms(broyden)= 0.16155E+03
  rms(prec ) = 0.16253E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1782
  0.6440  0.6440  0.2694  0.2694  0.2121  0.2121  0.1393  0.1589  0.1589  0.1260
  0.1260  0.1069  0.0044  0.0064  0.0486  0.0584  0.0199  0.0033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    261044.97281671
  -Hartree energ DENC   =   -269895.21280827
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.67900435
  PAW double counting   =      8865.67201870    -8478.04346881
  entropy T*S    EENTRO =        -0.00923842
  eigenvalues    EBANDS =     -2164.99737597
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1476.03605675 eV

  energy without entropy =    -1476.02681833  energy(sigma->0) =    -1476.03143754


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




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


    POTLOK:  cpu time    0.1277: real time    0.1412
    SETDIJ:  cpu time    0.2516: real time    0.4156
     EDDAV:  cpu time   51.2736: real time   68.2683
       DOS:  cpu time    0.0026: real time    0.0026
    CHARGE:  cpu time    0.8269: real time    1.1973
    MIXING:  cpu time    0.1156: real time    0.2179
    --------------------------------------------
      LOOP:  cpu time   52.5980: real time   70.2429

 eigenvalue-minimisations  : 10528
 total energy-change (2. order) :-0.8453640E+03  (-0.2109125E+03)
 number of electron     144.0000018 magnetization 
 augmentation part       16.5914991 magnetization 

 Broyden mixing:
  rms(total) = 0.16668E+03    rms(broyden)= 0.16668E+03
  rms(prec ) = 0.16821E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1782
  0.5805  0.5805  0.2699  0.2699  0.2179  0.2208  0.2208  0.2255  0.1290  0.1489
  0.1489  0.1157  0.1157  0.0044  0.0064  0.0486  0.0588  0.0199  0.0033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    261044.97281671
  -Hartree energ DENC   =   -269492.00634703
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.77436500
  PAW double counting   =      9331.64747864    -8943.85172638
  entropy T*S    EENTRO =        -0.00652446
  eigenvalues    EBANDS =     -3413.64234609
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2321.40000994 eV

  energy without entropy =    -2321.39348549  energy(sigma->0) =    -2321.39674771


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




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


    POTLOK:  cpu time    0.2435: real time    0.3938
    SETDIJ:  cpu time    0.4355: real time    0.5852
     EDDAV:  cpu time   35.3324: real time   35.7323
       DOS:  cpu time    0.0058: real time    0.0057
    CHARGE:  cpu time    0.8341: real time    0.8354
    MIXING:  cpu time    0.0084: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time   36.8596: real time   37.5609

 eigenvalue-minimisations  :  9008
 total energy-change (2. order) : 0.6178737E+03  (-0.1508858E+03)
 number of electron     144.0000018 magnetization 
 augmentation part       14.6410844 magnetization 

 Broyden mixing:
  rms(total) = 0.16306E+03    rms(broyden)= 0.16306E+03
  rms(prec ) = 0.16440E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1692
  0.5774  0.5774  0.2781  0.2781  0.2050  0.2204  0.2204  0.2097  0.1275  0.1495
  0.1495  0.1156  0.1156  0.0044  0.0064  0.0486  0.0588  0.0199  0.0033  0.0179

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    261044.97281671
  -Hartree energ DENC   =   -268308.90356871
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.82280648
  PAW double counting   =      8912.02244190    -8524.47178327
  entropy T*S    EENTRO =        -0.00782552
  eigenvalues    EBANDS =     -3978.57660747
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1703.52632916 eV

  energy without entropy =    -1703.51850365  energy(sigma->0) =    -1703.52241640


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




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


    POTLOK:  cpu time    0.1102: real time    0.1104
    SETDIJ:  cpu time    0.3046: real time    0.3050
     EDDAV:  cpu time   32.8370: real time   32.9166
       DOS:  cpu time    0.0034: real time    0.0034
    CHARGE:  cpu time    1.7066: real time    1.7090
    MIXING:  cpu time    0.0163: real time    0.0164
    --------------------------------------------
      LOOP:  cpu time   34.9781: real time   35.0607

 eigenvalue-minimisations  :  8736
 total energy-change (2. order) :-0.2980625E+03  (-0.3626067E+02)
 number of electron     144.0000017 magnetization 
 augmentation part       13.9644319 magnetization 

 Broyden mixing:
  rms(total) = 0.19826E+03    rms(broyden)= 0.19826E+03
  rms(prec ) = 0.19938E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1602
  0.5631  0.5631  0.2726  0.2726  0.2267  0.2267  0.2135  0.1494  0.1494  0.1498
  0.1160  0.1160  0.1055  0.0588  0.0486  0.0044  0.0064  0.0495  0.0495  0.0199
  0.0033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    261044.97281671
  -Hartree energ DENC   =   -268430.20398505
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.83789834
  PAW double counting   =      8955.21875406    -8567.62983510
  entropy T*S    EENTRO =        -0.01871596
  eigenvalues    EBANDS =     -4155.35092228
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2001.58878230 eV

  energy without entropy =    -2001.57006634  energy(sigma->0) =    -2001.57942432


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




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


    POTLOK:  cpu time    0.1443: real time    0.1445
    SETDIJ:  cpu time    0.4908: real time    0.4933
     EDDAV:  cpu time   41.0235: real time   41.1352
       DOS:  cpu time    0.0039: real time    0.0039
    CHARGE:  cpu time    1.4531: real time    1.4568
    MIXING:  cpu time    0.0145: real time    0.0146
    --------------------------------------------
      LOOP:  cpu time   43.1301: real time   43.2483

 eigenvalue-minimisations  :  9848
 total energy-change (2. order) : 0.1162717E+02  (-0.2680117E+01)
 number of electron     144.0000018 magnetization 
 augmentation part       14.3145912 magnetization 

 Broyden mixing:
  rms(total) = 0.17167E+03    rms(broyden)= 0.17167E+03
  rms(prec ) = 0.17295E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1583
  0.4325  0.4325  0.3393  0.3393  0.2448  0.2448  0.2415  0.1479  0.1587  0.1587
  0.1453  0.1453  0.1163  0.1163  0.0588  0.0486  0.0044  0.0064  0.0650  0.0199
  0.0141  0.0033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    261044.97281671
  -Hartree energ DENC   =   -268448.86030721
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.83685611
  PAW double counting   =      8950.79119307    -8563.19999066
  entropy T*S    EENTRO =        -0.03092611
  eigenvalues    EBANDS =     -4125.05854872
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1989.96161535 eV

  energy without entropy =    -1989.93068925  energy(sigma->0) =    -1989.94615230


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




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


    POTLOK:  cpu time    0.1586: real time    0.1609
    SETDIJ:  cpu time    0.4623: real time    0.4635
     EDDAV:  cpu time   38.8504: real time   38.9583
       DOS:  cpu time    0.0042: real time    0.0042
    CHARGE:  cpu time    1.6192: real time    1.6235
    MIXING:  cpu time    0.0134: real time    0.0134
    --------------------------------------------
      LOOP:  cpu time   41.1080: real time   41.2236

 eigenvalue-minimisations  :  9128
 total energy-change (2. order) :-0.9726776E+03  (-0.2898423E+02)
 number of electron     144.0000023 magnetization 
 augmentation part       16.6013971 magnetization 

 Broyden mixing:
  rms(total) = 0.22451E+03    rms(broyden)= 0.22451E+03
  rms(prec ) = 0.22570E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1541
  0.3687  0.3687  0.3061  0.3061  0.2484  0.2484  0.2500  0.2500  0.2275  0.1460
  0.1460  0.1164  0.1164  0.1162  0.0868  0.0868  0.0588  0.0486  0.0044  0.0064
  0.0199  0.0140  0.0033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    261044.97281671
  -Hartree energ DENC   =   -268350.90211658
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.93602978
  PAW double counting   =      8789.86226381    -8402.37759684
  entropy T*S    EENTRO =        -0.01373407
  eigenvalues    EBANDS =     -5195.50586798
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2962.63926107 eV

  energy without entropy =    -2962.62552700  energy(sigma->0) =    -2962.63239403


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




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


    POTLOK:  cpu time    0.1429: real time    0.1433
    SETDIJ:  cpu time    0.5152: real time    0.5164
     EDDAV:  cpu time   42.1776: real time   42.2941
       DOS:  cpu time    0.0027: real time    0.0027
    CHARGE:  cpu time    1.7415: real time    1.7455
    MIXING:  cpu time    0.0188: real time    0.0188
    --------------------------------------------
      LOOP:  cpu time   44.5988: real time   44.7209

 eigenvalue-minimisations  :  9904
 total energy-change (2. order) :-0.5760744E+02  (-0.1018127E+03)
 number of electron     143.9999897 magnetization 
 augmentation part       11.9031296 magnetization 

 Broyden mixing:
  rms(total) = 0.28156E+03    rms(broyden)= 0.28156E+03
  rms(prec ) = 0.28233E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1680
  0.4878  0.4878  0.3848  0.3848  0.2534  0.2534  0.2435  0.2435  0.2472  0.1432
  0.1481  0.1481  0.1164  0.1164  0.0588  0.0486  0.0756  0.0756  0.0044  0.0064
  0.0664  0.0199  0.0142  0.0033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    261044.97281671
  -Hartree energ DENC   =   -267667.53816871
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.08861461
  PAW double counting   =      8861.50590003    -8474.01516024
  entropy T*S    EENTRO =        -0.00304451
  eigenvalues    EBANDS =     -5936.34143192
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3020.24669958 eV

  energy without entropy =    -3020.24365507  energy(sigma->0) =    -3020.24517733


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




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


    POTLOK:  cpu time    0.1484: real time    0.1488
    SETDIJ:  cpu time    0.4848: real time    0.4855
     EDDAV:  cpu time   37.9357: real time   38.0303
       DOS:  cpu time    0.0031: real time    0.0032
    CHARGE:  cpu time    1.7735: real time    1.7771
    MIXING:  cpu time    0.0167: real time    0.0167
    --------------------------------------------
      LOOP:  cpu time   40.3622: real time   40.4615

 eigenvalue-minimisations  :  8840
 total energy-change (2. order) :-0.2861484E+03  (-0.3111843E+02)
 number of electron     144.0000008 magnetization 
 augmentation part       11.2942135 magnetization 

 Broyden mixing:
  rms(total) = 0.27116E+03    rms(broyden)= 0.27116E+03
  rms(prec ) = 0.27194E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1703
  0.4158  0.4129  0.4129  0.3864  0.3864  0.2632  0.2221  0.2221  0.2254  0.2254
  0.1470  0.1497  0.1497  0.1164  0.1164  0.0888  0.0888  0.0486  0.0588  0.0719
  0.0044  0.0064  0.0199  0.0142  0.0033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    261044.97281671
  -Hartree energ DENC   =   -267079.81054886
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.06907336
  PAW double counting   =      8709.29172813    -8321.49802806
  entropy T*S    EENTRO =        -0.02116853
  eigenvalues    EBANDS =     -6810.52178651
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3306.39505681 eV

  energy without entropy =    -3306.37388828  energy(sigma->0) =    -3306.38447255


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




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


    POTLOK:  cpu time    0.1447: real time    0.1450
    SETDIJ:  cpu time    0.4870: real time    0.4879
     EDDAV:  cpu time   39.3268: real time   39.4196
       DOS:  cpu time    0.0045: real time    0.0045
    CHARGE:  cpu time    1.5101: real time    1.5122
    MIXING:  cpu time    0.0130: real time    0.0130
    --------------------------------------------
      LOOP:  cpu time   41.4859: real time   41.5822

 eigenvalue-minimisations  :  9544
 total energy-change (2. order) : 0.2158227E+03  (-0.9386797E+01)
 number of electron     144.0000012 magnetization 
 augmentation part       11.5189174 magnetization 

 Broyden mixing:
  rms(total) = 0.23392E+03    rms(broyden)= 0.23392E+03
  rms(prec ) = 0.23479E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1836
  0.5546  0.5546  0.3702  0.3702  0.3235  0.3235  0.2894  0.2476  0.2476  0.1453
  0.1879  0.1879  0.1567  0.1567  0.1164  0.1164  0.0990  0.0990  0.0588  0.0486
  0.0707  0.0044  0.0064  0.0199  0.0142  0.0033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    261044.97281671
  -Hartree energ DENC   =   -267184.93522088
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.99181533
  PAW double counting   =      8783.44104407    -8395.84713810
  entropy T*S    EENTRO =        -0.00817325
  eigenvalues    EBANDS =     -6489.46485385
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -3090.57233696 eV

  energy without entropy =    -3090.56416372  energy(sigma->0) =    -3090.56825034


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




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


    POTLOK:  cpu time    0.1314: real time    0.1316
    SETDIJ:  cpu time    0.3751: real time    0.3758
     EDDAV:  cpu time   38.9460: real time   39.0281
       DOS:  cpu time    0.0018: real time    0.0018
    CHARGE:  cpu time    1.5899: real time    1.5923
    MIXING:  cpu time    0.0168: real time    0.0168
    --------------------------------------------
      LOOP:  cpu time   41.0611: real time   41.1465

 eigenvalue-minimisations  :  9360
 total energy-change (2. order) : 0.2529491E+03  (-0.6710537E+01)
 number of electron     144.0000017 magnetization 
 augmentation part       11.4046237 magnetization 

 Broyden mixing:
  rms(total) = 0.21374E+03    rms(broyden)= 0.21374E+03
  rms(prec ) = 0.21466E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1995
  0.5844  0.5844  0.4701  0.4701  0.3909  0.3909  0.2561  0.2561  0.2204  0.2204
  0.2146  0.2146  0.1456  0.1569  0.1569  0.1164  0.1164  0.0975  0.0975  0.0588
  0.0486  0.0709  0.0044  0.0064  0.0199  0.0142  0.0033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    261044.97281671
  -Hartree energ DENC   =   -267235.52135075
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.97923787
  PAW double counting   =      8692.89175927    -8305.17150673
  entropy T*S    EENTRO =        -0.02059482
  eigenvalues    EBANDS =     -6186.05614098
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2837.62325150 eV

  energy without entropy =    -2837.60265668  energy(sigma->0) =    -2837.61295409


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




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


    POTLOK:  cpu time    0.1369: real time    0.1372
    SETDIJ:  cpu time    0.4829: real time    0.4835
     EDDAV:  cpu time   33.9130: real time   33.9761
       DOS:  cpu time    0.0017: real time    0.0017
    CHARGE:  cpu time    0.6833: real time    0.6844
    MIXING:  cpu time    0.0085: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time   35.2263: real time   35.2914

 eigenvalue-minimisations  : 10704
 total energy-change (2. order) : 0.2642886E+04  (-0.4871403E+03)
 number of electron     144.0000303 magnetization 
 augmentation part        8.4156329 magnetization 

 Broyden mixing:
  rms(total) = 0.54747E+02    rms(broyden)= 0.54747E+02
  rms(prec ) = 0.56470E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1936
  0.5750  0.5750  0.4895  0.4895  0.3732  0.3732  0.2577  0.2577  0.2169  0.2169
  0.2183  0.2183  0.1456  0.1573  0.1573  0.1164  0.1164  0.0976  0.0976  0.0588
  0.0486  0.0708  0.0044  0.0064  0.0199  0.0458  0.0142  0.0033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    261044.97281671
  -Hartree energ DENC   =   -268073.35741316
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.50137241
  PAW double counting   =      8824.77352918    -8437.29271005
  entropy T*S    EENTRO =        -0.00817978
  eigenvalues    EBANDS =     -2705.58468538
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -194.73701122 eV

  energy without entropy =     -194.72883144  energy(sigma->0) =     -194.73292133


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




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


    POTLOK:  cpu time    0.0968: real time    0.0970
    SETDIJ:  cpu time    0.2163: real time    0.2166
     EDDAV:  cpu time   30.6715: real time   30.7340
       DOS:  cpu time    0.0016: real time    0.0016
    CHARGE:  cpu time    0.6838: real time    0.6849
    MIXING:  cpu time    0.0091: real time    0.0091
    --------------------------------------------
      LOOP:  cpu time   31.6790: real time   31.7432

 eigenvalue-minimisations  : 10288
 total energy-change (2. order) : 0.5842588E+02  (-0.2892918E+03)
 number of electron     144.0000331 magnetization 
 augmentation part        2.4671530 magnetization 

 Broyden mixing:
  rms(total) = 0.31971E+02    rms(broyden)= 0.31971E+02
  rms(prec ) = 0.33114E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1911
  0.5715  0.5715  0.4919  0.4919  0.3620  0.3620  0.2599  0.2599  0.2160  0.2160
  0.2197  0.2197  0.1574  0.1574  0.1469  0.1469  0.1164  0.1164  0.0977  0.0977
  0.0709  0.0588  0.0486  0.0044  0.0064  0.0199  0.0142  0.0377  0.0033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    261044.97281671
  -Hartree energ DENC   =   -268427.21232497
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.61043909
  PAW double counting   =      8747.20176043    -8359.80103548
  entropy T*S    EENTRO =        -0.00721166
  eigenvalues    EBANDS =     -2293.11570422
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.31113462 eV

  energy without entropy =     -136.30392295  energy(sigma->0) =     -136.30752879


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




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


    POTLOK:  cpu time    0.0942: real time    0.0944
    SETDIJ:  cpu time    0.2186: real time    0.2189
     EDDAV:  cpu time   35.7341: real time   35.8082
       DOS:  cpu time    0.0017: real time    0.0017
    CHARGE:  cpu time    0.6843: real time    0.6857
    MIXING:  cpu time    0.0095: real time    0.0095
    --------------------------------------------
      LOOP:  cpu time   36.7424: real time   36.8184

 eigenvalue-minimisations  : 12384
 total energy-change (2. order) :-0.2323247E+03  (-0.1352402E+04)
 number of electron     144.0003017 magnetization 
 augmentation part        4.6665190 magnetization 

 Broyden mixing:
  rms(total) = 0.54223E+02    rms(broyden)= 0.54223E+02
  rms(prec ) = 0.54928E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2009
  0.5833  0.5833  0.5423  0.5423  0.3604  0.3604  0.2621  0.2621  0.2493  0.2493
  0.1457  0.2034  0.2034  0.1958  0.1958  0.1566  0.1566  0.0978  0.0978  0.1164
  0.1164  0.1189  0.0709  0.0486  0.0588  0.0044  0.0064  0.0199  0.0142  0.0033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    261044.97281671
  -Hartree energ DENC   =   -269629.64828669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.49409031
  PAW double counting   =      8859.50446675    -8472.24397145
  entropy T*S    EENTRO =        -0.00987040
  eigenvalues    EBANDS =     -1322.97789974
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -368.63583146 eV

  energy without entropy =     -368.62596107  energy(sigma->0) =     -368.63089626


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




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


    POTLOK:  cpu time    0.0968: real time    0.0970
    SETDIJ:  cpu time    0.2149: real time    0.2183
     EDDAV:  cpu time   34.6965: real time   34.7725
       DOS:  cpu time    0.0027: real time    0.0027
    CHARGE:  cpu time    1.3481: real time    1.3511
    MIXING:  cpu time    0.0161: real time    0.0162
    --------------------------------------------
      LOOP:  cpu time   36.3751: real time   36.4577

 eigenvalue-minimisations  : 11712
 total energy-change (2. order) :-0.9425128E+03  (-0.1672530E+04)
 number of electron     144.0033517 magnetization 
 augmentation part       15.6811273 magnetization 

 Broyden mixing:
  rms(total) = 0.43601E+02    rms(broyden)= 0.43601E+02
  rms(prec ) = 0.49251E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1941
  0.5695  0.5695  0.4789  0.4789  0.3975  0.3975  0.2609  0.2609  0.2579  0.2579
  0.1456  0.1882  0.1882  0.1657  0.1657  0.1552  0.1552  0.1263  0.1419  0.1164
  0.1164  0.0979  0.0979  0.0486  0.0588  0.0044  0.0064  0.0709  0.0199  0.0142
  0.0033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    261044.97281671
  -Hartree energ DENC   =   -268966.43121303
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.51239158
  PAW double counting   =      8852.50490142    -8465.42149684
  entropy T*S    EENTRO =        -0.00847311
  eigenvalues    EBANDS =     -2928.51381950
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1311.14867225 eV

  energy without entropy =    -1311.14019915  energy(sigma->0) =    -1311.14443570


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




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


    POTLOK:  cpu time    0.1229: real time    0.1260
    SETDIJ:  cpu time    0.2405: real time    0.2428
     EDDAV:  cpu time   28.8308: real time   28.8897
       DOS:  cpu time    0.0018: real time    0.0018
    CHARGE:  cpu time    0.6720: real time    0.6735
    MIXING:  cpu time    0.0099: real time    0.0099
    --------------------------------------------
      LOOP:  cpu time   29.8780: real time   29.9437

 eigenvalue-minimisations  :  9064
 total energy-change (2. order) : 0.1117690E+03  (-0.1717029E+03)
 number of electron     144.0014989 magnetization 
 augmentation part       16.6562809 magnetization 

 Broyden mixing:
  rms(total) = 0.67273E+02    rms(broyden)= 0.67273E+02
  rms(prec ) = 0.70907E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1916
  0.5923  0.5923  0.5089  0.5089  0.3800  0.3800  0.2589  0.2589  0.2596  0.2596
  0.1457  0.1655  0.1655  0.1802  0.1802  0.1553  0.1553  0.1592  0.1164  0.1164
  0.0979  0.0979  0.0709  0.0588  0.0486  0.0044  0.0064  0.0857  0.0857  0.0199
  0.0142  0.0033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    261044.97281671
  -Hartree energ DENC   =   -268579.28176290
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.67133071
  PAW double counting   =      8852.61494912    -8465.60112927
  entropy T*S    EENTRO =        -0.00953268
  eigenvalues    EBANDS =     -3203.66468009
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1199.37966615 eV

  energy without entropy =    -1199.37013347  energy(sigma->0) =    -1199.37489981


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




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


    POTLOK:  cpu time    0.0985: real time    0.0987
    SETDIJ:  cpu time    0.2157: real time    0.2186
     EDDAV:  cpu time   28.8926: real time   28.9557
       DOS:  cpu time    0.0018: real time    0.0017
    CHARGE:  cpu time    0.6852: real time    0.6866
    MIXING:  cpu time    0.0115: real time    0.0115
    --------------------------------------------
      LOOP:  cpu time   29.9054: real time   29.9730

 eigenvalue-minimisations  :  9560
 total energy-change (2. order) :-0.4423893E+03  (-0.1953944E+02)
 number of electron     144.0002033 magnetization 
 augmentation part       16.6620427 magnetization 

 Broyden mixing:
  rms(total) = 0.20055E+03    rms(broyden)= 0.20055E+03
  rms(prec ) = 0.20204E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1967
  0.6554  0.6554  0.5759  0.5759  0.3731  0.3731  0.2664  0.2664  0.2721  0.2721
  0.2124  0.2124  0.2105  0.2105  0.1457  0.1572  0.1572  0.1164  0.1164  0.0978
  0.0978  0.0709  0.0856  0.0856  0.0044  0.0064  0.0588  0.0486  0.0199  0.0280
  0.0142  0.0033  0.0466

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    261044.97281671
  -Hartree energ DENC   =   -268605.60236909
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.61687069
  PAW double counting   =      8763.98196307    -8377.02762889
  entropy T*S    EENTRO =        -0.00900894
  eigenvalues    EBANDS =     -3619.72882759
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1641.76892175 eV

  energy without entropy =    -1641.75991281  energy(sigma->0) =    -1641.76441728


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




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


    POTLOK:  cpu time    0.1049: real time    0.1051
    SETDIJ:  cpu time    0.2181: real time    0.2184
     EDDAV:  cpu time   32.8232: real time   32.8958
       DOS:  cpu time    0.0016: real time    0.0015
    CHARGE:  cpu time    0.7333: real time    0.7348
    MIXING:  cpu time    0.0105: real time    0.0105
    --------------------------------------------
      LOOP:  cpu time   33.8914: real time   33.9660

 eigenvalue-minimisations  : 11200
 total energy-change (2. order) : 0.1733048E+04  (-0.7858836E+03)
 number of electron     144.4359615 magnetization 
 augmentation part        4.6492911 magnetization 

 Broyden mixing:
  rms(total) = 0.51591E+02    rms(broyden)= 0.51591E+02
  rms(prec ) = 0.51866E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1944
  0.5560  0.5560  0.5537  0.5537  0.3518  0.3355  0.3355  0.3287  0.3287  0.2648
  0.2648  0.1457  0.2079  0.2079  0.1940  0.1940  0.1578  0.1578  0.1164  0.1164
  0.0978  0.0978  0.1039  0.1039  0.0709  0.0588  0.0486  0.0044  0.0064  0.0199
  0.0230  0.0142  0.0033  0.0315

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    261044.97281671
  -Hartree energ DENC   =   -268240.53105848
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.07404833
  PAW double counting   =      8757.63344531    -8370.66056257
  entropy T*S    EENTRO =        -0.00954530
  eigenvalues    EBANDS =     -2251.31307780
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        91.27897320 eV

  energy without entropy =       91.28851850  energy(sigma->0) =       91.28374585


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




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


    POTLOK:  cpu time    0.1097: real time    0.1099
    SETDIJ:  cpu time    0.2169: real time    0.2172
     EDDAV:  cpu time   29.3627: real time   29.4287
       DOS:  cpu time    0.0023: real time    0.0023
    CHARGE:  cpu time    0.6847: real time    0.6863
    MIXING:  cpu time    0.0115: real time    0.0115
    --------------------------------------------
      LOOP:  cpu time   30.3878: real time   30.4559

 eigenvalue-minimisations  :  9800
 total energy-change (2. order) :-0.2208177E+03  (-0.1683406E+03)
 number of electron     144.7120071 magnetization 
 augmentation part       -0.8976022 magnetization 

 Broyden mixing:
  rms(total) = 0.16475E+02    rms(broyden)= 0.16475E+02
  rms(prec ) = 0.16717E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2211
  0.8897  0.8897  0.6927  0.5719  0.5719  0.3056  0.3056  0.2677  0.2677  0.3481
  0.1457  0.2501  0.2501  0.2064  0.2064  0.2256  0.1583  0.1583  0.0709  0.0978
  0.0978  0.1164  0.1164  0.1184  0.1006  0.1006  0.0486  0.0588  0.0044  0.0064
  0.0199  0.0235  0.0142  0.0299  0.0033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    261044.97281671
  -Hartree energ DENC   =   -268214.47326172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.26200433
  PAW double counting   =      8790.93048512    -8404.02329578
  entropy T*S    EENTRO =        -0.00899414
  eigenvalues    EBANDS =     -2498.93552085
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -129.53877133 eV

  energy without entropy =     -129.52977719  energy(sigma->0) =     -129.53427426


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




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


    POTLOK:  cpu time    0.1016: real time    0.1019
    SETDIJ:  cpu time    0.2224: real time    0.2245
     EDDAV:  cpu time   31.3110: real time   31.3819
       DOS:  cpu time    0.0017: real time    0.0017
    CHARGE:  cpu time    0.6891: real time    0.6905
    MIXING:  cpu time    0.0117: real time    0.0118
    --------------------------------------------
      LOOP:  cpu time   32.3375: real time   32.4122

 eigenvalue-minimisations  : 10520
 total energy-change (2. order) :-0.7372443E+03  (-0.4793742E+03)
 number of electron     143.7239429 magnetization 
 augmentation part        9.7427182 magnetization 

 Broyden mixing:
  rms(total) = 0.40410E+02    rms(broyden)= 0.40410E+02
  rms(prec ) = 0.43782E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2168
  0.8907  0.8907  0.7363  0.5721  0.5721  0.3211  0.3056  0.3056  0.2678  0.2678
  0.2542  0.2542  0.2377  0.2068  0.2068  0.1457  0.1584  0.1584  0.1164  0.1164
  0.0978  0.0978  0.0709  0.1165  0.1006  0.1006  0.0588  0.0486  0.0044  0.0064
  0.0235  0.0142  0.0199  0.0313  0.0255  0.0033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    261044.97281671
  -Hartree energ DENC   =   -268659.94235211
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -24.18182573
  PAW double counting   =      8926.70886771    -8540.49650974
  entropy T*S    EENTRO =        -0.00764205
  eigenvalues    EBANDS =     -2790.09743060
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -866.78307214 eV

  energy without entropy =     -866.77543009  energy(sigma->0) =     -866.77925112


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




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


    POTLOK:  cpu time    0.0949: real time    0.0950
    SETDIJ:  cpu time    0.2217: real time    0.2221
     EDDAV:  cpu time   29.8204: real time   29.8875
       DOS:  cpu time    0.0016: real time    0.0016
    CHARGE:  cpu time    0.6629: real time    0.6643
    MIXING:  cpu time    0.0114: real time    0.0115
    --------------------------------------------
      LOOP:  cpu time   30.8130: real time   30.8820

 eigenvalue-minimisations  :  9984
 total energy-change (2. order) :-0.1959195E+04  (-0.1958701E+04)
 number of electron     147.3118868 magnetization 
 augmentation part        9.6469699 magnetization 

 Broyden mixing:
  rms(total) = 0.11332E+03    rms(broyden)= 0.11332E+03
  rms(prec ) = 0.11478E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2203
  0.9215  0.9215  0.8343  0.5740  0.5740  0.3101  0.3101  0.2679  0.2679  0.2918
  0.2918  0.2731  0.2731  0.1457  0.2009  0.2009  0.1586  0.1586  0.0978  0.0978
  0.1164  0.1164  0.1268  0.1268  0.0709  0.0998  0.0998  0.0588  0.0486  0.0044
  0.0064  0.0199  0.0235  0.0153  0.0142  0.0297  0.0033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    261044.97281671
  -Hartree energ DENC   =   -268762.91212195
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -25.88239762
  PAW double counting   =      8964.31564603    -8578.12977817
  entropy T*S    EENTRO =        -0.01274371
  eigenvalues    EBANDS =     -4644.59066099
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2825.97823603 eV

  energy without entropy =    -2825.96549233  energy(sigma->0) =    -2825.97186418


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




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


    POTLOK:  cpu time    0.1001: real time    0.1003
    SETDIJ:  cpu time    0.2208: real time    0.2212
     EDDAV:  cpu time   31.7529: real time   31.8236
       DOS:  cpu time    0.0015: real time    0.0015
    CHARGE:  cpu time    0.6727: real time    0.6740
    MIXING:  cpu time    0.0130: real time    0.0130
    --------------------------------------------
      LOOP:  cpu time   32.7610: real time   32.8338

 eigenvalue-minimisations  : 10888
 total energy-change (2. order) : 0.2090623E+04  (-0.1909440E+03)
 number of electron     152.2941984 magnetization 
 augmentation part        5.1663053 magnetization 

 Broyden mixing:
  rms(total) = 0.34495E+02    rms(broyden)= 0.34495E+02
  rms(prec ) = 0.36689E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2220
  1.0622  0.9058  0.9058  0.5743  0.5743  0.3115  0.3115  0.2679  0.2679  0.2702
  0.2702  0.2530  0.2530  0.1457  0.1937  0.1937  0.1589  0.1589  0.1544  0.1544
  0.0978  0.0978  0.1164  0.1164  0.1265  0.0709  0.0994  0.0994  0.0486  0.0588
  0.0044  0.0064  0.0199  0.0235  0.0155  0.0142  0.0298  0.0033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    261044.97281671
  -Hartree energ DENC   =   -268487.71951036
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -19.24606131
  PAW double counting   =      9033.40859691    -8647.36622437
  entropy T*S    EENTRO =        -0.01170628
  eigenvalues    EBANDS =     -2835.65369493
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -735.35477997 eV

  energy without entropy =     -735.34307369  energy(sigma->0) =     -735.34892683


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




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


    POTLOK:  cpu time    0.1012: real time    0.1014
    SETDIJ:  cpu time    0.2219: real time    0.2222
     EDDAV:  cpu time   30.0216: real time   30.0835
       DOS:  cpu time    0.0017: real time    0.0017
    CHARGE:  cpu time    0.6136: real time    0.6147
    MIXING:  cpu time    0.0116: real time    0.0116
    --------------------------------------------
      LOOP:  cpu time   30.9716: real time   31.0352

 eigenvalue-minimisations  : 10168
 total energy-change (2. order) :-0.3034713E+05  (-0.2993440E+05)
 number of electron     155.0275684 magnetization 
 augmentation part        6.0082248 magnetization 

 Broyden mixing:
  rms(total) = 0.39436E+02    rms(broyden)= 0.39436E+02
  rms(prec ) = 0.41647E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2191
  0.9955  0.9101  0.9101  0.5736  0.5736  0.3120  0.3120  0.2678  0.2678  0.2832
  0.2832  0.1457  0.2375  0.2375  0.1952  0.1952  0.1978  0.1978  0.1585  0.1585
  0.1164  0.1164  0.1268  0.0978  0.0978  0.0996  0.0996  0.0709  0.0588  0.0486
  0.0838  0.0044  0.0064  0.0199  0.0298  0.0235  0.0156  0.0142  0.0033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    261044.97281671
  -Hartree energ DENC   =   -268719.21691157
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -8.86082271
  PAW double counting   =      9097.93620538    -8711.95520170
  entropy T*S    EENTRO =        -0.00762230
  eigenvalues    EBANDS =    -32961.61423216
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =    -31082.48476469 eV

  energy without entropy =   -31082.47714239  energy(sigma->0) =   -31082.48095354


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




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


    POTLOK:  cpu time    0.0948: real time    0.0951
    SETDIJ:  cpu time    0.2193: real time    0.2196
     EDDAV:  cpu time   30.9322: real time   30.9978
       DOS:  cpu time    0.0017: real time    0.0017
    CHARGE:  cpu time    0.7154: real time    0.7170
    MIXING:  cpu time    0.0128: real time    0.0129
    --------------------------------------------
      LOOP:  cpu time   31.9763: real time   32.0440

 eigenvalue-minimisations  : 10472
 total energy-change (2. order) : 0.2483845E+05  (-0.4687638E+04)
 number of electron     155.7890037 magnetization 
 augmentation part        2.7610242 magnetization 

 Broyden mixing:
  rms(total) = 0.41447E+02    rms(broyden)= 0.41447E+02
  rms(prec ) = 0.42563E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2178
  0.9767  0.9219  0.9219  0.5739  0.5739  0.3131  0.3131  0.2678  0.2678  0.2706
  0.2706  0.2640  0.2640  0.1457  0.1354  0.1899  0.1899  0.1729  0.1729  0.1579
  0.1579  0.0709  0.0978  0.0978  0.1478  0.1164  0.1164  0.1188  0.0999  0.0999
  0.0486  0.0588  0.0044  0.0064  0.0199  0.0298  0.0235  0.0156  0.0142  0.0033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    261044.97281671
  -Hartree energ DENC   =   -268641.24702998
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -3.05573993
  PAW double counting   =      9132.48309849    -8746.52570239
  entropy T*S    EENTRO =        -0.01292358
  eigenvalues    EBANDS =     -8206.90624029
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -6244.03071731 eV

  energy without entropy =    -6244.01779373  energy(sigma->0) =    -6244.02425552


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




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


    POTLOK:  cpu time    0.1085: real time    0.1087
    SETDIJ:  cpu time    0.2212: real time    0.2215
     EDDAV:  cpu time   29.7095: real time   29.7717
       DOS:  cpu time    0.0016: real time    0.0016
    CHARGE:  cpu time    1.3583: real time    1.3604
    MIXING:  cpu time    0.0233: real time    0.0233
    --------------------------------------------
      LOOP:  cpu time   31.4224: real time   31.4873

 eigenvalue-minimisations  :  9912
 total energy-change (2. order) :-0.8297153E+04  (-0.1086060E+05)
 number of electron     153.5886388 magnetization 
 augmentation part        5.3521769 magnetization 

 Broyden mixing:
  rms(total) = 0.45958E+02    rms(broyden)= 0.45958E+02
  rms(prec ) = 0.47322E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2184
  1.2717  0.8763  0.8763  0.5732  0.5732  0.3116  0.3116  0.2678  0.2678  0.2894
  0.2894  0.2390  0.2390  0.1457  0.1612  0.1906  0.1906  0.1586  0.1586  0.0709
  0.1419  0.1419  0.0978  0.0978  0.1164  0.1164  0.1292  0.1138  0.1138  0.0999
  0.0999  0.0588  0.0486  0.0044  0.0064  0.0199  0.0235  0.0156  0.0142  0.0298
  0.0033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    261044.97281671
  -Hartree energ DENC   =   -268646.52277922
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -1.34590319
  PAW double counting   =      9139.46151299    -8753.49053917
  entropy T*S    EENTRO =        -0.01197882
  eigenvalues    EBANDS =    -16500.50741170
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =    -14541.18327874 eV

  energy without entropy =   -14541.17129992  energy(sigma->0) =   -14541.17728933


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




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


    POTLOK:  cpu time    0.1401: real time    0.1403
    SETDIJ:  cpu time    0.2340: real time    0.2343
     EDDAV:  cpu time   31.0610: real time   31.1339
       DOS:  cpu time    0.0017: real time    0.0017
    CHARGE:  cpu time    0.6720: real time    0.6735
    MIXING:  cpu time    0.0132: real time    0.0133
    --------------------------------------------
      LOOP:  cpu time   32.1221: real time   32.1969

 eigenvalue-minimisations  : 10080
 total energy-change (2. order) :-0.7881824E+04  (-0.4140768E+04)
 number of electron     150.5952154 magnetization 
 augmentation part        3.3877923 magnetization 

 Broyden mixing:
  rms(total) = 0.51719E+02    rms(broyden)= 0.51719E+02
  rms(prec ) = 0.52417E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2136
  1.2798  0.8780  0.8780  0.5732  0.5732  0.3117  0.3117  0.2678  0.2678  0.2881
  0.2881  0.2375  0.2375  0.1457  0.1632  0.1907  0.1907  0.1585  0.1585  0.1513
  0.1513  0.0978  0.0978  0.1299  0.1164  0.1164  0.0709  0.1043  0.1043  0.0965
  0.0965  0.0588  0.0486  0.0044  0.0064  0.0199  0.0235  0.0156  0.0142  0.0298
  0.0111  0.0033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    261044.97281671
  -Hartree energ DENC   =   -268440.90070858
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        -6.10614198
  PAW double counting   =      9121.97190965    -8735.89623513
  entropy T*S    EENTRO =        -0.00562072
  eigenvalues    EBANDS =    -24583.30433438
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =    -22423.00731076 eV

  energy without entropy =   -22423.00169004  energy(sigma->0) =   -22423.00450040


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




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


    POTLOK:  cpu time    0.1007: real time    0.1009
    SETDIJ:  cpu time    0.2217: real time    0.2236
     EDDAV:  cpu time   27.8534: real time   27.9147
       DOS:  cpu time    0.0017: real time    0.0017
    CHARGE:  cpu time    0.6888: real time    0.6903
    MIXING:  cpu time    0.0132: real time    0.0132
    --------------------------------------------
      LOOP:  cpu time   28.8794: real time   28.9443

 eigenvalue-minimisations  :  9280
 total energy-change (2. order) :-0.3322147E+05  (-0.4981691E+04)
 number of electron     145.1080814 magnetization 
 augmentation part        5.3002551 magnetization 

 Broyden mixing:
  rms(total) = 0.57861E+02    rms(broyden)= 0.57861E+02
  rms(prec ) = 0.58586E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2142
  1.0784  0.9760  0.9760  0.5739  0.5739  0.3132  0.3132  0.2678  0.2678  0.3054
  0.2831  0.2831  0.2283  0.2283  0.1983  0.1983  0.1983  0.1457  0.1585  0.1585
  0.1383  0.1383  0.1164  0.1164  0.0978  0.0978  0.0709  0.0997  0.0997  0.0949
  0.0949  0.0588  0.0044  0.0064  0.0486  0.0235  0.0156  0.0142  0.0199  0.0474
  0.0474  0.0298  0.0033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    261044.97281671
  -Hartree energ DENC   =   -268433.26927797
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -12.45759805
  PAW double counting   =      9128.07478102    -8741.99558250
  entropy T*S    EENTRO =        -0.00312425
  eigenvalues    EBANDS =    -57806.05807304
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =    -55644.47505440 eV

  energy without entropy =   -55644.47193016  energy(sigma->0) =   -55644.47349228


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




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


    POTLOK:  cpu time    0.1021: real time    0.1022
    SETDIJ:  cpu time    0.2231: real time    0.2234
     EDDAV:  cpu time   29.6990: real time   29.7658
       DOS:  cpu time    0.0016: real time    0.0016
    CHARGE:  cpu time    0.6643: real time    0.6657
    MIXING:  cpu time    0.0133: real time    0.0133
    --------------------------------------------
      LOOP:  cpu time   30.7033: real time   30.7721

 eigenvalue-minimisations  :  9840
 total energy-change (2. order) :-0.1227474E+06  (-0.2234549E+05)
 number of electron     141.7636923 magnetization 
 augmentation part        8.1587295 magnetization 

 Broyden mixing:
  rms(total) = 0.74426E+02    rms(broyden)= 0.74426E+02
  rms(prec ) = 0.75008E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2136
  1.1948  0.9565  0.9565  0.5737  0.5737  0.3127  0.3127  0.2677  0.2677  0.2898
  0.2898  0.2773  0.2064  0.2282  0.2282  0.1987  0.1987  0.1457  0.1584  0.1584
  0.1597  0.1164  0.1164  0.1246  0.0978  0.0978  0.1026  0.1026  0.0709  0.1001
  0.1001  0.0588  0.0486  0.0780  0.0780  0.0044  0.0064  0.0199  0.0235  0.0156
  0.0142  0.0033  0.0334  0.0298

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    261044.97281671
  -Hartree energ DENC   =   -267939.67765245
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -23.62040503
  PAW double counting   =      9047.88104543    -8661.69728841
  entropy T*S    EENTRO =        -0.00216185
  eigenvalues    EBANDS =   -181036.01128992
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =   -178391.89393187 eV

  energy without entropy =  -178391.89177002  energy(sigma->0) =  -178391.89285094


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




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


    POTLOK:  cpu time    0.0924: real time    0.0926
    SETDIJ:  cpu time    0.2201: real time    0.2205
     EDDAV:  cpu time   28.6073: real time   28.6703
       DOS:  cpu time    0.0017: real time    0.0016
    CHARGE:  cpu time    0.6708: real time    0.6720
    MIXING:  cpu time    0.0133: real time    0.0133
    --------------------------------------------
      LOOP:  cpu time   29.6056: real time   29.6703

 eigenvalue-minimisations  :  9424
 total energy-change (2. order) : 0.2119557E+05  (-0.6949202E+04)
 number of electron     134.0603327 magnetization 
 augmentation part       11.7989892 magnetization 

 Broyden mixing:
  rms(total) = 0.85372E+02    rms(broyden)= 0.85371E+02
  rms(prec ) = 0.86038E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2093
  1.1007  0.9627  0.9627  0.5729  0.5729  0.3126  0.3126  0.2676  0.2676  0.2368
  0.2892  0.2892  0.2911  0.2350  0.2350  0.1457  0.1993  0.1993  0.1584  0.1584
  0.1094  0.1094  0.1557  0.1258  0.1164  0.1164  0.0978  0.0978  0.0709  0.1001
  0.1001  0.0588  0.0806  0.0806  0.0486  0.0044  0.0064  0.0235  0.0156  0.0142
  0.0199  0.0033  0.0325  0.0325  0.0298

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    261044.97281671
  -Hartree energ DENC   =   -267820.11833952
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -29.28868135
  PAW double counting   =      9035.85926101    -8649.60437086
  entropy T*S    EENTRO =        -0.00105020
  eigenvalues    EBANDS =   -159954.40022691
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =   -157196.31958744 eV

  energy without entropy =  -157196.31853725  energy(sigma->0) =  -157196.31906234


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




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


    POTLOK:  cpu time    0.0914: real time    0.0916
    SETDIJ:  cpu time    0.2203: real time    0.2206
     EDDAV:  cpu time   28.1651: real time   28.2213
       DOS:  cpu time    0.0071: real time    0.0071
    CHARGE:  cpu time    0.8602: real time    0.8614
    MIXING:  cpu time    0.0152: real time    0.0153
    --------------------------------------------
      LOOP:  cpu time   29.3592: real time   29.4172

 eigenvalue-minimisations  :  9328
 total energy-change (2. order) :-0.1401217E+06  (-0.1780706E+05)
 number of electron     130.1768945 magnetization 
 augmentation part       14.6296949 magnetization 

 Broyden mixing:
  rms(total) = 0.89275E+02    rms(broyden)= 0.89275E+02
  rms(prec ) = 0.89866E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2050
  1.1017  0.9621  0.9621  0.5729  0.5729  0.3126  0.3126  0.2676  0.2676  0.2893
  0.2893  0.2904  0.2365  0.2348  0.2348  0.1993  0.1993  0.1457  0.1584  0.1584
  0.1558  0.1095  0.1095  0.1256  0.1164  0.1164  0.0978  0.0978  0.0709  0.1001
  0.1001  0.0810  0.0810  0.0588  0.0486  0.0199  0.0339  0.0339  0.0298  0.0044
  0.0235  0.0064  0.0156  0.0142  0.0033  0.0060

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    261044.97281671
  -Hartree energ DENC   =   -267385.47158429
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -41.17250782
  PAW double counting   =      9016.93205211    -8630.51603743
  entropy T*S    EENTRO =        -0.00275671
  eigenvalues    EBANDS =   -300498.97260450
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =   -297317.96961827 eV

  energy without entropy =  -297317.96686156  energy(sigma->0) =  -297317.96823991


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




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


    POTLOK:  cpu time    0.0901: real time    0.0902
    SETDIJ:  cpu time    0.2225: real time    0.2227
     EDDAV:  cpu time   28.9070: real time   28.9625
       DOS:  cpu time    0.0016: real time    0.0016
    CHARGE:  cpu time    0.6353: real time    0.6365
    MIXING:  cpu time    0.0135: real time    0.0135
    --------------------------------------------
      LOOP:  cpu time   29.8700: real time   29.9270

 eigenvalue-minimisations  :  9584
 total energy-change (2. order) : 0.4024123E+05  (-0.1068298E+05)
 number of electron     125.7835509 magnetization 
 augmentation part       16.7950995 magnetization 

 Broyden mixing:
  rms(total) = 0.98221E+02    rms(broyden)= 0.98221E+02
  rms(prec ) = 0.98838E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2034
  1.0212  0.9600  0.9600  0.5731  0.5731  0.3120  0.3120  0.3138  0.2676  0.2676
  0.2498  0.2838  0.2838  0.2299  0.2299  0.1457  0.1998  0.1998  0.1584  0.1584
  0.0709  0.0872  0.0872  0.1070  0.1070  0.0978  0.0978  0.1433  0.1164  0.1164
  0.1223  0.1223  0.1000  0.1000  0.0044  0.0064  0.0588  0.0486  0.0235  0.0156
  0.0142  0.0199  0.0623  0.0623  0.0033  0.0298  0.0332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    261044.97281671
  -Hartree energ DENC   =   -267436.21388892
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -46.98946309
  PAW double counting   =      9012.17022087    -8625.80727672
  entropy T*S    EENTRO =        -0.00070866
  eigenvalues    EBANDS =   -260201.12884421
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =   -257076.73614035 eV

  energy without entropy =  -257076.73543170  energy(sigma->0) =  -257076.73578603


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




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


    POTLOK:  cpu time    0.0902: real time    0.0904
    SETDIJ:  cpu time    0.2199: real time    0.2201
     EDDAV:  cpu time   28.7886: real time   28.8482
       DOS:  cpu time    0.0018: real time    0.0018
    CHARGE:  cpu time    0.6617: real time    0.6629
    MIXING:  cpu time    0.0154: real time    0.0154
    --------------------------------------------
      LOOP:  cpu time   29.7775: real time   29.8388

 eigenvalue-minimisations  :  9552
 total energy-change (2. order) :-0.2295379E+06  (-0.1749487E+05)
 number of electron     124.3589588 magnetization 
 augmentation part       19.8253647 magnetization 

 Broyden mixing:
  rms(total) = 0.10827E+03    rms(broyden)= 0.10827E+03
  rms(prec ) = 0.10891E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2009
  1.1106  0.9449  0.9449  0.5731  0.5731  0.3120  0.3120  0.2676  0.2676  0.2520
  0.2862  0.2862  0.2914  0.2333  0.2333  0.1457  0.1997  0.1997  0.1584  0.1584
  0.1149  0.1149  0.1522  0.1164  0.1164  0.1241  0.0978  0.0978  0.0709  0.0863
  0.0863  0.1005  0.1005  0.0844  0.0844  0.0588  0.0486  0.0044  0.0064  0.0235
  0.0156  0.0142  0.0199  0.0433  0.0433  0.0033  0.0327  0.0298

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    261044.97281671
  -Hartree energ DENC   =   -267496.15811240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -53.42727397
  PAW double counting   =      9015.80859840    -8629.48678874
  entropy T*S    EENTRO =        -0.00209566
  eigenvalues    EBANDS =   -489672.62932036
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =   -486614.66117236 eV

  energy without entropy =  -486614.65907669  energy(sigma->0) =  -486614.66012452


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




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


    POTLOK:  cpu time    0.0907: real time    0.0909
    SETDIJ:  cpu time    0.2221: real time    0.2225
     EDDAV:  cpu time   28.7697: real time   28.8338
       DOS:  cpu time    0.0016: real time    0.0016
    CHARGE:  cpu time    0.6941: real time    0.6954
    MIXING:  cpu time    0.0142: real time    0.0143
    --------------------------------------------
      LOOP:  cpu time   29.7924: real time   29.8583

 eigenvalue-minimisations  :  9560
 total energy-change (2. order) : 0.1961799E+06  (-0.1843323E+05)
 number of electron     121.3669144 magnetization 
 augmentation part       21.0196667 magnetization 

 Broyden mixing:
  rms(total) = 0.10407E+03    rms(broyden)= 0.10407E+03
  rms(prec ) = 0.10474E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1974
  1.1314  0.9402  0.9402  0.5730  0.5730  0.3116  0.3116  0.2676  0.2676  0.2513
  0.2961  0.2807  0.2807  0.2333  0.2333  0.1457  0.2000  0.2000  0.1584  0.1584
  0.1136  0.1136  0.1451  0.1255  0.1164  0.1164  0.0978  0.0978  0.0709  0.0815
  0.0815  0.1002  0.1002  0.0873  0.0044  0.0064  0.0486  0.0588  0.0388  0.0388
  0.0235  0.0156  0.0142  0.0199  0.0668  0.0668  0.0033  0.0298  0.0331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    261044.97281671
  -Hartree energ DENC   =   -267579.22480234
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -55.49464265
  PAW double counting   =      9034.45016354    -8648.17019831
  entropy T*S    EENTRO =        -0.00065583
  eigenvalues    EBANDS =   -293407.59411703
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =   -290434.80043224 eV

  energy without entropy =  -290434.79977641  energy(sigma->0) =  -290434.80010432


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




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


    POTLOK:  cpu time    0.0922: real time    0.0923
    SETDIJ:  cpu time    0.2203: real time    0.2208
     EDDAV:  cpu time   30.5740: real time   30.6561
       DOS:  cpu time    0.0050: real time    0.0050
    CHARGE:  cpu time    1.6580: real time    1.6629
    MIXING:  cpu time    0.0325: real time    0.0326
    --------------------------------------------
      LOOP:  cpu time   32.5820: real time   32.6697

 eigenvalue-minimisations  :  9352
 total energy-change (2. order) :-0.2060043E+06  (-0.5481839E+05)
 number of electron     121.7462190 magnetization 
 augmentation part       22.5872050 magnetization 

 Broyden mixing:
  rms(total) = 0.10976E+03    rms(broyden)= 0.10976E+03
  rms(prec ) = 0.11044E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1949
  1.1640  0.9414  0.9414  0.5735  0.5735  0.3115  0.3115  0.2676  0.2676  0.2496
  0.2924  0.2924  0.2943  0.1457  0.2293  0.2293  0.1999  0.1999  0.1584  0.1584
  0.1099  0.1099  0.1472  0.0978  0.0978  0.1248  0.1164  0.1164  0.0709  0.1002
  0.1002  0.0666  0.0666  0.0547  0.0547  0.0815  0.0815  0.0588  0.0044  0.0064
  0.0235  0.0156  0.0142  0.0199  0.0033  0.0486  0.0298  0.0331  0.0394  0.0488

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    261044.97281671
  -Hartree energ DENC   =   -267581.00058147
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -59.80676370
  PAW double counting   =      9037.68148388    -8651.39318799
  entropy T*S    EENTRO =        -0.00095224
  eigenvalues    EBANDS =   -499405.77215864
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =   -496439.05833979 eV

  energy without entropy =  -496439.05738755  energy(sigma->0) =  -496439.05786367


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




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


    POTLOK:  cpu time    0.1396: real time    0.1417
    SETDIJ:  cpu time    0.4855: real time    0.4894
     EDDAV:  cpu time   41.5546: real time   41.6755
       DOS:  cpu time    0.0041: real time    0.0041
    CHARGE:  cpu time    1.7286: real time    1.7334
    MIXING:  cpu time    0.0329: real time    0.0330
    --------------------------------------------
      LOOP:  cpu time   43.9455: real time   44.0772

 eigenvalue-minimisations  :  9776
 total energy-change (2. order) : 0.1412238E+06  (-0.2749001E+05)
 number of electron     119.6285322 magnetization 
 augmentation part       23.1262996 magnetization 

 Broyden mixing:
  rms(total) = 0.11158E+03    rms(broyden)= 0.11158E+03
  rms(prec ) = 0.11231E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1923
  1.1141  0.9498  0.9498  0.5735  0.5735  0.3111  0.3111  0.2692  0.2676  0.2676
  0.3024  0.2874  0.2874  0.2307  0.2307  0.1998  0.1998  0.1457  0.1584  0.1584
  0.1144  0.1144  0.1395  0.1325  0.1164  0.1164  0.0978  0.0978  0.0709  0.0751
  0.0751  0.1002  0.1002  0.0634  0.0634  0.0806  0.0806  0.0044  0.0064  0.0588
  0.0486  0.0235  0.0196  0.0156  0.0142  0.0199  0.0518  0.0518  0.0033  0.0298
  0.0332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    261044.97281671
  -Hartree energ DENC   =   -267463.49440919
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -59.31020527
  PAW double counting   =      9033.66279307    -8647.33442232
  entropy T*S    EENTRO =        -0.00050995
  eigenvalues    EBANDS =   -358299.98599319
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =   -355215.22892648 eV

  energy without entropy =  -355215.22841653  energy(sigma->0) =  -355215.22867150


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




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


    POTLOK:  cpu time    0.1354: real time    0.1379
    SETDIJ:  cpu time    0.4667: real time    0.4711
     EDDAV:  cpu time   41.1749: real time   41.2958
       DOS:  cpu time    0.0053: real time    0.0053
    CHARGE:  cpu time    1.7228: real time    1.7273
    MIXING:  cpu time    0.0347: real time    0.0347
    --------------------------------------------
      LOOP:  cpu time   43.5396: real time   43.6721

 eigenvalue-minimisations  :  9632
 total energy-change (2. order) :-0.1524464E+06  (-0.2225126E+05)
 number of electron     118.6350256 magnetization 
 augmentation part       25.6246247 magnetization 

 Broyden mixing:
  rms(total) = 0.10194E+03    rms(broyden)= 0.10194E+03
  rms(prec ) = 0.10281E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1945
  1.0269  1.0269  0.9994  0.5740  0.5740  0.3136  0.3136  0.3270  0.2731  0.2675
  0.2675  0.2903  0.2903  0.2374  0.2374  0.2025  0.2025  0.1457  0.1584  0.1584
  0.1444  0.1444  0.1164  0.1164  0.1229  0.1078  0.1078  0.0978  0.0978  0.1089
  0.1089  0.0709  0.0812  0.0812  0.0998  0.0998  0.0588  0.0486  0.0568  0.0568
  0.0598  0.0598  0.0044  0.0064  0.0295  0.0199  0.0235  0.0156  0.0142  0.0033
  0.0298  0.0332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    261044.97281671
  -Hartree energ DENC   =   -267537.68631375
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -62.22332267
  PAW double counting   =      9000.93006017    -8614.51030993
  entropy T*S    EENTRO =        -0.00167220
  eigenvalues    EBANDS =   -510669.33646287
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =   -507661.59420088 eV

  energy without entropy =  -507661.59252868  energy(sigma->0) =  -507661.59336478


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




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


    POTLOK:  cpu time    0.1348: real time    0.1352
    SETDIJ:  cpu time    0.4701: real time    0.4714
     EDDAV:  cpu time   39.5996: real time   39.7197
       DOS:  cpu time    0.0052: real time    0.0053
    CHARGE:  cpu time    1.5706: real time    1.5751
    MIXING:  cpu time    0.0342: real time    0.0344
    --------------------------------------------
      LOOP:  cpu time   41.8146: real time   41.9410

 eigenvalue-minimisations  :  9200
 total energy-change (2. order) : 0.1186341E+06  (-0.9991610E+04)
 number of electron     116.9670515 magnetization 
 augmentation part       24.6562961 magnetization 

 Broyden mixing:
  rms(total) = 0.89848E+02    rms(broyden)= 0.89848E+02
  rms(prec ) = 0.90684E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1940
  1.0949  1.0949  0.8126  0.5737  0.5737  0.3164  0.3164  0.3300  0.2828  0.2675
  0.2675  0.2753  0.2753  0.2266  0.2266  0.2048  0.2048  0.1457  0.1583  0.1583
  0.1696  0.1383  0.1383  0.1489  0.1489  0.1250  0.1164  0.1164  0.1071  0.1071
  0.0978  0.0978  0.0853  0.0853  0.0709  0.0995  0.0995  0.0588  0.0486  0.0588
  0.0588  0.0594  0.0594  0.0044  0.0064  0.0305  0.0199  0.0235  0.0156  0.0142
  0.0033  0.0298  0.0332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    261044.97281671
  -Hartree energ DENC   =   -267470.52226217
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -63.69188212
  PAW double counting   =      9037.79020887    -8651.34030044
  entropy T*S    EENTRO =        -0.00097449
  eigenvalues    EBANDS =   -392100.93117835
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =   -389027.46256832 eV

  energy without entropy =  -389027.46159384  energy(sigma->0) =  -389027.46208108


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




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


    POTLOK:  cpu time    0.1334: real time    0.1351
    SETDIJ:  cpu time    0.4626: real time    0.4658
     EDDAV:  cpu time   41.0552: real time   41.1767
       DOS:  cpu time    0.0031: real time    0.0031
    CHARGE:  cpu time    1.6430: real time    1.6476
    MIXING:  cpu time    0.0343: real time    0.0344
    --------------------------------------------
      LOOP:  cpu time   43.3316: real time   43.4629

 eigenvalue-minimisations  :  9640
 total energy-change (2. order) :-0.1397687E+07  (-0.8233338E+05)
 number of electron     118.0387361 magnetization 
 augmentation part       22.6007367 magnetization 

 Broyden mixing:
  rms(total) = 0.11723E+03    rms(broyden)= 0.11723E+03
  rms(prec ) = 0.11788E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1914
  1.0861  1.0861  0.6010  0.5738  0.5738  0.2889  0.3141  0.3141  0.3192  0.2675
  0.2675  0.2945  0.2945  0.2706  0.2471  0.2471  0.2064  0.2064  0.1457  0.1584
  0.1584  0.1521  0.1521  0.1084  0.1084  0.1075  0.1075  0.1223  0.1223  0.1164
  0.1164  0.1225  0.0978  0.0978  0.0858  0.0709  0.0996  0.0996  0.0588  0.0486
  0.0044  0.0064  0.0587  0.0587  0.0595  0.0595  0.0199  0.0306  0.0235  0.0156
  0.0142  0.0033  0.0298  0.0332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    261044.97281671
  -Hartree energ DENC   =   -267070.69700604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -65.68694832
  PAW double counting   =      8904.59800104    -8517.56335783
  entropy T*S    EENTRO =        -0.00032823
  eigenvalues    EBANDS =  -1790186.82752600
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =  -1786714.94334501 eV

  energy without entropy = -1786714.94301677  energy(sigma->0) = -1786714.94318089


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




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


    POTLOK:  cpu time    0.1394: real time    0.1399
    SETDIJ:  cpu time    0.4809: real time    0.4821
     EDDAV:  cpu time   40.5942: real time   40.7131
       DOS:  cpu time    0.0052: real time    0.0052
    CHARGE:  cpu time    1.6200: real time    1.6244
    MIXING:  cpu time    0.0330: real time    0.0330
    --------------------------------------------
      LOOP:  cpu time   42.8727: real time   42.9976

 eigenvalue-minimisations  :  9544
 total energy-change (2. order) : 0.7355028E+06  (-0.5811736E+05)
 number of electron     121.5978133 magnetization 
 augmentation part       21.7466082 magnetization 

 Broyden mixing:
  rms(total) = 0.11376E+03    rms(broyden)= 0.11376E+03
  rms(prec ) = 0.11438E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1899
  1.0424  1.0424  0.7110  0.5742  0.5742  0.3152  0.3143  0.3143  0.3133  0.3133
  0.2675  0.2675  0.2796  0.2796  0.2424  0.2424  0.2049  0.2049  0.1457  0.1584
  0.1584  0.1516  0.1516  0.1164  0.1164  0.1227  0.1085  0.1085  0.1077  0.1077
  0.1183  0.1183  0.0978  0.0978  0.0996  0.0996  0.0805  0.0805  0.0709  0.0588
  0.0486  0.0587  0.0587  0.0595  0.0595  0.0044  0.0064  0.0306  0.0235  0.0156
  0.0142  0.0199  0.0033  0.0298  0.0332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    261044.97281671
  -Hartree energ DENC   =   -267118.33288285
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -64.09996100
  PAW double counting   =      8903.13356180    -8516.03012979
  entropy T*S    EENTRO =        -0.00099825
  eigenvalues    EBANDS =  -1054638.07960737
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =  -1051212.17619710 eV

  energy without entropy = -1051212.17519885  energy(sigma->0) = -1051212.17569797


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




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


    POTLOK:  cpu time    0.1373: real time    0.1375
    SETDIJ:  cpu time    0.3902: real time    0.3910
     EDDAV:  cpu time   40.6583: real time   40.7727
       DOS:  cpu time    0.0050: real time    0.0051
    CHARGE:  cpu time    1.6460: real time    1.6508
    MIXING:  cpu time    0.0366: real time    0.0367
    --------------------------------------------
      LOOP:  cpu time   42.8735: real time   42.9939

 eigenvalue-minimisations  :  9592
 total energy-change (2. order) : 0.1484007E+06  (-0.1598656E+06)
 number of electron     123.3221487 magnetization 
 augmentation part       19.7443059 magnetization 

 Broyden mixing:
  rms(total) = 0.12952E+03    rms(broyden)= 0.12952E+03
  rms(prec ) = 0.13004E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1869
  0.9841  0.9841  0.7769  0.5750  0.5750  0.3391  0.3146  0.3146  0.3140  0.3140
  0.2676  0.2676  0.2626  0.2626  0.2526  0.2526  0.2054  0.2054  0.1457  0.1584
  0.1584  0.1503  0.1503  0.1305  0.1305  0.1164  0.1164  0.1225  0.1089  0.1089
  0.1165  0.1165  0.0978  0.0978  0.0996  0.0996  0.0861  0.0861  0.0709  0.0588
  0.0486  0.0588  0.0588  0.0595  0.0595  0.0199  0.0332  0.0298  0.0064  0.0044
  0.0306  0.0235  0.0156  0.0142  0.0043  0.0033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    261044.97281671
  -Hartree energ DENC   =   -267117.67077334
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -59.03769537
  PAW double counting   =      8901.90124502    -8514.79835777
  entropy T*S    EENTRO =        -0.00139825
  eigenvalues    EBANDS =   -906243.08759308
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =   -902811.46075241 eV

  energy without entropy =  -902811.45935416  energy(sigma->0) =  -902811.46005329


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




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


    POTLOK:  cpu time    0.1401: real time    0.1404
    SETDIJ:  cpu time    0.4648: real time    0.4658
     EDDAV:  cpu time   31.9023: real time   31.9767
       DOS:  cpu time    0.0073: real time    0.0073
    CHARGE:  cpu time    0.6651: real time    0.6661
    MIXING:  cpu time    0.0181: real time    0.0182
    --------------------------------------------
      LOOP:  cpu time   33.1976: real time   33.2745

 eigenvalue-minimisations  :  9512
 total energy-change (2. order) :-0.1920343E+05  (-0.1631624E+06)
 number of electron     122.9915096 magnetization 
 augmentation part       17.7012200 magnetization 

 Broyden mixing:
  rms(total) = 0.12501E+03    rms(broyden)= 0.12501E+03
  rms(prec ) = 0.12549E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1833
  0.9925  0.9925  0.7536  0.5747  0.5747  0.3268  0.3153  0.3153  0.3263  0.3263
  0.2675  0.2675  0.2622  0.2622  0.2548  0.2548  0.2053  0.2053  0.1457  0.1584
  0.1584  0.1499  0.1499  0.1164  0.1164  0.1225  0.1054  0.1054  0.1078  0.1078
  0.1148  0.1148  0.0978  0.0978  0.0996  0.0996  0.0793  0.0793  0.0709  0.0588
  0.0486  0.0589  0.0589  0.0595  0.0595  0.0199  0.0044  0.0064  0.0244  0.0244
  0.0306  0.0235  0.0156  0.0142  0.0298  0.0332  0.0033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    261044.97281671
  -Hartree energ DENC   =   -267130.47714275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -56.49375260
  PAW double counting   =      8891.69268283    -8504.48578983
  entropy T*S    EENTRO =        -0.00103425
  eigenvalues    EBANDS =   -925436.36333291
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =   -922014.89454913 eV

  energy without entropy =  -922014.89351488  energy(sigma->0) =  -922014.89403201


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




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


    POTLOK:  cpu time    0.0899: real time    0.0901
    SETDIJ:  cpu time    0.2154: real time    0.2159
     EDDAV:  cpu time   29.7878: real time   29.8499
       DOS:  cpu time    0.0029: real time    0.0029
    CHARGE:  cpu time    1.4187: real time    1.4209
    MIXING:  cpu time    0.0331: real time    0.0332
    --------------------------------------------
      LOOP:  cpu time   31.5479: real time   31.6128

 eigenvalue-minimisations  :  9544
 total energy-change (2. order) :-0.1436509E+06  (-0.3701420E+06)
 number of electron     124.6570678 magnetization 
 augmentation part       15.3883395 magnetization 

 Broyden mixing:
  rms(total) = 0.13745E+03    rms(broyden)= 0.13745E+03
  rms(prec ) = 0.13784E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1833
  0.9902  0.9902  0.7297  0.5739  0.5739  0.3303  0.3440  0.3440  0.3159  0.3159
  0.2675  0.2675  0.2638  0.2638  0.2593  0.2593  0.2049  0.2049  0.1584  0.1584
  0.1457  0.1477  0.1496  0.1496  0.1164  0.1164  0.1224  0.1150  0.1150  0.0978
  0.0978  0.1064  0.1064  0.0969  0.0969  0.0922  0.0922  0.0996  0.0996  0.0709
  0.0588  0.0486  0.0590  0.0590  0.0595  0.0595  0.0306  0.0044  0.0064  0.0235
  0.0156  0.0142  0.0139  0.0199  0.0434  0.0332  0.0298  0.0033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    261044.97281671
  -Hartree energ DENC   =   -267315.56978952
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -56.87723896
  PAW double counting   =      8905.59193979    -8518.43597452
  entropy T*S    EENTRO =        -0.00158851
  eigenvalues    EBANDS =  -1068901.76484448
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =  -1065665.82367584 eV

  energy without entropy = -1065665.82208733  energy(sigma->0) = -1065665.82288159


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




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


    POTLOK:  cpu time    0.1214: real time    0.1217
    SETDIJ:  cpu time    0.4405: real time    0.4411
     EDDAV:  cpu time   27.2324: real time   27.2893
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.5906: real time    0.5918
    MIXING:  cpu time    0.0188: real time    0.0188
    --------------------------------------------
      LOOP:  cpu time   28.4051: real time   28.4639

 eigenvalue-minimisations  :  9368
 total energy-change (2. order) :-0.7193987E+06  (-0.8525571E+06)
 number of electron     125.0775005 magnetization 
 augmentation part       12.9923718 magnetization 

 Broyden mixing:
  rms(total) = 0.15253E+03    rms(broyden)= 0.15253E+03
  rms(prec ) = 0.15284E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1827
  0.9585  0.9585  0.8421  0.5725  0.5725  0.3355  0.3355  0.3157  0.3157  0.2919
  0.2675  0.2675  0.2754  0.2754  0.2526  0.2526  0.2050  0.2050  0.1870  0.1457
  0.1584  0.1584  0.1462  0.1462  0.1113  0.1113  0.1092  0.1092  0.0899  0.0899
  0.1164  0.1164  0.1219  0.1167  0.1167  0.0978  0.0978  0.0709  0.0996  0.0996
  0.0588  0.0486  0.0605  0.0605  0.0599  0.0599  0.0596  0.0596  0.0044  0.0064
  0.0306  0.0199  0.0298  0.0332  0.0235  0.0033  0.0156  0.0142  0.0137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    261044.97281671
  -Hartree energ DENC   =   -267525.63282747
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -54.44791635
  PAW double counting   =      8905.54812566    -8518.52309266
  entropy T*S    EENTRO =        -0.00071319
  eigenvalues    EBANDS =  -1788092.65993695
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =  -1785064.48254059 eV

  energy without entropy = -1785064.48182740  energy(sigma->0) = -1785064.48218400


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




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


    POTLOK:  cpu time    0.0914: real time    0.0916
    SETDIJ:  cpu time    0.2152: real time    0.2198
     EDDAV:  cpu time   29.4640: real time   29.5258
       DOS:  cpu time    0.0016: real time    0.0016
    CHARGE:  cpu time    0.7979: real time    0.7994
    MIXING:  cpu time    0.0198: real time    0.0198
    --------------------------------------------
      LOOP:  cpu time   30.5900: real time   30.6581

 eigenvalue-minimisations  :  9728
 total energy-change (2. order) :-0.5452469E+06  (-0.1640651E+07)
 number of electron     129.2373486 magnetization 
 augmentation part        8.7208642 magnetization 

 Broyden mixing:
  rms(total) = 0.18870E+03    rms(broyden)= 0.18870E+03
  rms(prec ) = 0.18889E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1803
  0.9535  0.9535  0.7517  0.5716  0.5716  0.3332  0.3551  0.3551  0.3156  0.3156
  0.2675  0.2675  0.2711  0.2711  0.2555  0.2555  0.2048  0.2048  0.1879  0.1457
  0.1584  0.1584  0.1473  0.1473  0.1149  0.1149  0.1095  0.1095  0.1168  0.1168
  0.1164  0.1164  0.1222  0.0978  0.0978  0.0895  0.0895  0.0709  0.0996  0.0996
  0.0650  0.0650  0.0591  0.0591  0.0588  0.0595  0.0595  0.0486  0.0306  0.0044
  0.0064  0.0235  0.0156  0.0142  0.0136  0.0199  0.0033  0.0332  0.0298  0.0491

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    261044.97281671
  -Hartree energ DENC   =   -267969.69804758
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -53.87450092
  PAW double counting   =      8960.09043640    -8573.18369481
  entropy T*S    EENTRO =        -0.00104526
  eigenvalues    EBANDS =  -2332895.97564708
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =  -2330311.40867887 eV

  energy without entropy = -2330311.40763361  energy(sigma->0) = -2330311.40815624


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




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


    POTLOK:  cpu time    0.0951: real time    0.0952
    SETDIJ:  cpu time    0.2168: real time    0.2171
     EDDAV:  cpu time   28.8198: real time   28.8777
       DOS:  cpu time    0.0068: real time    0.0068
    CHARGE:  cpu time    1.1431: real time    1.1444
    MIXING:  cpu time    0.0266: real time    0.0267
    --------------------------------------------
      LOOP:  cpu time   30.3083: real time   30.3679

 eigenvalue-minimisations  :  9408
 total energy-change (2. order) : 0.4378655E+06  (-0.1107671E+07)
 number of electron     130.5333312 magnetization 
 augmentation part        6.9840112 magnetization 

 Broyden mixing:
  rms(total) = 0.21667E+03    rms(broyden)= 0.21667E+03
  rms(prec ) = 0.21681E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1780
  0.9550  0.9550  0.7605  0.5715  0.5715  0.3298  0.3548  0.3548  0.3156  0.3156
  0.2675  0.2675  0.2700  0.2700  0.2554  0.2554  0.1933  0.2049  0.2049  0.1457
  0.1584  0.1584  0.1478  0.1478  0.1147  0.1147  0.1109  0.1109  0.1164  0.1164
  0.1223  0.1173  0.1173  0.0978  0.0978  0.0894  0.0894  0.0709  0.0996  0.0996
  0.0689  0.0689  0.0588  0.0486  0.0592  0.0592  0.0595  0.0595  0.0543  0.0199
  0.0332  0.0298  0.0306  0.0044  0.0064  0.0235  0.0156  0.0142  0.0136  0.0097
  0.0033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    261044.97281671
  -Hartree energ DENC   =   -268035.69509886
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -47.75781890
  PAW double counting   =      8958.63201958    -8571.70943579
  entropy T*S    EENTRO =        -0.00173582
  eigenvalues    EBANDS =  -1894970.61957611
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =  -1892445.91782552 eV

  energy without entropy = -1892445.91608969  energy(sigma->0) = -1892445.91695761


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




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


    POTLOK:  cpu time    0.1100: real time    0.1101
    SETDIJ:  cpu time    0.5579: real time    0.5584
     EDDAV:  cpu time   25.2116: real time   25.2570
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.5114: real time    0.5121
    MIXING:  cpu time    0.0164: real time    0.0164
    --------------------------------------------
      LOOP:  cpu time   26.4087: real time   26.4554

 eigenvalue-minimisations  :  9800
 total energy-change (2. order) :-0.4115493E+07  (-0.3668798E+07)
 number of electron     132.1144286 magnetization 
 augmentation part        4.0100258 magnetization 

 Broyden mixing:
  rms(total) = 0.25251E+03    rms(broyden)= 0.25251E+03
  rms(prec ) = 0.25263E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1771
  0.9773  0.9773  0.7815  0.5717  0.5717  0.3581  0.3581  0.3271  0.3159  0.3159
  0.2675  0.2675  0.2603  0.2603  0.2541  0.2541  0.2057  0.2057  0.1712  0.1457
  0.1584  0.1584  0.1484  0.1484  0.1211  0.1211  0.1115  0.1115  0.1164  0.1164
  0.1223  0.1139  0.1139  0.0978  0.0978  0.0894  0.0894  0.0996  0.0996  0.0709
  0.0837  0.0837  0.0593  0.0593  0.0486  0.0588  0.0595  0.0595  0.0044  0.0064
  0.0319  0.0306  0.0587  0.0235  0.0136  0.0142  0.0156  0.0199  0.0033  0.0332
  0.0298  0.0302

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    261044.97281671
  -Hartree energ DENC   =   -267974.88568989
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -45.88939570
  PAW double counting   =      8966.85879787    -8579.99046642
  entropy T*S    EENTRO =        -0.00171816
  eigenvalues    EBANDS =  -6010525.74364120
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =  -6007938.41829312 eV

  energy without entropy = -6007938.41657496  energy(sigma->0) = -6007938.41743404


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




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


    POTLOK:  cpu time    0.0746: real time    0.0747
    SETDIJ:  cpu time    0.2004: real time    0.2006
     EDDAV:  cpu time   21.9047: real time   21.9377
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.5117: real time    0.5125
    MIXING:  cpu time    0.0168: real time    0.0168
    --------------------------------------------
      LOOP:  cpu time   22.7096: real time   22.7436

 eigenvalue-minimisations  :  9952
 total energy-change (2. order) : 0.1889585E+07  (-0.1442179E+07)
 number of electron     131.7535845 magnetization 
 augmentation part        2.1753319 magnetization 

 Broyden mixing:
  rms(total) = 0.29983E+03    rms(broyden)= 0.29983E+03
  rms(prec ) = 0.29993E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1752
  1.0298  1.0298  0.6734  0.5734  0.5734  0.3712  0.3712  0.3158  0.3159  0.3159
  0.2675  0.2675  0.2616  0.2616  0.2505  0.2505  0.2051  0.2051  0.1457  0.1584
  0.1584  0.1463  0.1463  0.1479  0.1479  0.1164  0.1164  0.1221  0.1125  0.1125
  0.0978  0.0978  0.1046  0.1046  0.0996  0.0996  0.0840  0.0840  0.0864  0.0864
  0.0761  0.0761  0.0709  0.0589  0.0589  0.0588  0.0541  0.0541  0.0486  0.0595
  0.0595  0.0306  0.0044  0.0064  0.0235  0.0156  0.0142  0.0136  0.0199  0.0518
  0.0298  0.0332  0.0033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    261044.97281671
  -Hartree energ DENC   =   -267886.79274325
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -43.59729642
  PAW double counting   =      8962.39839591    -8575.51472214
  entropy T*S    EENTRO =        -0.00178023
  eigenvalues    EBANDS =  -4121030.91379214
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =  -4118353.18811789 eV

  energy without entropy = -4118353.18633766  energy(sigma->0) = -4118353.18722778


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




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


    POTLOK:  cpu time    0.0743: real time    0.0757
    SETDIJ:  cpu time    0.1989: real time    0.2017
     EDDAV:  cpu time   22.0844: real time   22.1181
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.5185: real time    0.5193
    MIXING:  cpu time    0.0176: real time    0.0176
    --------------------------------------------
      LOOP:  cpu time   22.8952: real time   22.9339

 eigenvalue-minimisations  : 10224
 total energy-change (2. order) :-0.2716166E+06  (-0.3081814E+07)
 number of electron     134.3244143 magnetization 
 augmentation part        0.6336989 magnetization 

 Broyden mixing:
  rms(total) = 0.36391E+03    rms(broyden)= 0.36391E+03
  rms(prec ) = 0.36400E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1730
  1.0285  1.0285  0.6721  0.5735  0.5735  0.3717  0.3717  0.3169  0.3158  0.3158
  0.2675  0.2675  0.2645  0.2645  0.2511  0.2511  0.2050  0.2050  0.1457  0.1584
  0.1584  0.1590  0.1590  0.1475  0.1475  0.1164  0.1164  0.1221  0.1138  0.1138
  0.0978  0.0978  0.1032  0.1032  0.0996  0.0996  0.0880  0.0880  0.0709  0.0802
  0.0802  0.0674  0.0674  0.0588  0.0564  0.0564  0.0586  0.0586  0.0486  0.0595
  0.0595  0.0044  0.0064  0.0306  0.0235  0.0156  0.0142  0.0136  0.0517  0.0033
  0.0199  0.0211  0.0298  0.0332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    261044.97281671
  -Hartree energ DENC   =   -267842.02764035
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -44.13389042
  PAW double counting   =      8932.15689921    -8545.22776591
  entropy T*S    EENTRO =        -0.00083227
  eigenvalues    EBANDS =  -4392691.78801872
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =  -4389969.78742807 eV

  energy without entropy = -4389969.78659580  energy(sigma->0) = -4389969.78701194


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




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


    POTLOK:  cpu time    0.0752: real time    0.0754
    SETDIJ:  cpu time    0.2019: real time    0.2020
     EDDAV:  cpu time   21.9264: real time   21.9612
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.5136: real time    0.5142
    MIXING:  cpu time    0.0181: real time    0.0181
    --------------------------------------------
      LOOP:  cpu time   22.7365: real time   22.7724

 eigenvalue-minimisations  : 10160
 total energy-change (2. order) : 0.1362903E+07  (-0.1022758E+07)
 number of electron     135.4099010 magnetization 
 augmentation part        0.4199395 magnetization 

 Broyden mixing:
  rms(total) = 0.43424E+03    rms(broyden)= 0.43424E+03
  rms(prec ) = 0.43431E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1751
  1.0527  1.0527  0.7348  0.5727  0.5727  0.3277  0.3570  0.3570  0.3151  0.3151
  0.2675  0.2675  0.2665  0.2665  0.2599  0.2599  0.2045  0.2045  0.1813  0.1457
  0.1584  0.1584  0.1500  0.1500  0.1480  0.1480  0.1164  0.1164  0.1223  0.1086
  0.1086  0.1143  0.1143  0.0978  0.0978  0.0996  0.0996  0.0979  0.0979  0.0891
  0.0891  0.0709  0.0386  0.0386  0.0671  0.0671  0.0597  0.0597  0.0588  0.0486
  0.0596  0.0596  0.0044  0.0064  0.0306  0.0235  0.0156  0.0136  0.0142  0.0199
  0.0484  0.0484  0.0033  0.0332  0.0298

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    261044.97281671
  -Hartree energ DENC   =   -267841.99908448
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -40.27724546
  PAW double counting   =      8936.43230527    -8549.50827089
  entropy T*S    EENTRO =        -0.00095224
  eigenvalues    EBANDS =  -3029792.28930707
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =  -3027066.40873449 eV

  energy without entropy = -3027066.40778226  energy(sigma->0) = -3027066.40825838


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




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


    POTLOK:  cpu time    0.0740: real time    0.0754
    SETDIJ:  cpu time    0.2000: real time    0.2002
     EDDAV:  cpu time   22.6194: real time   22.6548
       DOS:  cpu time    0.0014: real time    0.0013
    CHARGE:  cpu time    0.5016: real time    0.5023
    MIXING:  cpu time    0.0176: real time    0.0176
    --------------------------------------------
      LOOP:  cpu time   23.4139: real time   23.4517

 eigenvalue-minimisations  : 10336
 total energy-change (2. order) :-0.8651061E+07  (-0.8336763E+07)
 number of electron     137.1826527 magnetization 
 augmentation part       -1.1619027 magnetization 

 Broyden mixing:
  rms(total) = 0.42518E+03    rms(broyden)= 0.42518E+03
  rms(prec ) = 0.42525E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1736
  1.0864  1.0864  0.6694  0.5742  0.5742  0.3367  0.3613  0.3613  0.3155  0.3155
  0.2675  0.2675  0.2707  0.2707  0.2624  0.2624  0.2041  0.2041  0.1745  0.1457
  0.1584  0.1584  0.1475  0.1475  0.1465  0.1465  0.1087  0.1087  0.1164  0.1164
  0.1221  0.1143  0.1143  0.0978  0.0978  0.1002  0.1002  0.0893  0.0893  0.0709
  0.0996  0.0996  0.0409  0.0364  0.0364  0.0714  0.0714  0.0596  0.0596  0.0306
  0.0044  0.0064  0.0235  0.0156  0.0142  0.0136  0.0588  0.0486  0.0199  0.0596
  0.0596  0.0510  0.0510  0.0033  0.0298  0.0332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    261044.97281671
  -Hartree energ DENC   =   -267774.12559763
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -38.76579863
  PAW double counting   =      8949.56477452    -8562.72513229
  entropy T*S    EENTRO =        -0.00194429
  eigenvalues    EBANDS = -11680922.30979236
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  = -11678127.12967030 eV

  energy without entropy =-11678127.12772601  energy(sigma->0) =-11678127.12869816


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




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


    POTLOK:  cpu time    0.0722: real time    0.0722
    SETDIJ:  cpu time    0.1993: real time    0.2009
     EDDAV:  cpu time   23.3289: real time   23.3653
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.5132: real time    0.5140
    MIXING:  cpu time    0.0181: real time    0.0181
    --------------------------------------------
      LOOP:  cpu time   24.1330: real time   24.1719

 eigenvalue-minimisations  : 10752
 total energy-change (2. order) : 0.7912128E+07  (-0.1967165E+07)
 number of electron     140.0688783 magnetization 
 augmentation part       -2.5693364 magnetization 

 Broyden mixing:
  rms(total) = 0.49064E+03    rms(broyden)= 0.49064E+03
  rms(prec ) = 0.49071E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1714
  1.0874  1.0874  0.6903  0.5743  0.5743  0.3318  0.3607  0.3607  0.3155  0.3155
  0.2675  0.2675  0.2678  0.2678  0.2632  0.2632  0.2041  0.2041  0.1714  0.1457
  0.1584  0.1584  0.1451  0.1451  0.1465  0.1465  0.1088  0.1088  0.1221  0.1164
  0.1164  0.0894  0.0894  0.1143  0.1143  0.0988  0.0988  0.0978  0.0978  0.0709
  0.0996  0.0996  0.0555  0.0366  0.0366  0.0706  0.0706  0.0596  0.0596  0.0588
  0.0486  0.0596  0.0596  0.0306  0.0044  0.0064  0.0505  0.0505  0.0235  0.0156
  0.0142  0.0136  0.0199  0.0102  0.0332  0.0298  0.0033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    261044.97281671
  -Hartree energ DENC   =   -267838.76157089
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -36.04872488
  PAW double counting   =      8956.63216624    -8569.79246886
  entropy T*S    EENTRO =        -0.00178011
  eigenvalues    EBANDS =  -3768732.70065831
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =  -3765999.43921643 eV

  energy without entropy = -3765999.43743633  energy(sigma->0) = -3765999.43832638


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




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


    POTLOK:  cpu time    0.0720: real time    0.0721
    SETDIJ:  cpu time    0.1996: real time    0.1998
     EDDAV:  cpu time   23.7800: real time   23.8171
       DOS:  cpu time    0.0015: real time    0.0014
    CHARGE:  cpu time    0.5028: real time    0.5034
    MIXING:  cpu time    0.0186: real time    0.0186
    --------------------------------------------
      LOOP:  cpu time   24.5743: real time   24.6124

 eigenvalue-minimisations  : 10944
 total energy-change (2. order) :-0.1953018E+07  (-0.2693492E+07)
 number of electron     141.9024290 magnetization 
 augmentation part       -4.1728096 magnetization 

 Broyden mixing:
  rms(total) = 0.57374E+03    rms(broyden)= 0.57374E+03
  rms(prec ) = 0.57380E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1701
  1.0985  1.0985  0.6599  0.5740  0.5740  0.3632  0.3632  0.3158  0.3158  0.3092
  0.2675  0.2675  0.2725  0.2725  0.2626  0.2626  0.2042  0.2042  0.1945  0.1457
  0.1584  0.1584  0.1451  0.1451  0.1460  0.1460  0.1094  0.1094  0.1164  0.1164
  0.1221  0.1146  0.1146  0.1035  0.1035  0.0978  0.0978  0.0893  0.0893  0.0996
  0.0996  0.0709  0.0600  0.0749  0.0749  0.0381  0.0381  0.0595  0.0595  0.0588
  0.0486  0.0596  0.0596  0.0517  0.0517  0.0295  0.0295  0.0044  0.0064  0.0306
  0.0199  0.0332  0.0298  0.0235  0.0033  0.0136  0.0156  0.0142

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    261044.97281671
  -Hartree energ DENC   =   -267838.25641844
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -31.60372233
  PAW double counting   =      8949.22240465    -8562.40469915
  entropy T*S    EENTRO =        -0.00095930
  eigenvalues    EBANDS =  -5721755.96948878
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =  -5719017.77906298 eV

  energy without entropy = -5719017.77810368  energy(sigma->0) = -5719017.77858333


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




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


    POTLOK:  cpu time    0.0753: real time    0.0765
    SETDIJ:  cpu time    0.1964: real time    0.1965
     EDDAV:  cpu time   23.7732: real time   23.8106
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.4893: real time    0.4898
    MIXING:  cpu time    0.0199: real time    0.0200
    --------------------------------------------
      LOOP:  cpu time   24.5553: real time   24.5946

 eigenvalue-minimisations  : 10976
 total energy-change (2. order) :-0.4463813E+06  (-0.2068504E+07)
 number of electron     142.9040578 magnetization 
 augmentation part       -5.2395012 magnetization 

 Broyden mixing:
  rms(total) = 0.63311E+03    rms(broyden)= 0.63311E+03
  rms(prec ) = 0.63316E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1687
  1.0560  1.0560  0.7258  0.5745  0.5745  0.3503  0.3503  0.3158  0.3158  0.2675
  0.2675  0.2700  0.2663  0.2663  0.2637  0.2637  0.2322  0.2038  0.2038  0.1457
  0.1632  0.1632  0.1584  0.1584  0.1451  0.1451  0.1220  0.1164  0.1164  0.1093
  0.1093  0.1158  0.1158  0.1043  0.1043  0.0978  0.0978  0.0893  0.0893  0.0996
  0.0996  0.0709  0.0675  0.0752  0.0752  0.0428  0.0428  0.0393  0.0393  0.0595
  0.0595  0.0588  0.0486  0.0596  0.0596  0.0572  0.0572  0.0044  0.0064  0.0306
  0.0199  0.0235  0.0156  0.0142  0.0136  0.0033  0.0437  0.0332  0.0298

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    261044.97281671
  -Hartree energ DENC   =   -267938.59559238
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -28.70662402
  PAW double counting   =      8987.52651094    -8600.77916134
  entropy T*S    EENTRO =        -0.00210693
  eigenvalues    EBANDS =  -6168039.71252527
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =  -6165399.03567862 eV

  energy without entropy = -6165399.03357169  energy(sigma->0) = -6165399.03462516


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




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


    POTLOK:  cpu time    0.0758: real time    0.0759
    SETDIJ:  cpu time    0.1958: real time    0.1960
     EDDAV:  cpu time   24.0639: real time   24.1018
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.5123: real time    0.5131
    MIXING:  cpu time    0.0200: real time    0.0200
    --------------------------------------------
      LOOP:  cpu time   24.8692: real time   24.9082

 eigenvalue-minimisations  : 11144
 total energy-change (2. order) :-0.9872171E+06  (-0.1476490E+07)
 number of electron     144.7698352 magnetization 
 augmentation part       -5.4550427 magnetization 

 Broyden mixing:
  rms(total) = 0.65582E+03    rms(broyden)= 0.65582E+03
  rms(prec ) = 0.65588E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1695
  1.0645  1.0645  0.8998  0.5747  0.5747  0.3552  0.3552  0.3157  0.3157  0.2675
  0.2675  0.2621  0.2588  0.2588  0.2573  0.2573  0.2213  0.2038  0.2038  0.1457
  0.1584  0.1584  0.1313  0.1313  0.1442  0.1442  0.1103  0.1103  0.1185  0.1185
  0.1221  0.1164  0.1164  0.1147  0.1147  0.0978  0.0978  0.0891  0.0891  0.0996
  0.0996  0.0709  0.0710  0.0710  0.0805  0.0805  0.0480  0.0480  0.0393  0.0393
  0.0595  0.0595  0.0588  0.0486  0.0629  0.0629  0.0596  0.0596  0.0044  0.0064
  0.0306  0.0199  0.0235  0.0461  0.0332  0.0298  0.0033  0.0156  0.0136  0.0142

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    261044.97281671
  -Hartree energ DENC   =   -267913.29623985
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -27.07232154
  PAW double counting   =      8963.69660926    -8576.94469647
  entropy T*S    EENTRO =        -0.00236526
  eigenvalues    EBANDS =  -7155283.79624683
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =  -7152616.18144032 eV

  energy without entropy = -7152616.17907506  energy(sigma->0) = -7152616.18025769


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




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


    POTLOK:  cpu time    0.0833: real time    0.0838
    SETDIJ:  cpu time    0.1989: real time    0.2002
     EDDAV:  cpu time   24.3111: real time   24.3495
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.5085: real time    0.5091
    MIXING:  cpu time    0.0196: real time    0.0196
    --------------------------------------------
      LOOP:  cpu time   25.1227: real time   25.1636

 eigenvalue-minimisations  : 11216
 total energy-change (2. order) :-0.3495625E+06  (-0.1795662E+07)
 number of electron     144.9359662 magnetization 
 augmentation part       -6.1498663 magnetization 

 Broyden mixing:
  rms(total) = 0.67815E+03    rms(broyden)= 0.67815E+03
  rms(prec ) = 0.67821E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1673
  1.0635  1.0635  0.9028  0.5747  0.5747  0.3550  0.3550  0.3157  0.3157  0.2675
  0.2675  0.2630  0.2588  0.2588  0.2571  0.2571  0.2211  0.2038  0.2038  0.1457
  0.1584  0.1584  0.1442  0.1442  0.1296  0.1296  0.1220  0.1164  0.1164  0.1192
  0.1192  0.1104  0.1104  0.1148  0.1148  0.0978  0.0978  0.0996  0.0996  0.0890
  0.0890  0.0709  0.0732  0.0732  0.0805  0.0805  0.0481  0.0481  0.0393  0.0393
  0.0595  0.0595  0.0588  0.0486  0.0627  0.0627  0.0596  0.0596  0.0306  0.0044
  0.0064  0.0235  0.0199  0.0460  0.0332  0.0298  0.0136  0.0142  0.0156  0.0047
  0.0033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    261044.97281671
  -Hartree energ DENC   =   -267874.64852481
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -23.90477758
  PAW double counting   =      8979.72643099    -8593.05118813
  entropy T*S    EENTRO =        -0.00119971
  eigenvalues    EBANDS =  -7504888.06224568
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =  -7502178.70768455 eV

  energy without entropy = -7502178.70648484  energy(sigma->0) = -7502178.70708470


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




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


    POTLOK:  cpu time    0.0835: real time    0.0840
    SETDIJ:  cpu time    0.2014: real time    0.2016
     EDDAV:  cpu time   24.1615: real time   24.2000
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.5112: real time    0.5119
    MIXING:  cpu time    0.0199: real time    0.0199
    --------------------------------------------
      LOOP:  cpu time   24.9788: real time   25.0186

 eigenvalue-minimisations  : 11432
 total energy-change (2. order) :-0.9398676E+06  (-0.2499728E+07)
 number of electron     146.0639116 magnetization 
 augmentation part       -6.0544268 magnetization 

 Broyden mixing:
  rms(total) = 0.73232E+03    rms(broyden)= 0.73232E+03
  rms(prec ) = 0.73238E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1654
  1.0525  1.0525  0.8448  0.5739  0.5739  0.3589  0.3589  0.3151  0.3151  0.2675
  0.2675  0.2697  0.2668  0.2668  0.2476  0.2476  0.2447  0.2037  0.2037  0.1457
  0.1584  0.1584  0.1301  0.1301  0.1467  0.1467  0.1099  0.1099  0.1232  0.1164
  0.1164  0.1090  0.1090  0.1140  0.1140  0.0978  0.0978  0.0891  0.0891  0.0996
  0.0996  0.0709  0.0662  0.0662  0.0784  0.0784  0.0499  0.0499  0.0394  0.0394
  0.0516  0.0516  0.0595  0.0595  0.0588  0.0674  0.0674  0.0486  0.0596  0.0596
  0.0044  0.0064  0.0306  0.0199  0.0235  0.0156  0.0142  0.0136  0.0033  0.0476
  0.0298  0.0332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    261044.97281671
  -Hartree energ DENC   =   -267888.49742133
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -23.58798362
  PAW double counting   =      8984.20071391    -8597.52195156
  entropy T*S    EENTRO =        -0.00121746
  eigenvalues    EBANDS =  -8444742.17153201
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =  -8442046.34557170 eV

  energy without entropy = -8442046.34435423  energy(sigma->0) = -8442046.34496297


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




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


    POTLOK:  cpu time    0.0827: real time    0.0829
    SETDIJ:  cpu time    0.2004: real time    0.2007
     EDDAV:  cpu time   24.6536: real time   24.6929
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.5177: real time    0.5185
    MIXING:  cpu time    0.0191: real time    0.0192
    --------------------------------------------
      LOOP:  cpu time   25.4749: real time   25.5153

 eigenvalue-minimisations  : 11576
 total energy-change (2. order) :-0.2147926E+07  (-0.1807248E+07)
 number of electron     146.2940842 magnetization 
 augmentation part       -5.2200418 magnetization 

 Broyden mixing:
  rms(total) = 0.74119E+03    rms(broyden)= 0.74119E+03
  rms(prec ) = 0.74126E+03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1638
  1.0633  1.0633  0.7730  0.5738  0.5738  0.3642  0.3642  0.3152  0.3152  0.2876
  0.2675  0.2675  0.2857  0.2611  0.2452  0.2452  0.2183  0.2038  0.2038  0.1457
  0.1584  0.1584  0.1293  0.1293  0.1464  0.1464  0.1108  0.1108  0.1139  0.1139
  0.1149  0.1149  0.1237  0.1164  0.1164  0.0890  0.0890  0.0978  0.0978  0.0709
  0.0718  0.0718  0.0996  0.0996  0.0394  0.0394  0.0505  0.0505  0.0649  0.0649
  0.0773  0.0773  0.0595  0.0595  0.0797  0.0588  0.0596  0.0596  0.0486  0.0625
  0.0369  0.0044  0.0306  0.0064  0.0199  0.0235  0.0156  0.0142  0.0136  0.0033
  0.0481  0.0298  0.0332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       220.36247091
  Ewald energy   TEWEN  =    261044.97281671
  -Hartree energ DENC   =   -267756.30556067
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -21.53216954
  PAW double counting   =      8968.90575911    -8582.15546069
  entropy T*S    EENTRO =        -0.00065453
  eigenvalues    EBANDS = -10592802.14580121
  atomic energy  EATOM  =      8955.89853275
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  = -10589972.00006714 eV

  energy without entropy =-10589971.99941261  energy(sigma->0) =-10589971.99973988


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




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


    POTLOK:  cpu time    0.0712: real time    0.0713
    SETDIJ:  cpu time    0.1936: real time    0.1938
