vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.01.09 20:24:10
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.77 0.32 0.72
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.663 0.295 0.030-
2 0.562 0.202 0.590- 15 1.60
3 0.422 0.761 0.155- 32 2.12
4 0.226 0.137 0.364- 41 1.26 16 1.86 11 2.20
5 0.340 0.849 0.747-
6 0.164 0.666 0.834- 28 2.14
7 0.254 0.417 0.345- 10 2.00 9 2.43 23 2.47
8 0.656 0.927 0.799- 17 2.11
9 0.044 0.398 0.669- 10 0.61 23 0.85 19 2.17 7 2.43
10 0.122 0.398 0.650- 9 0.61 23 1.03 38 1.68 7 2.00 19 2.23
11 0.967 0.107 0.257- 25 1.65 16 2.07 4 2.20 22 2.59
12 0.735 0.535 0.949- 43 1.40 21 2.18 13 2.32
13 0.449 0.506 0.996- 27 2.04 12 2.32
14 0.367 0.974 0.041- 18 2.32 17 2.65
15 0.736 0.191 0.746- 2 1.60 22 2.32
16 0.202 0.099 0.072- 4 1.86 11 2.07 25 2.56
17 0.639 0.010 0.789- 34 1.28 8 2.11 14 2.65
18 0.096 0.936 0.104- 39 1.26 14 2.32
19 0.023 0.338 0.384- 23 1.39 44 1.61 9 2.17 20 2.18 10 2.23
20 0.087 0.258 0.503- 36 1.39 22 2.02 29 2.14 19 2.18
21 0.933 0.504 0.197- 12 2.18
22 0.910 0.203 0.400- 20 2.02 15 2.32 11 2.59
23 0.037 0.368 0.595- 9 0.85 10 1.03 19 1.39 7 2.47
24 0.694 0.749 0.592-
25 0.894 0.061 0.069- 11 1.65 34 1.80 16 2.56
26 0.625 0.441 0.848- 27 0.34
27 0.585 0.446 0.833- 26 0.34 13 2.04
28 0.049 0.721 0.587- 30 1.14 6 2.14
29 0.255 0.285 0.791- 20 2.14
30 0.057 0.763 0.508- 28 1.14
31 0.765 0.971 0.445- 37 0.83
32 0.254 0.710 0.354- 3 2.12
33 0.189 0.565 0.150-
34 0.800 0.019 0.834- 17 1.28 25 1.80
35 0.583 0.981 0.401-
36 0.250 0.280 0.541- 20 1.39
37 0.710 0.999 0.468- 31 0.83
38 0.322 0.416 0.742- 10 1.68
39 0.206 0.938 0.275- 18 1.26
40 0.785 0.460 0.514-
41 0.362 0.115 0.442- 4 1.26
42 0.106 0.075 0.717-
43 0.587 0.545 0.805- 12 1.40
44 0.090 0.337 0.102- 19 1.61
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple orthorhombic cell.
ALAT = 5.4186300000
B/A-ratio = 1.4142135558
C/A-ratio = 4.6739120405
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 5.4186300000)
A2 = ( 7.6631000000, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1051.6326
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 5.418630000 0.000000000 0.000000000 0.184548493
length of vectors
7.663100000 25.326200000 5.418630000 0.130495491 0.039484802 0.184548493
position of ions in fractional coordinates (direct lattice)
0.662809270 0.295185060 0.030158650
0.561520450 0.202175420 0.590240130
0.422198740 0.761470570 0.155475810
0.225909480 0.137064580 0.364092590
0.339811520 0.849125180 0.746558000
0.164226320 0.665612410 0.834303990
0.254221030 0.417390230 0.345398150
0.655843250 0.926923490 0.798889180
0.044067060 0.397777360 0.669041830
0.122246950 0.397719100 0.649813200
0.966918600 0.107378000 0.256628190
0.734955930 0.534919630 0.948984520
0.448712140 0.506170760 0.995577580
0.367409080 0.974012760 0.040750550
0.735576960 0.191478500 0.746289110
0.202095660 0.099253030 0.072235000
0.639341830 0.009912250 0.789114400
0.095560450 0.936383400 0.104163770
0.022617110 0.337816760 0.383662870
0.087218590 0.258039380 0.502979000
0.932880360 0.503704440 0.197121730
0.909513860 0.203429480 0.399738790
0.037371630 0.368455980 0.594856930
0.694466250 0.748536200 0.591532270
0.893555660 0.060847370 0.069327370
0.625362720 0.440960220 0.848096550
0.585174740 0.446191950 0.833201160
0.049416790 0.721280350 0.586671480
0.255027690 0.285098900 0.790982790
0.057195920 0.763072700 0.507779550
0.764577400 0.971332220 0.444651910
0.253973820 0.710478450 0.353932480
0.188540690 0.564859120 0.150111770
0.800385910 0.019479900 0.833868790
0.583209250 0.980598070 0.400511190
0.250339620 0.280479460 0.540803900
0.709725180 0.999262940 0.468498380
0.322451810 0.415609180 0.741875220
0.205837880 0.937665770 0.275385920
0.785412410 0.459688090 0.513545460
0.361801690 0.114807820 0.442347590
0.105937600 0.075202920 0.717010850
0.586531610 0.544885140 0.805127750
0.090167390 0.337097470 0.101828040
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 3
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.061516164 0.000000000 0.000000000 0.333333333
Length of vectors
0.065247746 0.039484802 0.061516164
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.333333 2.000000
0.500000 0.000000 0.333333 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.061516 2.000000
0.065248 0.000000 0.061516 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 108
number of dos NEDOS = 301 number of ions NIONS = 44
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 141120
max r-space proj IRMAX = 1528 max aug-charges IRDMAX= 4686
dimension x,y,z NGX = 40 NGY = 126 NGZ = 28
dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 56
support grid NGXF= 80 NGYF= 252 NGZF= 56
ions per type = 25 8 1 9 1
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.59 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 17.18 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 41.30 8.84*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 12.01 1.00 19.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32 0.72
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 168.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.23E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 23.90 161.29
Fermi-wavevector in a.u.,A,eV,Ry = 0.888294 1.678632 10.735891 0.789066
Thomas-Fermi vector in A = 2.009704
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
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 = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 24
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1051.63
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 5.418630000 0.000000000 0.000000000 0.184548493
length of vectors
7.663100000 25.326200000 5.418630000 0.130495491 0.039484802 0.184548493
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.167
0.06524775 0.00000000 0.00000000 0.167
0.00000000 0.00000000 0.06151616 0.333
0.06524775 0.00000000 0.06151616 0.333
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.167
0.50000000 0.00000000 0.00000000 0.167
0.00000000 0.00000000 0.33333333 0.333
0.50000000 0.00000000 0.33333333 0.333
position of ions in fractional coordinates (direct lattice)
0.66280927 0.29518506 0.03015865
0.56152045 0.20217542 0.59024013
0.42219874 0.76147057 0.15547581
0.22590948 0.13706458 0.36409259
0.33981152 0.84912518 0.74655800
0.16422632 0.66561241 0.83430399
0.25422103 0.41739023 0.34539815
0.65584325 0.92692349 0.79888918
0.04406706 0.39777736 0.66904183
0.12224695 0.39771910 0.64981320
0.96691860 0.10737800 0.25662819
0.73495593 0.53491963 0.94898452
0.44871214 0.50617076 0.99557758
0.36740908 0.97401276 0.04075055
0.73557696 0.19147850 0.74628911
0.20209566 0.09925303 0.07223500
0.63934183 0.00991225 0.78911440
0.09556045 0.93638340 0.10416377
0.02261711 0.33781676 0.38366287
0.08721859 0.25803938 0.50297900
0.93288036 0.50370444 0.19712173
0.90951386 0.20342948 0.39973879
0.03737163 0.36845598 0.59485693
0.69446625 0.74853620 0.59153227
0.89355566 0.06084737 0.06932737
0.62536272 0.44096022 0.84809655
0.58517474 0.44619195 0.83320116
0.04941679 0.72128035 0.58667148
0.25502769 0.28509890 0.79098279
0.05719592 0.76307270 0.50777955
0.76457740 0.97133222 0.44465191
0.25397382 0.71047845 0.35393248
0.18854069 0.56485912 0.15011177
0.80038591 0.01947990 0.83386879
0.58320925 0.98059807 0.40051119
0.25033962 0.28047946 0.54080390
0.70972518 0.99926294 0.46849838
0.32245181 0.41560918 0.74187522
0.20583788 0.93766577 0.27538592
0.78541241 0.45968809 0.51354546
0.36180169 0.11480782 0.44234759
0.10593760 0.07520292 0.71701085
0.58653161 0.54488514 0.80512775
0.09016739 0.33709747 0.10182804
position of ions in cartesian coordinates (Angst):
5.07917372 7.47591587 0.16341857
4.30298736 5.12033512 3.19829288
3.23535116 19.28515595 0.84246589
1.73116694 3.47132497 1.97288303
2.60400966 21.50511413 4.04532158
1.25848271 16.85743302 4.52078463
1.94812117 10.57090844 1.87158478
5.02579241 23.47544969 4.32888488
0.33769029 10.07418897 3.62529013
0.93679060 10.07271347 3.52109730
7.40959392 2.71947670 1.39057321
5.63204079 13.54748153 5.14219599
3.43852600 12.81938190 5.39466654
2.81549252 24.66804196 0.22081215
5.63679980 4.84942279 4.04386456
1.54867925 2.51370209 0.39141474
4.89934038 0.25103963 4.27591896
0.73228928 23.71503327 0.56442493
0.17331718 8.55561483 2.07892714
0.66836478 6.53515695 2.72545710
7.14875549 12.75691939 1.06812972
6.96969566 5.15209570 2.16603660
0.28638254 9.33158984 3.22330961
5.32176432 18.95757751 3.20529450
6.84740638 1.54103266 0.37565937
4.79221706 11.16784672 4.59552141
4.48425255 11.30034656 4.51480880
0.37868580 18.26729040 3.17895568
1.95430269 7.22047176 4.28604308
0.43829805 19.32573181 2.75146950
5.85903307 24.60015407 2.40940418
1.94622678 17.99371932 1.91782915
1.44480616 14.30573504 0.81340014
6.13343727 0.49335184 4.51842644
4.46919080 24.83482284 2.17022195
1.91837754 7.10347890 2.93041624
5.43869503 25.30753307 2.53861938
2.47098047 10.52580121 4.01994732
1.57735626 23.74751082 1.49221441
6.01869384 11.64215250 2.78271284
2.77252253 2.90764581 2.39691792
0.81181042 1.90460419 3.88521650
4.49465038 13.79987003 4.36268938
0.69096173 8.53739794 0.55176847
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 19131
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 19076
k-point 3 : 0.0000 0.0000 0.3333 plane waves: 19122
k-point 4 : 0.5000 0.0000 0.3333 plane waves: 19062
maximum and minimum number of plane-waves per node : 19131 19062
maximum number of plane-waves: 19131
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 8
IXMIN= -12 IYMIN= -41 IZMIN= -9
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 36 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 107441. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4325. kBytes
fftplans : 10406. kBytes
grid : 28949. kBytes
one-center: 135. kBytes
wavefun : 33626. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 17
(NGX = 80 NGY =252 NGZ = 56)
gives a total of 35275 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 168.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1449
Maximum index for augmentation-charges 1110 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.174
Maximum number of real-space cells 3x 1x 5
Maximum number of reciprocal cells 2x 6x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.1847106E+04 (-0.6028352E+04)
number of electron 168.0000000 magnetization
augmentation part 168.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5146.05937579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.50929810
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = -0.00184088
eigenvalues EBANDS = -394.66157173
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1847.10599112 eV
energy without entropy = 1847.10783200 energy(sigma->0) = 1847.10660475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.1027030E+04 (-0.9812804E+03)
number of electron 168.0000000 magnetization
augmentation part 168.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5146.05937579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.50929810
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = 0.00546359
eigenvalues EBANDS = -1421.69871359
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 820.07615373 eV
energy without entropy = 820.07069014 energy(sigma->0) = 820.07433254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.1990080E+03 (-0.1939141E+03)
number of electron 168.0000000 magnetization
augmentation part 168.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5146.05937579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.50929810
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = -0.01351665
eigenvalues EBANDS = -1620.68776519
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 621.06812189 eV
energy without entropy = 621.08163854 energy(sigma->0) = 621.07262744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.1446335E+02 (-0.1397142E+02)
number of electron 168.0000000 magnetization
augmentation part 168.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5146.05937579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.50929810
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = -0.05601935
eigenvalues EBANDS = -1635.10861580
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 606.60476858 eV
energy without entropy = 606.66078793 energy(sigma->0) = 606.62344170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.5694350E+00 (-0.5637744E+00)
number of electron 168.0000065 magnetization
augmentation part 1.1222292 magnetization
Broyden mixing:
rms(total) = 0.21502E+03 rms(broyden)= 0.21502E+03
rms(prec ) = 0.21504E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5146.05937579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.50929810
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = -0.05803593
eigenvalues EBANDS = -1635.67603417
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 606.03533363 eV
energy without entropy = 606.09336956 energy(sigma->0) = 606.05467894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1516
total energy-change (2. order) :-0.2854623E+02 (-0.1894443E+03)
number of electron 168.0000040 magnetization
augmentation part 0.2595895 magnetization
Broyden mixing:
rms(total) = 0.67259E+02 rms(broyden)= 0.67259E+02
rms(prec ) = 0.67855E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7625
0.7625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5660.42717033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.29627330
PAW double counting = 4341031.51255751 -4340621.16099545
entropy T*S EENTRO = 0.01692147
eigenvalues EBANDS = -1158.37617169
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 577.48910122 eV
energy without entropy = 577.47217975 energy(sigma->0) = 577.48346073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.5954253E+03 (-0.1157554E+04)
number of electron 168.0000009 magnetization
augmentation part -1.0162359 magnetization
Broyden mixing:
rms(total) = 0.59746E+02 rms(broyden)= 0.59745E+02
rms(prec ) = 0.62331E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4561
0.7930 0.1192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5122.31598161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.06595370
PAW double counting = 2511342.81934456 -2510931.63797198
entropy T*S EENTRO = 0.01345277
eigenvalues EBANDS = -2288.50865721
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -17.93617338 eV
energy without entropy = -17.94962615 energy(sigma->0) = -17.94065764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) : 0.7464396E+03 (-0.2706445E+03)
number of electron 168.0000031 magnetization
augmentation part 0.0410613 magnetization
Broyden mixing:
rms(total) = 0.43476E+02 rms(broyden)= 0.43476E+02
rms(prec ) = 0.44130E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3490
0.7903 0.1629 0.0939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5199.76373242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 63.43707677
PAW double counting = 2867955.81272172 -2867544.27936579
entropy T*S EENTRO = 0.01090373
eigenvalues EBANDS = -1459.34187477
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 728.50341565 eV
energy without entropy = 728.49251192 energy(sigma->0) = 728.49978107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.7806789E+02 (-0.6310069E+02)
number of electron 168.0000027 magnetization
augmentation part 0.0758780 magnetization
Broyden mixing:
rms(total) = 0.37569E+02 rms(broyden)= 0.37569E+02
rms(prec ) = 0.38105E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3486
0.8131 0.2151 0.2494 0.1169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5192.54258790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 63.26067410
PAW double counting = 2848418.11234806 -2848006.48176461
entropy T*S EENTRO = -0.03023878
eigenvalues EBANDS = -1544.51059329
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 650.43552399 eV
energy without entropy = 650.46576277 energy(sigma->0) = 650.44560359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) : 0.2250048E+01 (-0.3248346E+01)
number of electron 168.0000033 magnetization
augmentation part -0.0675714 magnetization
Broyden mixing:
rms(total) = 0.40581E+02 rms(broyden)= 0.40581E+02
rms(prec ) = 0.41068E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3715
0.8045 0.2892 0.2892 0.3146 0.1600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5227.74725630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.62829812
PAW double counting = 2764837.70439367 -2764426.56833384
entropy T*S EENTRO = -0.02773792
eigenvalues EBANDS = -1508.93147858
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 652.68557155 eV
energy without entropy = 652.71330947 energy(sigma->0) = 652.69481752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.7931623E-01 (-0.3504467E+00)
number of electron 168.0000034 magnetization
augmentation part -0.1562070 magnetization
Broyden mixing:
rms(total) = 0.41756E+02 rms(broyden)= 0.41756E+02
rms(prec ) = 0.42229E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3143
0.7897 0.3319 0.1640 0.2519 0.2519 0.0963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5227.41961110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.59636170
PAW double counting = 2765791.04828650 -2765379.90551159
entropy T*S EENTRO = -0.02415945
eigenvalues EBANDS = -1509.31679714
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 652.60625532 eV
energy without entropy = 652.63041477 energy(sigma->0) = 652.61430847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) : 0.1703713E+01 (-0.4677574E+00)
number of electron 168.0000040 magnetization
augmentation part -0.3982300 magnetization
Broyden mixing:
rms(total) = 0.43657E+02 rms(broyden)= 0.43657E+02
rms(prec ) = 0.44119E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3401
0.7917 0.3554 0.3554 0.2963 0.2059 0.2059 0.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5249.08377068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.92142365
PAW double counting = 2662058.98078187 -2661648.19453543
entropy T*S EENTRO = 0.00317687
eigenvalues EBANDS = -1486.94479450
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 654.30996817 eV
energy without entropy = 654.30679131 energy(sigma->0) = 654.30890922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.1019101E+01 (-0.9376128E-01)
number of electron 168.0000041 magnetization
augmentation part -0.4526284 magnetization
Broyden mixing:
rms(total) = 0.43923E+02 rms(broyden)= 0.43923E+02
rms(prec ) = 0.44384E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3705
0.7829 0.4615 0.4615 0.3171 0.3171 0.3352 0.1690 0.1196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5249.33272409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.96423779
PAW double counting = 2665684.07484287 -2665273.29086835
entropy T*S EENTRO = -0.00209886
eigenvalues EBANDS = -1487.75020869
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 653.29086707 eV
energy without entropy = 653.29296593 energy(sigma->0) = 653.29156669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.7288717E+01 (-0.2975469E+00)
number of electron 168.0000036 magnetization
augmentation part -0.2716700 magnetization
Broyden mixing:
rms(total) = 0.41589E+02 rms(broyden)= 0.41589E+02
rms(prec ) = 0.42082E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4971
0.7241 0.7241 0.7962 0.5729 0.5729 0.3835 0.3835 0.1644 0.1521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5239.19720744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.19526654
PAW double counting = 2768465.84690327 -2768054.82949368
entropy T*S EENTRO = -0.01268374
eigenvalues EBANDS = -1504.62832110
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 646.00215025 eV
energy without entropy = 646.01483399 energy(sigma->0) = 646.00637816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.3137969E+02 (-0.1136643E+02)
number of electron 168.0000029 magnetization
augmentation part 0.3182230 magnetization
Broyden mixing:
rms(total) = 0.31634E+02 rms(broyden)= 0.31634E+02
rms(prec ) = 0.32460E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5196
0.8362 0.8362 0.7967 0.6705 0.6705 0.3681 0.3681 0.3333 0.1606 0.1557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5213.66129844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 64.28663457
PAW double counting = 3411146.90758226 -3410735.07785725
entropy T*S EENTRO = -0.03167846
eigenvalues EBANDS = -1560.42860472
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 614.62246437 eV
energy without entropy = 614.65414283 energy(sigma->0) = 614.63302385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.3859184E+02 (-0.6210097E+01)
number of electron 168.0000019 magnetization
augmentation part 0.8323468 magnetization
Broyden mixing:
rms(total) = 0.24407E+02 rms(broyden)= 0.24407E+02
rms(prec ) = 0.25472E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5136
0.6751 0.7258 0.7258 0.8231 0.6060 0.6060 0.3950 0.3950 0.3812 0.1540
0.1626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5242.75480461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.18369658
PAW double counting = 4141293.17005574 -4140881.07362139
entropy T*S EENTRO = 0.04254057
eigenvalues EBANDS = -1571.16492847
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 576.03062481 eV
energy without entropy = 575.98808425 energy(sigma->0) = 576.01644463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) : 0.6795703E+02 (-0.5278689E+01)
number of electron 168.0000029 magnetization
augmentation part 0.5207504 magnetization
Broyden mixing:
rms(total) = 0.23919E+02 rms(broyden)= 0.23919E+02
rms(prec ) = 0.24614E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5802
0.9514 0.9489 0.9489 0.7220 0.7220 0.7630 0.4265 0.4265 0.4294 0.3072
0.1627 0.1541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5242.80717121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 64.50522283
PAW double counting = 3625738.93215707 -3625327.21039148
entropy T*S EENTRO = 0.04699649
eigenvalues EBANDS = -1502.10684639
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 643.98765370 eV
energy without entropy = 643.94065722 energy(sigma->0) = 643.97198821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) : 0.3452204E+02 (-0.4700207E+01)
number of electron 168.0000046 magnetization
augmentation part 1.0158077 magnetization
Broyden mixing:
rms(total) = 0.23794E+02 rms(broyden)= 0.23794E+02
rms(prec ) = 0.24191E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5989
1.0154 1.0230 1.0230 0.7773 0.7773 0.8223 0.4377 0.4377 0.3981 0.3782
0.3782 0.1628 0.1540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5228.72088756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 63.74898419
PAW double counting = 3115488.79074741 -3115077.19334773
entropy T*S EENTRO = -0.04897265
eigenvalues EBANDS = -1480.69451951
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 678.50969054 eV
energy without entropy = 678.55866319 energy(sigma->0) = 678.52601476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) : 0.4935461E+00 (-0.4882323E+01)
number of electron 168.0000023 magnetization
augmentation part -0.1841288 magnetization
Broyden mixing:
rms(total) = 0.20588E+02 rms(broyden)= 0.20588E+02
rms(prec ) = 0.21188E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5974
1.0687 1.0755 1.0755 0.7958 0.7958 0.8041 0.4711 0.4711 0.4132 0.4132
0.3904 0.1628 0.1540 0.2731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5282.34136385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.13213726
PAW double counting = 3051893.67516226 -3051482.77229998
entropy T*S EENTRO = -0.01605029
eigenvalues EBANDS = -1427.30203518
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 679.00323663 eV
energy without entropy = 679.01928691 energy(sigma->0) = 679.00858672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1068
total energy-change (2. order) : 0.2461903E+02 (-0.9977099E+01)
number of electron 168.0000087 magnetization
augmentation part 0.1769465 magnetization
Broyden mixing:
rms(total) = 0.29477E+02 rms(broyden)= 0.29476E+02
rms(prec ) = 0.29615E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6102
1.1207 1.1312 1.1312 0.8242 0.7295 0.7295 0.6635 0.6635 0.4418 0.4418
0.3558 0.3558 0.1628 0.1540 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5323.10158306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.35811085
PAW double counting = 2174934.17346177 -2174524.82897713
entropy T*S EENTRO = -0.01268763
eigenvalues EBANDS = -1364.59374408
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 703.62226711 eV
energy without entropy = 703.63495474 energy(sigma->0) = 703.62649632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.3418060E+02 (-0.1463376E+02)
number of electron 168.0000074 magnetization
augmentation part -0.7246079 magnetization
Broyden mixing:
rms(total) = 0.45330E+02 rms(broyden)= 0.45330E+02
rms(prec ) = 0.45400E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5857
1.1158 1.1300 1.1300 0.7982 0.7982 0.8092 0.6449 0.6449 0.4385 0.4385
0.3757 0.3757 0.1628 0.1540 0.2410 0.1130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5413.32340533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 78.50229432
PAW double counting = 1426744.88715369 -1426338.61358852
entropy T*S EENTRO = -0.00231142
eigenvalues EBANDS = -1314.63615782
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 669.44167132 eV
energy without entropy = 669.44398274 energy(sigma->0) = 669.44244179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.1489372E+01 (-0.3297817E+01)
number of electron 168.0000066 magnetization
augmentation part -0.8807663 magnetization
Broyden mixing:
rms(total) = 0.45131E+02 rms(broyden)= 0.45131E+02
rms(prec ) = 0.45221E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5575
1.1202 1.1328 1.1328 0.7888 0.7888 0.8112 0.6428 0.6428 0.4380 0.4380
0.3726 0.3726 0.1628 0.1540 0.2392 0.1205 0.1205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5415.20418377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 78.14293321
PAW double counting = 1441869.37611897 -1441462.83505569
entropy T*S EENTRO = 0.03645235
eigenvalues EBANDS = -1314.19165263
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 667.95229884 eV
energy without entropy = 667.91584648 energy(sigma->0) = 667.94014805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) :-0.1103951E+02 (-0.5742518E+00)
number of electron 168.0000064 magnetization
augmentation part -0.9988043 magnetization
Broyden mixing:
rms(total) = 0.48097E+02 rms(broyden)= 0.48097E+02
rms(prec ) = 0.48198E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5516
1.1199 1.1351 1.1351 0.7848 0.7848 0.8138 0.6675 0.6675 0.4368 0.4368
0.2782 0.3580 0.3580 0.1628 0.1540 0.2452 0.1949 0.1949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5424.94317962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 79.24927779
PAW double counting = 1390451.52118696 -1390045.28669289
entropy T*S EENTRO = 0.00457761
eigenvalues EBANDS = -1316.26006382
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 656.91279243 eV
energy without entropy = 656.90821482 energy(sigma->0) = 656.91126656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.2890419E+01 (-0.7971344E-01)
number of electron 168.0000064 magnetization
augmentation part -1.0459392 magnetization
Broyden mixing:
rms(total) = 0.49707E+02 rms(broyden)= 0.49707E+02
rms(prec ) = 0.49811E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5446
1.1224 1.1333 1.1333 0.8037 0.8037 0.8139 0.6624 0.6624 0.4354 0.4354
0.3244 0.3244 0.3214 0.3214 0.3089 0.1628 0.1540 0.2125 0.2125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5428.12390625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 79.71980273
PAW double counting = 1350369.36958601 -1349963.26071706
entropy T*S EENTRO = -0.00317165
eigenvalues EBANDS = -1316.30690665
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 654.02237352 eV
energy without entropy = 654.02554518 energy(sigma->0) = 654.02343074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.5288313E+00 (-0.3328948E-01)
number of electron 168.0000064 magnetization
augmentation part -1.1067955 magnetization
Broyden mixing:
rms(total) = 0.48947E+02 rms(broyden)= 0.48947E+02
rms(prec ) = 0.49058E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5485
1.1141 1.1362 1.1362 0.7812 0.7812 0.8120 0.4818 0.6562 0.6562 0.3926
0.3926 0.4352 0.4352 0.3498 0.3498 0.3528 0.1540 0.1628 0.2111 0.1786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5432.25037246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 79.66052196
PAW double counting = 1386876.80962342 -1386470.56218729
entropy T*S EENTRO = -0.00779195
eigenvalues EBANDS = -1312.78393789
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 653.49354219 eV
energy without entropy = 653.50133414 energy(sigma->0) = 653.49613951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) : 0.3039134E+01 (-0.1974521E+00)
number of electron 168.0000064 magnetization
augmentation part -1.1387197 magnetization
Broyden mixing:
rms(total) = 0.49685E+02 rms(broyden)= 0.49685E+02
rms(prec ) = 0.49799E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6084
1.1851 1.0889 1.0889 0.9225 0.9225 0.8721 0.8721 0.8032 0.7016 0.7016
0.4505 0.4505 0.4423 0.4423 0.3803 0.3803 0.3684 0.2251 0.1540 0.1628
0.1608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5429.62215474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 79.10919413
PAW double counting = 1364309.08575804 -1363902.79649960
entropy T*S EENTRO = 0.02272787
eigenvalues EBANDS = -1311.89403574
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 656.53267636 eV
energy without entropy = 656.50994848 energy(sigma->0) = 656.52510040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) :-0.1336379E+02 (-0.1318879E+01)
number of electron 168.0000069 magnetization
augmentation part -1.2856625 magnetization
Broyden mixing:
rms(total) = 0.48770E+02 rms(broyden)= 0.48770E+02
rms(prec ) = 0.48879E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6020
1.2046 1.0873 1.0873 0.9885 0.9885 0.8573 0.8573 0.8086 0.7030 0.7030
0.5071 0.5071 0.4374 0.4374 0.3787 0.3787 0.3734 0.1540 0.1628 0.2313
0.2313 0.1589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5452.46624231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.67590595
PAW double counting = 1450785.65993141 -1450379.78798129
entropy T*S EENTRO = -0.01751467
eigenvalues EBANDS = -1304.52289453
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 643.16889096 eV
energy without entropy = 643.18640563 energy(sigma->0) = 643.17472918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 916
total energy-change (2. order) :-0.4119720E+01 (-0.3305158E+00)
number of electron 168.0000071 magnetization
augmentation part -1.2736654 magnetization
Broyden mixing:
rms(total) = 0.49764E+02 rms(broyden)= 0.49764E+02
rms(prec ) = 0.49875E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5737
1.1677 1.1105 1.1105 0.8292 0.8292 0.8293 0.8293 0.8058 0.7000 0.7000
0.5203 0.5203 0.4356 0.4356 0.3788 0.3788 0.3419 0.3419 0.2262 0.2269
0.1540 0.1628 0.1596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5455.40919645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.06611363
PAW double counting = 1434387.79208223 -1433982.05259051
entropy T*S EENTRO = -0.00359878
eigenvalues EBANDS = -1305.97132597
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 639.04917055 eV
energy without entropy = 639.05276934 energy(sigma->0) = 639.05037015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) : 0.1952144E+02 (-0.3504433E+00)
number of electron 168.0000066 magnetization
augmentation part -1.0865356 magnetization
Broyden mixing:
rms(total) = 0.47627E+02 rms(broyden)= 0.47627E+02
rms(prec ) = 0.47736E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6033
1.1169 1.1169 1.0074 1.0074 0.8419 0.8419 0.8624 0.8624 0.7565 0.7565
0.7996 0.5671 0.5671 0.4228 0.4228 0.4021 0.4021 0.3624 0.3624 0.2991
0.2254 0.1540 0.1628 0.1600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5436.60760423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 79.33345912
PAW double counting = 1455146.35097739 -1454739.81655569
entropy T*S EENTRO = -0.01291747
eigenvalues EBANDS = -1303.30443443
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 658.57061110 eV
energy without entropy = 658.58352857 energy(sigma->0) = 658.57491692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) : 0.2970261E+02 (-0.1839629E+01)
number of electron 168.0000063 magnetization
augmentation part -0.6820104 magnetization
Broyden mixing:
rms(total) = 0.38773E+02 rms(broyden)= 0.38773E+02
rms(prec ) = 0.38861E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6429
1.1782 1.1782 1.1476 1.1476 0.9795 0.9795 0.8859 0.8859 0.7816 0.7816
0.7378 0.6617 0.6617 0.4857 0.4857 0.4318 0.4318 0.4149 0.4149 0.3492
0.3492 0.2259 0.1540 0.1628 0.1600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5417.58682564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 75.98443087
PAW double counting = 1669157.65062883 -1668749.66515713
entropy T*S EENTRO = -0.01631460
eigenvalues EBANDS = -1290.72123224
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 688.27321649 eV
energy without entropy = 688.28953109 energy(sigma->0) = 688.27865469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) : 0.6538417E+01 (-0.5096107E+01)
number of electron 168.0000065 magnetization
augmentation part -1.3431337 magnetization
Broyden mixing:
rms(total) = 0.30138E+02 rms(broyden)= 0.30138E+02
rms(prec ) = 0.30289E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6190
1.0787 1.0787 1.1513 1.1513 0.8368 0.8368 0.8487 0.8487 0.8318 0.8318
0.5360 0.7667 0.6263 0.6263 0.4741 0.4741 0.4283 0.4283 0.4183 0.4183
0.3500 0.3500 0.2259 0.1540 0.1628 0.1600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5448.98160116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.48494804
PAW double counting = 1919489.67569941 -1919078.95042913
entropy T*S EENTRO = -0.04727384
eigenvalues EBANDS = -1253.99739603
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 694.81163369 eV
energy without entropy = 694.85890753 energy(sigma->0) = 694.82739164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.4432305E+01 (-0.9047294E+00)
number of electron 168.0000063 magnetization
augmentation part -1.6797790 magnetization
Broyden mixing:
rms(total) = 0.32050E+02 rms(broyden)= 0.32050E+02
rms(prec ) = 0.32189E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6260
1.1816 1.1604 1.1604 1.0358 1.0358 0.8549 0.8549 0.8250 0.8250 0.8552
0.8552 0.7536 0.6373 0.6373 0.4779 0.4779 0.4285 0.4285 0.4152 0.4152
0.3499 0.3499 0.2260 0.1540 0.1628 0.1600 0.1851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5452.54613823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 75.45283209
PAW double counting = 1733554.59833058 -1733144.91594839
entropy T*S EENTRO = -0.03947021
eigenvalues EBANDS = -1254.79796310
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 690.37932913 eV
energy without entropy = 690.41879934 energy(sigma->0) = 690.39248587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.1089148E+02 (-0.7964856E+00)
number of electron 168.0000064 magnetization
augmentation part -1.6686593 magnetization
Broyden mixing:
rms(total) = 0.36215E+02 rms(broyden)= 0.36215E+02
rms(prec ) = 0.36372E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6341
1.2883 1.1740 1.1740 1.1699 1.1699 0.9160 0.9160 0.8852 0.8852 0.8114
0.8114 0.7463 0.6519 0.6519 0.4769 0.4769 0.4289 0.4289 0.4121 0.4121
0.3499 0.3499 0.2259 0.1540 0.1628 0.1600 0.2325 0.2325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5463.24953443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 76.68786093
PAW double counting = 1543940.28774721 -1543531.34407001
entropy T*S EENTRO = 0.00206026
eigenvalues EBANDS = -1255.52390005
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 679.48785031 eV
energy without entropy = 679.48579005 energy(sigma->0) = 679.48716355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.3449959E+01 (-0.2449874E+00)
number of electron 168.0000066 magnetization
augmentation part -1.7683784 magnetization
Broyden mixing:
rms(total) = 0.39472E+02 rms(broyden)= 0.39472E+02
rms(prec ) = 0.39609E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6424
1.3969 1.2911 1.2911 1.1811 1.1811 0.9625 0.9625 0.9084 0.9084 0.8183
0.8183 0.7581 0.6510 0.6510 0.4710 0.4710 0.4252 0.4252 0.4022 0.4022
0.3602 0.3602 0.3241 0.3241 0.2259 0.1540 0.1628 0.1600 0.1809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5466.18961323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 77.46123648
PAW double counting = 1448305.20357727 -1447896.70518601
entropy T*S EENTRO = -0.02319955
eigenvalues EBANDS = -1256.33661040
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 676.03789096 eV
energy without entropy = 676.06109051 energy(sigma->0) = 676.04562415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.7021022E+01 (-0.1722335E+00)
number of electron 168.0000067 magnetization
augmentation part -1.8412173 magnetization
Broyden mixing:
rms(total) = 0.44805E+02 rms(broyden)= 0.44805E+02
rms(prec ) = 0.44924E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6508
1.5123 1.3593 1.3593 1.1896 1.1896 0.9890 0.9890 0.9129 0.9129 0.8610
0.8610 0.7687 0.6424 0.6424 0.4143 0.4143 0.4693 0.4693 0.4258 0.4258
0.4020 0.4020 0.3464 0.3464 0.2259 0.2573 0.2573 0.1540 0.1628 0.1600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5476.77034317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 78.95954546
PAW double counting = 1307141.64666587 -1306734.03480759
entropy T*S EENTRO = -0.04089313
eigenvalues EBANDS = -1253.37098463
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 669.01686921 eV
energy without entropy = 669.05776234 energy(sigma->0) = 669.03050025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.1588078E+01 (-0.9977477E-01)
number of electron 168.0000067 magnetization
augmentation part -1.9510332 magnetization
Broyden mixing:
rms(total) = 0.47213E+02 rms(broyden)= 0.47213E+02
rms(prec ) = 0.47325E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6869
1.6825 1.3745 1.3745 1.1938 1.1938 1.0377 1.0377 1.1341 1.1341 0.7603
0.7603 0.6735 0.6735 0.6805 0.6805 0.7190 0.5186 0.5186 0.4332 0.4332
0.4213 0.4213 0.4069 0.4069 0.3544 0.3544 0.1540 0.1628 0.2259 0.1600
0.2110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5482.74766108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 79.45025714
PAW double counting = 1259527.14457477 -1259119.74043049
entropy T*S EENTRO = 0.01132945
eigenvalues EBANDS = -1249.31696542
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 667.42879076 eV
energy without entropy = 667.41746131 energy(sigma->0) = 667.42501428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) : 0.7383557E+01 (-0.4153159E+01)
number of electron 168.0000035 magnetization
augmentation part -2.0536312 magnetization
Broyden mixing:
rms(total) = 0.33468E+02 rms(broyden)= 0.33468E+02
rms(prec ) = 0.33665E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6873
2.0026 1.3836 1.3836 1.1978 1.1978 1.0474 1.0474 1.1564 1.1564 0.7073
0.7073 0.7197 0.7197 0.7265 0.7265 0.7469 0.5144 0.5144 0.4332 0.4332
0.4339 0.4339 0.3694 0.3694 0.3601 0.3601 0.1540 0.1628 0.1600 0.2259
0.2215 0.2215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5479.49951106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 75.87321259
PAW double counting = 1671654.73071037 -1671244.77512170
entropy T*S EENTRO = -0.00165800
eigenvalues EBANDS = -1244.14297048
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 674.81234812 eV
energy without entropy = 674.81400612 energy(sigma->0) = 674.81290078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.7343201E+01 (-0.1020202E+01)
number of electron 168.0000053 magnetization
augmentation part -1.8627333 magnetization
Broyden mixing:
rms(total) = 0.33910E+02 rms(broyden)= 0.33910E+02
rms(prec ) = 0.34095E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7180
2.8029 1.3759 1.3759 1.3291 1.3291 1.2060 1.2060 1.0637 1.0637 0.7471
0.7471 0.7892 0.7488 0.7488 0.6595 0.6595 0.5117 0.5117 0.4366 0.4366
0.4170 0.4170 0.4237 0.4237 0.3669 0.3669 0.3071 0.3071 0.2259 0.1540
0.1628 0.1600 0.2129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5494.57630155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 77.38179165
PAW double counting = 1540803.03903936 -1540394.04227436
entropy T*S EENTRO = 0.00640671
eigenvalues EBANDS = -1236.96720113
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 667.46914708 eV
energy without entropy = 667.46274037 energy(sigma->0) = 667.46701151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1052
total energy-change (2. order) :-0.3512998E+02 (-0.2466284E+01)
number of electron 168.0000058 magnetization
augmentation part -1.9333145 magnetization
Broyden mixing:
rms(total) = 0.43989E+02 rms(broyden)= 0.43989E+02
rms(prec ) = 0.44132E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7037
1.5787 1.5787 1.3504 1.3504 1.2000 1.2000 1.0491 1.0491 1.2164 1.2164
0.7798 0.7798 0.8323 0.7575 0.7575 0.6130 0.6130 0.5288 0.5288 0.5076
0.4326 0.4326 0.4453 0.4453 0.3976 0.3653 0.3653 0.3182 0.3182 0.1540
0.1628 0.2259 0.1600 0.2143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5548.03401277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.17968277
PAW double counting = 1278413.46285447 -1278007.28635662
entropy T*S EENTRO = 0.01084499
eigenvalues EBANDS = -1221.62152810
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 632.33917115 eV
energy without entropy = 632.32832616 energy(sigma->0) = 632.33555615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1304
total energy-change (2. order) : 0.7008908E+02 (-0.9169790E+01)
number of electron 168.0000007 magnetization
augmentation part -0.9467199 magnetization
Broyden mixing:
rms(total) = 0.23206E+02 rms(broyden)= 0.23206E+02
rms(prec ) = 0.23424E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7266
2.0869 2.0869 1.3666 1.3666 1.2108 1.2108 1.0659 1.0659 1.2244 1.2244
0.7918 0.7918 0.8002 0.8002 0.7607 0.5832 0.5832 0.5407 0.5407 0.4328
0.4328 0.4636 0.4636 0.4478 0.4478 0.3633 0.3633 0.3368 0.3368 0.3220
0.2259 0.1540 0.1628 0.1600 0.2148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5446.79808849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.75529877
PAW double counting = 1924624.60711623 -1924213.58943448
entropy T*S EENTRO = 0.01361130
eigenvalues EBANDS = -1246.18794050
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 702.42824923 eV
energy without entropy = 702.41463793 energy(sigma->0) = 702.42371213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.1109373E+02 (-0.2136125E+02)
number of electron 167.9999995 magnetization
augmentation part -0.2179229 magnetization
Broyden mixing:
rms(total) = 0.16363E+02 rms(broyden)= 0.16362E+02
rms(prec ) = 0.16664E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7310
2.2182 2.2182 1.3679 1.3679 1.2118 1.2118 1.0707 1.0707 1.1512 1.1512
0.8049 0.8049 0.9345 0.9345 0.5682 0.5682 0.5437 0.5437 0.6448 0.4920
0.4920 0.4333 0.4333 0.5059 0.4489 0.4489 0.4158 0.3552 0.3552 0.3153
0.3153 0.2259 0.1540 0.1628 0.1600 0.2145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5375.99401499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.46357895
PAW double counting = 2692308.77812715 -2691895.55250888
entropy T*S EENTRO = -0.01786657
eigenvalues EBANDS = -1323.97047816
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 691.33452391 eV
energy without entropy = 691.35239047 energy(sigma->0) = 691.34047943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.8343287E+02 (-0.1492172E+02)
number of electron 167.9999997 magnetization
augmentation part 0.9332834 magnetization
Broyden mixing:
rms(total) = 0.28175E+02 rms(broyden)= 0.28175E+02
rms(prec ) = 0.28714E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7134
2.2065 2.2065 1.3680 1.3680 1.2110 1.2110 1.0703 1.0703 1.1393 1.1393
0.8029 0.8029 0.8951 0.8951 0.5721 0.5721 0.6734 0.4939 0.4939 0.5134
0.5134 0.5405 0.4326 0.4326 0.4495 0.4495 0.4100 0.3522 0.3522 0.3145
0.3145 0.1540 0.1628 0.1600 0.2259 0.2139 0.2139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5337.85889376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.32276720
PAW double counting = 3323571.71186339 -3323157.67159796
entropy T*S EENTRO = -0.00877540
eigenvalues EBANDS = -1443.22139982
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 607.90165004 eV
energy without entropy = 607.91042544 energy(sigma->0) = 607.90457518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.1069963E+02 (-0.3043169E+01)
number of electron 168.0000002 magnetization
augmentation part 1.1201018 magnetization
Broyden mixing:
rms(total) = 0.32932E+02 rms(broyden)= 0.32932E+02
rms(prec ) = 0.33356E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7042
2.1862 2.1862 1.3680 1.3680 1.2099 1.2099 1.0691 1.0691 1.1425 1.1425
0.7872 0.7872 0.8835 0.8835 0.5801 0.5801 0.4979 0.4979 0.5243 0.5243
0.5743 0.5631 0.4322 0.4322 0.4492 0.4492 0.4343 0.3657 0.3657 0.3382
0.3382 0.3005 0.3005 0.1540 0.1628 0.1600 0.2259 0.2145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5323.56967062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 61.56803773
PAW double counting = 3542899.43718862 -3542485.30935742
entropy T*S EENTRO = 0.01307259
eigenvalues EBANDS = -1467.56494018
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 597.20201713 eV
energy without entropy = 597.18894454 energy(sigma->0) = 597.19765960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.3735654E+01 (-0.4333315E+00)
number of electron 168.0000007 magnetization
augmentation part 1.4165813 magnetization
Broyden mixing:
rms(total) = 0.34107E+02 rms(broyden)= 0.34107E+02
rms(prec ) = 0.34484E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6995
2.2188 2.2188 1.3680 1.3680 1.2116 1.2116 1.0705 1.0705 1.1303 1.1303
0.8001 0.8001 0.8994 0.8994 0.3020 0.5793 0.5793 0.5366 0.5366 0.5233
0.5233 0.5683 0.5683 0.4328 0.4328 0.4558 0.4558 0.4430 0.3715 0.3715
0.3488 0.3488 0.2938 0.2938 0.1540 0.1628 0.1600 0.2259 0.2145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5307.06315138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 60.75762094
PAW double counting = 3641094.95657333 -3640681.01179010
entropy T*S EENTRO = 0.03480203
eigenvalues EBANDS = -1486.83537799
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 593.46636323 eV
energy without entropy = 593.43156120 energy(sigma->0) = 593.45476255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1108
total energy-change (2. order) : 0.4436253E+01 (-0.9068644E-01)
number of electron 168.0000009 magnetization
augmentation part 1.4806766 magnetization
Broyden mixing:
rms(total) = 0.34343E+02 rms(broyden)= 0.34343E+02
rms(prec ) = 0.34694E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6913
2.2104 2.2104 1.3680 1.3680 1.2107 1.2107 1.0696 1.0696 1.1283 1.1283
0.7930 0.7930 0.9016 0.9016 0.5717 0.5717 0.4045 0.4045 0.4952 0.4952
0.5732 0.5732 0.5214 0.5214 0.4327 0.4327 0.4544 0.4544 0.4407 0.3669
0.3669 0.3538 0.3538 0.2927 0.2927 0.1540 0.1628 0.1600 0.2259 0.2146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5314.77954511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 61.34417354
PAW double counting = 3665759.88941827 -3665345.75112592
entropy T*S EENTRO = 0.02584224
eigenvalues EBANDS = -1475.45383315
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 597.90261627 eV
energy without entropy = 597.87677403 energy(sigma->0) = 597.89400219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.2700790E+01 (-0.2732188E+00)
number of electron 168.0000020 magnetization
augmentation part 1.9075551 magnetization
Broyden mixing:
rms(total) = 0.33946E+02 rms(broyden)= 0.33946E+02
rms(prec ) = 0.34270E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6780
2.2169 2.2169 1.3679 1.3679 1.2114 1.2114 1.0703 1.0703 1.1267 1.1267
0.7950 0.7950 0.9017 0.9017 0.3694 0.5762 0.5762 0.5029 0.5029 0.5223
0.5223 0.5764 0.5764 0.4325 0.4325 0.4528 0.4528 0.2752 0.2752 0.4333
0.3663 0.3663 0.3522 0.3522 0.2915 0.2915 0.1540 0.1628 0.1600 0.2259
0.2146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5296.48461698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 60.22047751
PAW double counting = 3645937.78890128 -3645524.01760365
entropy T*S EENTRO = -0.02249232
eigenvalues EBANDS = -1494.91052549
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 595.20182675 eV
energy without entropy = 595.22431907 energy(sigma->0) = 595.20932419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) :-0.8700641E+04 (-0.8488589E+04)
number of electron 167.9999906 magnetization
augmentation part 1.9838644 magnetization
Broyden mixing:
rms(total) = 0.33602E+02 rms(broyden)= 0.33514E+02
rms(prec ) = 0.34004E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6612
2.2173 2.2173 1.3679 1.3679 1.2114 1.2114 1.0703 1.0703 1.1238 1.1238
0.9069 0.9069 0.7948 0.7948 0.3444 0.5736 0.5736 0.4937 0.4937 0.5767
0.5767 0.5224 0.5224 0.4325 0.4325 0.4526 0.4526 0.2838 0.2838 0.4311
0.3663 0.3663 0.3524 0.3524 0.0010 0.2917 0.2917 0.1540 0.1628 0.1600
0.2259 0.2146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5295.71352661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 60.15900559
PAW double counting = 3645074.91992833 -3644661.17860885
entropy T*S EENTRO = -0.01602409
eigenvalues EBANDS = -10196.23724006
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8105.43877929 eV
energy without entropy = -8105.42275520 energy(sigma->0) = -8105.43343793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) : 0.8714773E+04 (-0.8829748E+03)
number of electron 168.0000019 magnetization
augmentation part 2.1783894 magnetization
Broyden mixing:
rms(total) = 0.34146E+02 rms(broyden)= 0.34092E+02
rms(prec ) = 0.34407E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6556
2.1937 2.1937 1.3679 1.3679 1.2116 1.2116 1.0714 1.0714 1.0032 1.0032
1.0045 1.0045 0.8196 0.8196 0.5377 0.5989 0.5989 0.5771 0.5771 0.5393
0.5393 0.5438 0.5438 0.4326 0.4326 0.4621 0.4621 0.1210 0.4337 0.3741
0.3741 0.3514 0.3514 0.2933 0.2933 0.0077 0.1540 0.1628 0.1600 0.2259
0.2146 0.2421 0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5296.28216714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.30668942
PAW double counting = 3671862.14174380 -3671448.41652014
entropy T*S EENTRO = -0.04586225
eigenvalues EBANDS = -1486.99759913
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 609.33397096 eV
energy without entropy = 609.37983321 energy(sigma->0) = 609.34925837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.1793092E+02 (-0.1133479E+02)
number of electron 168.0000016 magnetization
augmentation part 1.6743652 magnetization
Broyden mixing:
rms(total) = 0.33234E+02 rms(broyden)= 0.33231E+02
rms(prec ) = 0.33716E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6561
2.1719 2.1719 1.3674 1.3674 1.2118 1.2118 1.0715 1.0715 1.0029 1.0029
0.9417 0.9417 0.8516 0.8516 0.7005 0.6477 0.6477 0.5871 0.5871 0.2777
0.5425 0.5425 0.5653 0.5653 0.4326 0.4326 0.4680 0.4680 0.4269 0.4269
0.4302 0.3540 0.3540 0.3093 0.3093 0.2029 0.2029 0.1540 0.1628 0.1600
0.0081 0.2147 0.2259 0.2259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5296.62383954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 60.98681937
PAW double counting = 3595302.26537029 -3594888.13736781
entropy T*S EENTRO = -0.00190673
eigenvalues EBANDS = -1499.71371062
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 591.40305137 eV
energy without entropy = 591.40495810 energy(sigma->0) = 591.40368695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1156
total energy-change (2. order) : 0.6398767E+01 (-0.3227722E+01)
number of electron 168.0000021 magnetization
augmentation part 1.6041060 magnetization
Broyden mixing:
rms(total) = 0.31727E+02 rms(broyden)= 0.31727E+02
rms(prec ) = 0.32325E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6411
1.9988 1.9988 1.9534 1.3480 1.3480 0.9075 1.0514 1.0514 0.7586 0.7586
0.8809 0.8809 0.2691 0.7059 0.7059 0.3850 0.3850 0.6858 0.6858 0.5345
0.5345 0.5824 0.0084 0.4691 0.4691 0.2866 0.2866 0.1282 0.1282 0.4535
0.2711 0.2711 0.2008 0.2008 0.3859 0.3859 0.3134 0.3134 0.3301 0.3301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5292.41324042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 60.50877926
PAW double counting = 3425209.96263345 -3424795.78885692
entropy T*S EENTRO = -0.00079766
eigenvalues EBANDS = -1497.09438589
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 597.80181821 eV
energy without entropy = 597.80261587 energy(sigma->0) = 597.80208410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1036
total energy-change (2. order) :-0.3762110E+03 (-0.3476542E+03)
number of electron 168.0000072 magnetization
augmentation part -1.5405778 magnetization
Broyden mixing:
rms(total) = 0.50594E+02 rms(broyden)= 0.50594E+02
rms(prec ) = 0.51055E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6272
1.9969 1.9969 1.9574 1.3575 1.3575 0.9448 1.0416 1.0416 0.7732 0.7732
0.8666 0.8666 0.7337 0.7337 0.2558 0.6796 0.6796 0.3797 0.3797 0.5332
0.5332 0.5808 0.4687 0.4687 0.0082 0.0311 0.2804 0.2804 0.4534 0.3902
0.3902 0.1296 0.1296 0.2885 0.2885 0.1994 0.1994 0.3162 0.3162 0.3077
0.3077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5926.35624711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 118.36747252
PAW double counting = 467061.42044366 -466645.77892497
entropy T*S EENTRO = -0.01478867
eigenvalues EBANDS = -1298.67481654
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 221.59082529 eV
energy without entropy = 221.60561396 energy(sigma->0) = 221.59575484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.1549153E+01 (-0.2369751E+02)
number of electron 168.0000091 magnetization
augmentation part -1.5852169 magnetization
Broyden mixing:
rms(total) = 0.50735E+02 rms(broyden)= 0.50735E+02
rms(prec ) = 0.51189E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6163
1.9893 1.9893 1.9568 1.3425 1.3425 1.0043 1.0405 1.0405 0.7951 0.7951
0.8633 0.8633 0.7382 0.7382 0.2446 0.6824 0.6824 0.3838 0.3838 0.5344
0.5344 0.5822 0.4685 0.4685 0.0083 0.0767 0.0767 0.2714 0.2714 0.4516
0.3969 0.3969 0.1300 0.1300 0.2869 0.2869 0.1997 0.1997 0.3270 0.3270
0.3214 0.2610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5894.66705203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 115.43083216
PAW double counting = 494287.77429093 -493874.28567002
entropy T*S EENTRO = 0.03241567
eigenvalues EBANDS = -1326.87083036
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 220.04167275 eV
energy without entropy = 220.00925708 energy(sigma->0) = 220.03086753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) :-0.3204085E+04 (-0.1918315E+04)
number of electron 168.0000073 magnetization
augmentation part -3.1937232 magnetization
Broyden mixing:
rms(total) = 0.15989E+03 rms(broyden)= 0.15989E+03
rms(prec ) = 0.16005E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6014
1.9791 1.9791 1.9593 1.3192 1.3192 1.0093 1.0346 1.0346 0.8066 0.8066
0.8582 0.8582 0.7454 0.7454 0.2459 0.6804 0.6804 0.3864 0.3864 0.5354
0.5354 0.5820 0.4695 0.4695 0.0083 0.0006 0.0817 0.0817 0.2715 0.2715
0.4514 0.3981 0.3981 0.2858 0.2858 0.1315 0.1315 0.1994 0.1994 0.3265
0.3265 0.3223 0.2611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5891.54039122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 114.46022591
PAW double counting = 509230.83785639 -509021.29418593
entropy T*S EENTRO = 0.02376014
eigenvalues EBANDS = -4329.15855214
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2984.04360046 eV
energy without entropy = -2984.06736059 energy(sigma->0) = -2984.05152050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1084402E+06 (-0.2720640E+07)
number of electron 168.0000079 magnetization
augmentation part -1.0933595 magnetization
Broyden mixing:
rms(total) = 0.20954E+03 rms(broyden)= 0.20954E+03
rms(prec ) = 0.20964E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5872
1.9714 1.9714 1.9615 1.3091 1.3091 1.0095 1.0334 1.0334 0.8085 0.8085
0.8622 0.8622 0.7443 0.7443 0.2463 0.6802 0.6802 0.3883 0.3883 0.5355
0.5355 0.5801 0.4692 0.4692 0.0083 0.0020 0.0020 0.0851 0.0851 0.2712
0.2712 0.4518 0.3986 0.3986 0.1301 0.1301 0.2855 0.2855 0.1996 0.1996
0.3265 0.3265 0.3201 0.2599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5892.54754943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 114.36710736
PAW double counting = 513489.15032819 -407966.59911832
entropy T*S EENTRO = 0.00420015
eigenvalues EBANDS = -1200.89078483
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 105456.11186951 eV
energy without entropy = 105456.10766936 energy(sigma->0) = 105456.11046946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.1053518E+06 (-0.2744126E+03)
number of electron 168.0000083 magnetization
augmentation part -2.5653049 magnetization
Broyden mixing:
rms(total) = 0.52890E+02 rms(broyden)= 0.52889E+02
rms(prec ) = 0.53305E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5586
2.1857 2.1857 1.8353 1.0958 1.0958 1.1502 1.1502 1.0517 0.8321 0.8321
0.2695 0.4084 0.4084 0.6194 0.6194 0.5807 0.5807 0.3997 0.3997 0.0900
0.4217 0.4217 0.4861 0.4488 0.2576 0.2576 0.2852 0.2852 0.3272 0.3272
0.3091 0.1188 0.1188 0.1936 0.1570 0.0861 0.0431 0.0050 0.0016 0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5892.62470226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 114.79026375
PAW double counting = 513565.34908552 -513164.13894837
entropy T*S EENTRO = 0.01307725
eigenvalues EBANDS = -1431.67377554
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 104.34268675 eV
energy without entropy = 104.32960950 energy(sigma->0) = 104.33832767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1332
total energy-change (2. order) : 0.4588884E+03 (-0.1425715E+03)
number of electron 168.0000089 magnetization
augmentation part -2.1777252 magnetization
Broyden mixing:
rms(total) = 0.19779E+02 rms(broyden)= 0.19778E+02
rms(prec ) = 0.20349E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5556
2.1866 2.1866 1.7513 0.9833 0.9833 1.1601 1.1601 1.0617 0.8252 0.8252
0.3341 0.4496 0.4496 0.6490 0.6490 0.6508 0.5288 0.5288 0.3996 0.3996
0.0801 0.1430 0.1430 0.4847 0.4453 0.4453 0.2386 0.2386 0.0121 0.0016
0.0016 0.3552 0.3552 0.1143 0.1143 0.3059 0.3059 0.1689 0.1689 0.2473
0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5646.07283951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.74300552
PAW double counting = 2550615.85392871 -2550201.81195426
entropy T*S EENTRO = 0.00937372
eigenvalues EBANDS = -1205.11810779
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 563.23109279 eV
energy without entropy = 563.22171908 energy(sigma->0) = 563.22796822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) :-0.5141162E+02 (-0.5706005E+02)
number of electron 168.0000009 magnetization
augmentation part -0.2051070 magnetization
Broyden mixing:
rms(total) = 0.18278E+02 rms(broyden)= 0.18277E+02
rms(prec ) = 0.18772E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5605
2.1373 2.1373 1.6048 1.6048 0.9832 0.9832 1.0292 1.0292 0.8349 0.8349
0.3342 0.4816 0.4816 0.7846 0.6791 0.6791 0.3898 0.3898 0.4987 0.4987
0.0793 0.1618 0.1618 0.4866 0.4746 0.4746 0.2541 0.2541 0.3970 0.3970
0.0114 0.0016 0.0016 0.3264 0.3026 0.3026 0.2562 0.2562 0.1055 0.1055
0.1683 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5588.94043292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.90411099
PAW double counting = 2082363.28625180 -2081949.21198626
entropy T*S EENTRO = 0.01090408
eigenvalues EBANDS = -1314.85706050
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 511.81947358 eV
energy without entropy = 511.80856951 energy(sigma->0) = 511.81583889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) :-0.8269391E+02 (-0.2379696E+02)
number of electron 168.0000017 magnetization
augmentation part 1.0037990 magnetization
Broyden mixing:
rms(total) = 0.17549E+02 rms(broyden)= 0.17548E+02
rms(prec ) = 0.18219E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5692
2.1858 2.0210 2.0210 1.6270 1.0065 1.0065 0.9979 0.9979 0.8510 0.8510
0.3686 0.4835 0.4835 0.7239 0.7239 0.5985 0.5985 0.5331 0.5331 0.4717
0.4717 0.0861 0.1651 0.1651 0.4990 0.4464 0.4464 0.2328 0.2328 0.2565
0.2565 0.3368 0.3368 0.3176 0.2960 0.2960 0.1734 0.1618 0.0999 0.0999
0.0110 0.0016 0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5554.32077391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.49217715
PAW double counting = 1896944.55079978 -1896531.91466922
entropy T*S EENTRO = -0.00453531
eigenvalues EBANDS = -1430.30512488
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 429.12556002 eV
energy without entropy = 429.13009534 energy(sigma->0) = 429.12707179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.3876843E+02 (-0.1228516E+02)
number of electron 168.0000039 magnetization
augmentation part -0.4180041 magnetization
Broyden mixing:
rms(total) = 0.16985E+02 rms(broyden)= 0.16984E+02
rms(prec ) = 0.17693E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5570
2.2172 1.9993 1.9312 1.5265 1.0110 1.0110 0.9697 0.9697 0.8468 0.8468
0.8813 0.5426 0.5426 0.3502 0.6827 0.6827 0.4927 0.4927 0.5059 0.5059
0.5339 0.5339 0.4468 0.4468 0.0946 0.1416 0.1416 0.2669 0.2669 0.2147
0.2147 0.3363 0.3363 0.3109 0.2959 0.2959 0.1739 0.1636 0.1090 0.1090
0.0525 0.0092 0.0016 0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5610.99210345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 92.96593681
PAW double counting = 1830852.39763471 -1830439.52059817
entropy T*S EENTRO = -0.01084191
eigenvalues EBANDS = -1417.11058623
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 390.35712815 eV
energy without entropy = 390.36797006 energy(sigma->0) = 390.36074212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.6103504E+00 (-0.1564412E+01)
number of electron 168.0000037 magnetization
augmentation part -0.4317608 magnetization
Broyden mixing:
rms(total) = 0.17011E+02 rms(broyden)= 0.17011E+02
rms(prec ) = 0.17724E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5783
2.7610 2.2321 1.9594 1.5011 1.5011 0.9719 0.9719 1.0152 0.8787 0.8787
0.7245 0.7245 0.4452 0.4452 0.5299 0.5299 0.4581 0.4581 0.2077 0.4508
0.3815 0.3299 0.3299 0.2403 0.2403 0.3044 0.2543 0.2543 0.1431 0.1431
0.1856 0.1856 0.0914 0.0914 0.1764 0.0931 0.0318 0.0063 0.0016 0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5611.15770774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 92.97474346
PAW double counting = 1834982.45595578 -1834569.56555178
entropy T*S EENTRO = -0.01544453
eigenvalues EBANDS = -1417.57290380
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 389.74677779 eV
energy without entropy = 389.76222232 energy(sigma->0) = 389.75192596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.1850141E+03 (-0.1912792E+02)
number of electron 168.0000119 magnetization
augmentation part -0.2402445 magnetization
Broyden mixing:
rms(total) = 0.19815E+02 rms(broyden)= 0.19814E+02
rms(prec ) = 0.20527E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5857
2.7744 2.1033 2.1033 1.6775 1.6775 0.9877 0.9877 1.0232 0.8101 0.8101
0.7265 0.7265 0.4705 0.4705 0.5603 0.5603 0.5515 0.2207 0.4353 0.4353
0.2993 0.2993 0.4003 0.3237 0.3237 0.3490 0.3064 0.2533 0.2533 0.1228
0.1228 0.1705 0.1705 0.1767 0.0326 0.1137 0.1137 0.0598 0.0016 0.0016
0.0066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5703.92728650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 100.09007090
PAW double counting = 2033281.14438812 -2032868.86158481
entropy T*S EENTRO = -0.00764825
eigenvalues EBANDS = -1516.33294967
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 204.73267619 eV
energy without entropy = 204.74032444 energy(sigma->0) = 204.73522560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) : 0.1311551E+02 (-0.1775559E+02)
number of electron 168.0000118 magnetization
augmentation part 0.2381799 magnetization
Broyden mixing:
rms(total) = 0.21881E+02 rms(broyden)= 0.21881E+02
rms(prec ) = 0.22569E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5765
2.5278 1.9978 1.9282 1.9282 1.4879 1.4879 0.9064 0.9064 0.8206 0.8206
0.7084 0.7084 0.5335 0.5335 0.5750 0.5750 0.4335 0.4335 0.1682 0.2975
0.2975 0.4813 0.4131 0.4131 0.3427 0.3427 0.3317 0.1228 0.1228 0.2689
0.2689 0.0275 0.1934 0.1934 0.1615 0.1615 0.1125 0.1125 0.0542 0.0016
0.0016 0.0081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5627.49213549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.21038284
PAW double counting = 2222251.03843620 -2221839.46185276
entropy T*S EENTRO = 0.00077582
eigenvalues EBANDS = -1575.07510850
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 217.84818451 eV
energy without entropy = 217.84740869 energy(sigma->0) = 217.84792591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) : 0.1099400E+03 (-0.1540636E+02)
number of electron 168.0000115 magnetization
augmentation part 0.2931307 magnetization
Broyden mixing:
rms(total) = 0.23301E+02 rms(broyden)= 0.23301E+02
rms(prec ) = 0.23854E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5885
2.4810 2.2379 2.2379 1.7944 1.4347 1.4347 0.9531 0.9531 0.8680 0.8680
0.7195 0.7195 0.6005 0.6005 0.4787 0.4787 0.5781 0.5469 0.5469 0.1659
0.3034 0.3034 0.3554 0.3554 0.3985 0.3864 0.1272 0.1272 0.3078 0.3078
0.0301 0.3012 0.2472 0.2472 0.0016 0.0016 0.0065 0.0574 0.1147 0.1147
0.1641 0.1641 0.1843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5595.62925017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.97854545
PAW double counting = 2411965.99801431 -2411553.58523628
entropy T*S EENTRO = -0.01505828
eigenvalues EBANDS = -1496.58653181
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 327.78816962 eV
energy without entropy = 327.80322790 energy(sigma->0) = 327.79318904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) : 0.6532439E+01 (-0.5655835E+01)
number of electron 168.0000115 magnetization
augmentation part 0.5048628 magnetization
Broyden mixing:
rms(total) = 0.24995E+02 rms(broyden)= 0.24995E+02
rms(prec ) = 0.25484E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5965
2.4811 2.2373 2.2373 1.7451 1.4314 1.4314 1.0327 1.0327 0.9218 0.9218
0.7721 0.7721 0.6597 0.6597 0.2567 0.4750 0.4750 0.5693 0.5318 0.5318
0.4178 0.4178 0.3100 0.3100 0.3817 0.3817 0.1250 0.1250 0.3607 0.2888
0.2888 0.3110 0.2577 0.2577 0.1624 0.1624 0.1714 0.1245 0.1245 0.0335
0.0473 0.0069 0.0016 0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5565.86267526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.27722378
PAW double counting = 2520097.65577905 -2519685.28659722
entropy T*S EENTRO = -0.03611925
eigenvalues EBANDS = -1519.05468852
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 334.32060898 eV
energy without entropy = 334.35672823 energy(sigma->0) = 334.33264873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.6709719E+03 (-0.7079419E+03)
number of electron 168.0000071 magnetization
augmentation part 0.0061749 magnetization
Broyden mixing:
rms(total) = 0.25871E+02 rms(broyden)= 0.25776E+02
rms(prec ) = 0.26444E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5828
2.3511 2.2521 2.2521 1.9736 1.3933 1.3933 0.9581 0.9581 0.6095 0.6095
0.7345 0.4887 0.4887 0.6004 0.6004 0.5697 0.5288 0.5288 0.1819 0.3279
0.3279 0.3820 0.3820 0.3873 0.1383 0.1383 0.3210 0.2995 0.1895 0.1895
0.2131 0.2131 0.1489 0.1011 0.0280 0.0280 0.0053 0.0016 0.0016 0.0163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5561.92890739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.38007641
PAW double counting = 2577223.75711362 -2576811.70965320
entropy T*S EENTRO = -0.03379612
eigenvalues EBANDS = -2194.74383028
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -336.65131056 eV
energy without entropy = -336.61751444 energy(sigma->0) = -336.64004518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 1100
total energy-change (2. order) : 0.6517054E+03 (-0.1662524E+04)
number of electron 168.0000037 magnetization
augmentation part -0.6435643 magnetization
Broyden mixing:
rms(total) = 0.23829E+02 rms(broyden)= 0.23764E+02
rms(prec ) = 0.24521E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5911
2.3516 2.2737 2.2737 1.9766 1.3654 1.3654 1.2103 0.9561 0.9561 0.5843
0.5843 0.6360 0.6360 0.4926 0.4926 0.1859 0.5768 0.5036 0.5036 0.3318
0.3318 0.4364 0.4364 0.3722 0.3722 0.3528 0.1416 0.1416 0.1795 0.1795
0.2520 0.2187 0.2114 0.1679 0.1022 0.0278 0.0278 0.0055 0.0016 0.0016
0.0171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5605.05791479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.30102023
PAW double counting = 2537477.10987338 -2537064.26589029
entropy T*S EENTRO = -0.01814448
eigenvalues EBANDS = -1509.64252774
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 315.05410272 eV
energy without entropy = 315.07224719 energy(sigma->0) = 315.06015088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.1880724E+03 (-0.1327666E+02)
number of electron 168.0000066 magnetization
augmentation part -0.7974656 magnetization
Broyden mixing:
rms(total) = 0.23129E+02 rms(broyden)= 0.23126E+02
rms(prec ) = 0.23923E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6008
2.4049 2.2509 2.2509 1.9130 1.6857 1.2506 1.2506 0.9626 0.9626 0.7813
0.7813 0.5507 0.5507 0.5252 0.5252 0.5456 0.5325 0.5325 0.1627 0.4644
0.4644 0.3333 0.3333 0.3845 0.3845 0.4131 0.3552 0.1384 0.1384 0.1799
0.1799 0.2651 0.2158 0.2158 0.1598 0.1073 0.0279 0.0279 0.0154 0.0052
0.0016 0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5706.68492583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 110.28204935
PAW double counting = 2368921.26184450 -2368509.77031906
entropy T*S EENTRO = 0.03768812
eigenvalues EBANDS = -1600.77235202
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 126.98167145 eV
energy without entropy = 126.94398334 energy(sigma->0) = 126.96910875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.2628933E+02 (-0.3849782E+01)
number of electron 168.0000060 magnetization
augmentation part -0.7792480 magnetization
Broyden mixing:
rms(total) = 0.23424E+02 rms(broyden)= 0.23424E+02
rms(prec ) = 0.24274E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5962
2.4227 2.2383 2.2383 1.9136 1.6694 1.2375 1.2375 0.9511 0.9511 0.8682
0.8682 0.5968 0.5968 0.5143 0.5143 0.1554 0.5082 0.5082 0.5488 0.4898
0.4898 0.2801 0.2801 0.3981 0.3981 0.3853 0.3853 0.3474 0.3192 0.1327
0.1327 0.1841 0.1841 0.2149 0.1822 0.1035 0.1035 0.0316 0.0316 0.0048
0.0016 0.0016 0.0145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5726.11246168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 112.39491270
PAW double counting = 2320282.91908843 -2319871.86592029
entropy T*S EENTRO = 0.00633781
eigenvalues EBANDS = -1609.27730385
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 100.69233953 eV
energy without entropy = 100.68600172 energy(sigma->0) = 100.69022692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.7645527E+01 (-0.3174758E+01)
number of electron 168.0000060 magnetization
augmentation part -0.7271972 magnetization
Broyden mixing:
rms(total) = 0.23707E+02 rms(broyden)= 0.23707E+02
rms(prec ) = 0.24553E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5936
2.4333 2.2358 2.2358 1.9213 1.6178 1.2148 1.2148 1.0110 1.0110 0.8637
0.8637 0.6464 0.6464 0.5073 0.5073 0.5205 0.5205 0.5570 0.4933 0.4933
0.1517 0.4324 0.4324 0.2625 0.2625 0.4053 0.3303 0.3303 0.3342 0.1339
0.1339 0.1895 0.1895 0.2265 0.2265 0.2001 0.1697 0.1083 0.0313 0.0313
0.0044 0.0016 0.0016 0.0151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5725.89628469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 112.83127405
PAW double counting = 2314879.81992443 -2314469.17232035
entropy T*S EENTRO = -0.04391344
eigenvalues EBANDS = -1617.11955397
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 93.04681242 eV
energy without entropy = 93.09072587 energy(sigma->0) = 93.06145024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) : 0.2358798E+02 (-0.4782590E+00)
number of electron 168.0000061 magnetization
augmentation part -0.7074388 magnetization
Broyden mixing:
rms(total) = 0.23751E+02 rms(broyden)= 0.23751E+02
rms(prec ) = 0.24572E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6530
2.3216 2.3216 2.1809 2.1809 1.7545 1.7545 1.6200 1.3203 1.3203 0.6658
0.6658 0.6935 0.6935 0.4846 0.4846 0.5742 0.5742 0.3044 0.3044 0.4476
0.4476 0.3652 0.3652 0.3786 0.3786 0.1540 0.1540 0.2394 0.2394 0.0936
0.0936 0.1734 0.1615 0.0874 0.0874 0.0165 0.0075 0.0075 0.0016 0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5707.48757171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 111.48116289
PAW double counting = 2322041.14313693 -2321631.04176026
entropy T*S EENTRO = -0.03422310
eigenvalues EBANDS = -1610.05363733
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 116.63479382 eV
energy without entropy = 116.66901692 energy(sigma->0) = 116.64620152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) : 0.4456637E+03 (-0.1997458E+03)
number of electron 168.0000003 magnetization
augmentation part 0.3169464 magnetization
Broyden mixing:
rms(total) = 0.33760E+02 rms(broyden)= 0.33760E+02
rms(prec ) = 0.34091E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6606
2.3224 2.3224 2.1383 2.1383 1.7697 1.7697 1.6932 1.3011 1.3011 0.9004
0.6943 0.6943 0.5406 0.5406 0.5972 0.5972 0.3813 0.3813 0.4739 0.4739
0.5084 0.5084 0.3979 0.3979 0.3539 0.3539 0.1801 0.1801 0.2459 0.2157
0.0891 0.0891 0.1767 0.1541 0.0794 0.0794 0.0231 0.0082 0.0082 0.0016
0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5339.01201789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 76.52495091
PAW double counting = 4036633.78635800 -4036229.42437121
entropy T*S EENTRO = 0.00925936
eigenvalues EBANDS = -1492.21338518
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 562.29848040 eV
energy without entropy = 562.28922104 energy(sigma->0) = 562.29539395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.3964891E+02 (-0.3792278E+02)
number of electron 167.9999970 magnetization
augmentation part 0.8050686 magnetization
Broyden mixing:
rms(total) = 0.37807E+02 rms(broyden)= 0.37806E+02
rms(prec ) = 0.37988E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6645
2.3484 2.3484 2.0114 1.9849 1.9849 1.7570 1.7570 1.3077 1.3077 1.1566
0.6994 0.6994 0.6695 0.6695 0.5852 0.5852 0.4581 0.4581 0.5258 0.5258
0.3164 0.3164 0.1750 0.1750 0.3509 0.3509 0.3993 0.3993 0.3333 0.3333
0.0835 0.0835 0.2020 0.1898 0.1516 0.0825 0.0825 0.0229 0.0112 0.0079
0.0016 0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5350.26169606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 79.21214827
PAW double counting = 4071174.29599629 -4070777.13023521
entropy T*S EENTRO = -0.05248562
eigenvalues EBANDS = -1516.04184132
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 522.64957276 eV
energy without entropy = 522.70205838 energy(sigma->0) = 522.66706796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.1133154E+03 (-0.1002873E+02)
number of electron 167.9999987 magnetization
augmentation part 0.9080220 magnetization
Broyden mixing:
rms(total) = 0.41829E+02 rms(broyden)= 0.41829E+02
rms(prec ) = 0.42024E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6804
2.5680 2.3018 2.1218 2.0640 2.0640 1.6518 1.6518 1.3328 1.3328 1.2662
0.8332 0.8332 0.7160 0.7160 0.6467 0.6467 0.5429 0.5429 0.4239 0.4239
0.3238 0.3238 0.4621 0.4621 0.3998 0.3998 0.3357 0.3357 0.1617 0.1617
0.2946 0.0847 0.0847 0.1957 0.1957 0.1418 0.0846 0.0846 0.0229 0.0098
0.0082 0.0016 0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5431.52650513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 91.23095263
PAW double counting = 4135304.00737538 -4134915.01632584
entropy T*S EENTRO = 0.03598301
eigenvalues EBANDS = -1552.02502139
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 409.33414506 eV
energy without entropy = 409.29816205 energy(sigma->0) = 409.32215072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.1792367E+03 (-0.9028315E+01)
number of electron 168.0000002 magnetization
augmentation part 0.9684046 magnetization
Broyden mixing:
rms(total) = 0.42832E+02 rms(broyden)= 0.42832E+02
rms(prec ) = 0.43108E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6862
2.4134 2.4134 2.3760 2.1224 1.8348 1.8348 1.6151 1.4498 1.4498 1.1337
0.9268 0.9268 0.6966 0.6966 0.6302 0.6302 0.5576 0.5576 0.3971 0.3971
0.3659 0.3659 0.5396 0.1742 0.1742 0.4472 0.4472 0.3946 0.3946 0.3422
0.3422 0.0755 0.0755 0.2358 0.2070 0.1944 0.1480 0.0820 0.0820 0.0240
0.0097 0.0082 0.0016 0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5579.46265980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.07186301
PAW double counting = 3989397.05721564 -3989017.43069000
entropy T*S EENTRO = 0.00652173
eigenvalues EBANDS = -1589.77250387
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 230.09743311 eV
energy without entropy = 230.09091138 energy(sigma->0) = 230.09525920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.7774388E+02 (-0.2094460E+01)
number of electron 168.0000004 magnetization
augmentation part 1.0338815 magnetization
Broyden mixing:
rms(total) = 0.42911E+02 rms(broyden)= 0.42911E+02
rms(prec ) = 0.43199E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6901
2.2434 2.2434 2.3072 2.3072 1.9935 1.9935 1.3909 1.3909 1.4438 0.8778
0.8778 0.7911 0.7911 0.6073 0.6073 0.5821 0.4669 0.4669 0.5292 0.4921
0.3204 0.3204 0.3601 0.3601 0.3401 0.3401 0.1436 0.1436 0.2160 0.2160
0.0506 0.0506 0.1398 0.1398 0.0279 0.0105 0.0016 0.0016 0.0012 0.0169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5610.83718061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 112.23950152
PAW double counting = 3947813.65815016 -3947439.03310075
entropy T*S EENTRO = -0.00482007
eigenvalues EBANDS = -1636.29668017
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 152.35355649 eV
energy without entropy = 152.35837655 energy(sigma->0) = 152.35516318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) : 0.8960381E+02 (-0.3224924E+01)
number of electron 168.0000006 magnetization
augmentation part 1.1746227 magnetization
Broyden mixing:
rms(total) = 0.37747E+02 rms(broyden)= 0.37747E+02
rms(prec ) = 0.38039E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6981
2.2751 2.2751 2.3291 2.3291 2.0142 2.0142 1.4695 1.3694 1.3694 0.8801
0.8801 0.8132 0.8132 0.7820 0.6102 0.6102 0.5478 0.5478 0.3637 0.3637
0.4709 0.4709 0.4647 0.3514 0.3514 0.3618 0.3241 0.1582 0.1582 0.2154
0.2154 0.1605 0.0584 0.0584 0.0811 0.0197 0.0131 0.0143 0.0143 0.0016
0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5505.68060116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.05810600
PAW double counting = 3582154.76927498 -3581781.38058430
entropy T*S EENTRO = 0.01313735
eigenvalues EBANDS = -1644.44965243
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 241.95736684 eV
energy without entropy = 241.94422949 energy(sigma->0) = 241.95298772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) : 0.1508311E+02 (-0.1002867E+01)
number of electron 168.0000005 magnetization
augmentation part 1.2306113 magnetization
Broyden mixing:
rms(total) = 0.35666E+02 rms(broyden)= 0.35666E+02
rms(prec ) = 0.35973E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6893
2.3271 2.3271 2.2587 2.0720 2.0720 1.8586 1.7733 1.3306 1.3306 0.9106
0.9106 0.8751 0.7958 0.7958 0.6463 0.6463 0.5500 0.5500 0.4804 0.4804
0.3535 0.3535 0.4046 0.4046 0.3680 0.3238 0.3238 0.1596 0.1596 0.2189
0.2189 0.0740 0.0740 0.1942 0.1604 0.1028 0.0352 0.0172 0.0057 0.0057
0.0016 0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5496.20981274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.47441323
PAW double counting = 3570201.64663076 -3569827.40044494
entropy T*S EENTRO = 0.04998243
eigenvalues EBANDS = -1639.14797893
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 257.04047621 eV
energy without entropy = 256.99049378 energy(sigma->0) = 257.02381540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) :-0.1015245E+02 (-0.1474678E+00)
number of electron 168.0000005 magnetization
augmentation part 1.2165435 magnetization
Broyden mixing:
rms(total) = 0.34544E+02 rms(broyden)= 0.34544E+02
rms(prec ) = 0.34865E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7002
2.3257 2.3257 2.2825 2.0731 2.0731 1.8940 1.7761 1.3472 1.3472 0.8888
0.8888 0.8200 0.8200 0.8423 0.6283 0.6283 0.6728 0.6728 0.5571 0.5571
0.4187 0.4187 0.5030 0.5030 0.3833 0.3653 0.3653 0.2399 0.2399 0.2437
0.2437 0.1359 0.1359 0.0702 0.0702 0.1106 0.1623 0.0410 0.0183 0.0077
0.0077 0.0016 0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5505.52314550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.42322084
PAW double counting = 3520453.00215001 -3520079.76053296
entropy T*S EENTRO = 0.05563416
eigenvalues EBANDS = -1639.93698376
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 246.88802919 eV
energy without entropy = 246.83239502 energy(sigma->0) = 246.86948446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) : 0.9072567E+01 (-0.5943201E+00)
number of electron 168.0000005 magnetization
augmentation part 1.1597013 magnetization
Broyden mixing:
rms(total) = 0.34252E+02 rms(broyden)= 0.34252E+02
rms(prec ) = 0.34569E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7302
2.3915 2.2837 2.2837 2.1181 2.1181 1.7804 1.7804 1.4433 1.4433 1.3565
1.3565 0.8917 0.8917 0.7994 0.7994 0.8144 0.6373 0.6373 0.5652 0.5652
0.5300 0.5300 0.4539 0.4539 0.3115 0.3115 0.3603 0.3603 0.3412 0.3412
0.1468 0.1468 0.2030 0.2030 0.0684 0.0684 0.1756 0.0997 0.0330 0.0128
0.0085 0.0085 0.0016 0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5518.54439604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.35203726
PAW double counting = 3460430.32754836 -3460057.09416968
entropy T*S EENTRO = 0.06356831
eigenvalues EBANDS = -1616.77167828
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 255.96059633 eV
energy without entropy = 255.89702802 energy(sigma->0) = 255.93940689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 1084
total energy-change (2. order) : 0.2325609E+02 (-0.3733236E+00)
number of electron 168.0000006 magnetization
augmentation part 1.1863624 magnetization
Broyden mixing:
rms(total) = 0.34794E+02 rms(broyden)= 0.34794E+02
rms(prec ) = 0.35103E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7340
2.4404 2.3385 2.3385 2.2192 1.9246 1.9246 1.8126 1.8126 0.9919 0.9919
0.9015 0.9015 0.7737 0.6699 0.6699 0.5982 0.5982 0.5312 0.5312 0.5228
0.5228 0.2212 0.2212 0.5004 0.4694 0.3577 0.2838 0.2838 0.2086 0.2086
0.2115 0.1607 0.0842 0.0842 0.0243 0.0139 0.0036 0.0036 0.0017 0.0017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5486.03354286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.07178931
PAW double counting = 3588213.57538382 -3587837.70343137
entropy T*S EENTRO = 0.03275235
eigenvalues EBANDS = -1626.35395325
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 279.21668440 eV
energy without entropy = 279.18393205 energy(sigma->0) = 279.20576695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) :-0.2267351E+03 (-0.1377048E+02)
number of electron 168.0000075 magnetization
augmentation part -0.8754132 magnetization
Broyden mixing:
rms(total) = 0.28793E+02 rms(broyden)= 0.28791E+02
rms(prec ) = 0.29310E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7470
2.5071 2.3656 2.3656 2.1757 2.1330 1.7776 1.7776 1.7923 1.1409 1.1409
0.9268 0.9268 1.0344 0.6199 0.6199 0.6652 0.6652 0.5343 0.5343 0.5513
0.5513 0.5819 0.5819 0.2114 0.2114 0.3798 0.3798 0.2497 0.2497 0.3319
0.2055 0.1523 0.0943 0.0943 0.0543 0.0263 0.0091 0.0043 0.0017 0.0017
0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5762.22850772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.45366143
PAW double counting = 2308816.70494999 -2308442.34730793
entropy T*S EENTRO = 0.00029515
eigenvalues EBANDS = -1592.72920392
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 52.48157340 eV
energy without entropy = 52.48127825 energy(sigma->0) = 52.48147502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.8379589E+01 (-0.5785169E+01)
number of electron 168.0000067 magnetization
augmentation part -0.7184975 magnetization
Broyden mixing:
rms(total) = 0.28278E+02 rms(broyden)= 0.28278E+02
rms(prec ) = 0.28808E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7516
2.5801 2.3100 2.3100 2.2939 2.1064 1.8328 1.8328 1.7810 1.2795 1.2795
0.8357 0.8357 0.7689 0.7689 0.7622 0.7423 0.7423 0.5954 0.5954 0.5107
0.5107 0.5335 0.5335 0.2138 0.2138 0.4748 0.3801 0.3801 0.3624 0.2628
0.2628 0.2187 0.1540 0.0992 0.0992 0.0465 0.0221 0.0257 0.0017 0.0017
0.0035 0.0035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5751.79328081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.25083773
PAW double counting = 2411557.41676734 -2411179.14863396
entropy T*S EENTRO = 0.04729574
eigenvalues EBANDS = -1615.29868762
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 44.10198481 eV
energy without entropy = 44.05468908 energy(sigma->0) = 44.08621957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.2614478E+02 (-0.2314841E+01)
number of electron 168.0000055 magnetization
augmentation part -0.4437168 magnetization
Broyden mixing:
rms(total) = 0.27617E+02 rms(broyden)= 0.27617E+02
rms(prec ) = 0.28117E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7660
2.6549 2.3199 2.3199 2.3497 2.0656 1.8299 1.8299 1.7812 1.2667 1.2667
1.0801 1.0801 0.8004 0.8004 0.8362 0.7179 0.7179 0.6735 0.6735 0.5972
0.5972 0.5049 0.5049 0.4687 0.4687 0.2108 0.2108 0.3750 0.3750 0.3625
0.2667 0.1907 0.1907 0.2063 0.1560 0.0687 0.0687 0.0231 0.0128 0.0075
0.0017 0.0017 0.0024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5769.02514985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.14047813
PAW double counting = 2333596.53019341 -2333217.24272651
entropy T*S EENTRO = -0.01294852
eigenvalues EBANDS = -1626.06033204
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 17.95720103 eV
energy without entropy = 17.97014955 energy(sigma->0) = 17.96151721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 1328
total energy-change (2. order) :-0.7190060E+02 (-0.1397216E+01)
number of electron 168.0000028 magnetization
augmentation part -0.6229584 magnetization
Broyden mixing:
rms(total) = 0.27869E+02 rms(broyden)= 0.27869E+02
rms(prec ) = 0.28449E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7728
2.5936 2.5936 2.3589 2.3589 1.9616 1.8866 1.8866 1.7398 1.2613 1.2613
1.2407 1.2407 0.8552 0.8552 0.8222 0.7328 0.7328 0.6772 0.6772 0.5283
0.5283 0.4501 0.4501 0.5522 0.5522 0.2183 0.2183 0.4082 0.4082 0.3743
0.3743 0.2277 0.2277 0.2100 0.2100 0.1435 0.0662 0.0662 0.0236 0.0161
0.0088 0.0017 0.0017 0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5800.02234654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 124.57691743
PAW double counting = 2306873.05356000 -2306494.96085324
entropy T*S EENTRO = -0.01874478
eigenvalues EBANDS = -1669.19961610
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53.94339683 eV
energy without entropy = -53.92465205 energy(sigma->0) = -53.93714857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) :-0.1824840E+02 (-0.4412837E+00)
number of electron 168.0000050 magnetization
augmentation part -0.6802787 magnetization
Broyden mixing:
rms(total) = 0.27732E+02 rms(broyden)= 0.27732E+02
rms(prec ) = 0.28295E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7884
2.5590 2.3583 2.3583 2.3955 2.0024 2.0024 1.8438 1.8438 1.3858 1.3858
1.2386 0.8689 0.8689 0.7927 0.7927 0.6416 0.6416 0.7300 0.5403 0.4248
0.4248 0.4677 0.4677 0.3344 0.3344 0.3794 0.3207 0.2809 0.2809 0.1272
0.1272 0.0709 0.0709 0.0978 0.0311 0.0311 0.0083 0.0007 0.0016 0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5816.46510158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 125.52929096
PAW double counting = 2309035.33415344 -2308657.19987292
entropy T*S EENTRO = -0.00544511
eigenvalues EBANDS = -1672.01251015
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -72.19179896 eV
energy without entropy = -72.18635385 energy(sigma->0) = -72.18998392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 1236
total energy-change (2. order) : 0.3297367E+03 (-0.2269121E+02)
number of electron 168.0000066 magnetization
augmentation part -0.7939116 magnetization
Broyden mixing:
rms(total) = 0.27262E+02 rms(broyden)= 0.27262E+02
rms(prec ) = 0.27675E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8077
2.5374 2.3949 2.3412 2.3412 2.0007 2.0007 1.9112 1.9112 1.5346 1.3732
1.3732 1.2602 0.8244 0.8244 0.6855 0.6855 0.6786 0.6786 0.5434 0.5434
0.5767 0.5767 0.4945 0.4945 0.1344 0.3376 0.3376 0.3789 0.3018 0.2738
0.2738 0.1037 0.1037 0.1469 0.0883 0.0238 0.0103 0.0103 0.0020 0.0015
0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5641.89581489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 110.92748287
PAW double counting = 2026852.25633083 -2026477.60347326
entropy T*S EENTRO = -0.03858524
eigenvalues EBANDS = -1498.72870666
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 257.54492004 eV
energy without entropy = 257.58350528 energy(sigma->0) = 257.55778179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) : 0.3972104E+03 (-0.9672650E+02)
number of electron 167.9999926 magnetization
augmentation part 1.4757581 magnetization
Broyden mixing:
rms(total) = 0.19000E+02 rms(broyden)= 0.18999E+02
rms(prec ) = 0.19384E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8238
2.5681 2.3011 2.3011 2.3098 2.3098 1.9350 1.9350 2.0230 1.7033 1.3042
1.3042 1.2708 1.2708 0.8527 0.8527 0.6960 0.6960 0.7026 0.6554 0.6554
0.4875 0.4875 0.5399 0.4675 0.4675 0.3369 0.3369 0.4241 0.1075 0.2980
0.2980 0.2609 0.1301 0.0919 0.0919 0.0738 0.0307 0.0096 0.0096 0.0015
0.0015 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5288.91615556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 79.11222794
PAW double counting = 1970778.02906392 -1970383.05164662
entropy T*S EENTRO = 0.01891735
eigenvalues EBANDS = -1443.06480379
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 654.75528964 eV
energy without entropy = 654.73637229 energy(sigma->0) = 654.74898386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) :-0.5695721E+02 (-0.9601981E+02)
number of electron 167.9999161 magnetization
augmentation part 1.6563412 magnetization
Broyden mixing:
rms(total) = 0.18970E+02 rms(broyden)= 0.18969E+02
rms(prec ) = 0.19321E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8144
2.5451 2.3707 2.3707 2.3205 2.1284 1.7272 1.7272 1.8093 1.8093 1.7137
1.5493 1.2824 1.2824 0.8570 0.8570 0.6573 0.6573 0.7047 0.6233 0.6233
0.6282 0.4592 0.4592 0.5310 0.4639 0.4639 0.1061 0.1061 0.4284 0.2853
0.2853 0.3028 0.3028 0.2506 0.1247 0.0778 0.0778 0.0205 0.0122 0.0080
0.0041 0.0016 0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5322.22997280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.72900833
PAW double counting = 1710565.15537384 -1710171.03925565
entropy T*S EENTRO = -0.00348699
eigenvalues EBANDS = -1469.44127094
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 597.79808218 eV
energy without entropy = 597.80156917 energy(sigma->0) = 597.79924451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.2505828E+02 (-0.2622598E+02)
number of electron 168.0000089 magnetization
augmentation part 1.7295398 magnetization
Broyden mixing:
rms(total) = 0.20568E+02 rms(broyden)= 0.20568E+02
rms(prec ) = 0.20911E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8105
2.5143 2.4141 2.4141 2.3334 2.1573 1.7395 1.7395 1.7752 1.7752 1.8071
1.5317 1.3471 1.3471 0.8648 0.8648 0.7310 0.6618 0.6618 0.6286 0.6286
0.5292 0.5292 0.5024 0.4884 0.4884 0.4411 0.4411 0.3413 0.3413 0.1777
0.1777 0.2926 0.2519 0.2000 0.2000 0.1071 0.0833 0.0833 0.0143 0.0140
0.0140 0.0033 0.0016 0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5321.96199023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.89076785
PAW double counting = 1690715.04415485 -1690320.97030839
entropy T*S EENTRO = 0.01288082
eigenvalues EBANDS = -1494.90339370
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 572.73979760 eV
energy without entropy = 572.72691679 energy(sigma->0) = 572.73550400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) :-0.2764339E+02 (-0.6797791E+02)
number of electron 168.0000099 magnetization
augmentation part 1.9228654 magnetization
Broyden mixing:
rms(total) = 0.23629E+02 rms(broyden)= 0.23624E+02
rms(prec ) = 0.23832E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8360
2.5138 2.4340 2.4340 2.2198 2.2198 2.0922 2.0305 1.7689 1.4376 1.4376
1.3188 1.1801 1.1801 0.8214 0.8214 0.7846 0.6454 0.5657 0.5657 0.5006
0.5006 0.5386 0.4801 0.4801 0.3396 0.3396 0.2812 0.2812 0.3137 0.1414
0.1414 0.2164 0.2164 0.1009 0.0630 0.0166 0.0017 0.0017 0.0077 0.0077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5306.03124782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.20322863
PAW double counting = 1755533.02998175 -1755138.55841685
entropy T*S EENTRO = 0.01290762
eigenvalues EBANDS = -1537.18772976
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 545.09640997 eV
energy without entropy = 545.08350235 energy(sigma->0) = 545.09210743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) : 0.2638894E+02 (-0.8822657E+02)
number of electron 168.0000347 magnetization
augmentation part 2.4542342 magnetization
Broyden mixing:
rms(total) = 0.20152E+02 rms(broyden)= 0.20148E+02
rms(prec ) = 0.20600E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8422
2.5086 2.4232 2.4232 2.2644 2.1981 2.1981 2.0708 1.7763 1.4068 1.4068
1.2715 1.1348 1.1348 1.0279 0.8763 0.8763 0.7799 0.4687 0.4687 0.1509
0.1509 0.5560 0.5560 0.4840 0.4840 0.5368 0.2866 0.2866 0.4925 0.4146
0.4146 0.2890 0.2890 0.2185 0.0873 0.0873 0.0119 0.0071 0.0071 0.0018
0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5326.41550571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 77.36325610
PAW double counting = 1838142.43815308 -1837741.77980093
entropy T*S EENTRO = 0.00881433
eigenvalues EBANDS = -1492.75725034
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 571.48535293 eV
energy without entropy = 571.47653860 energy(sigma->0) = 571.48241482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) :-0.5309783E+02 (-0.4612221E+02)
number of electron 168.0003698 magnetization
augmentation part 1.0505265 magnetization
Broyden mixing:
rms(total) = 0.22555E+02 rms(broyden)= 0.22554E+02
rms(prec ) = 0.22837E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8379
2.4741 2.4741 2.3952 2.3952 2.1825 2.1825 2.1276 1.8414 1.3557 1.3557
1.2960 1.1470 1.1470 0.9836 0.9836 1.0159 0.6438 0.6132 0.4505 0.4505
0.5818 0.5818 0.5430 0.5430 0.5057 0.5057 0.4482 0.2867 0.2867 0.3727
0.2398 0.2033 0.2033 0.0865 0.0865 0.1167 0.0582 0.0103 0.0103 0.0040
0.0016 0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5378.74117512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.01861154
PAW double counting = 1830005.30630878 -1829606.01305102
entropy T*S EENTRO = -0.01834944
eigenvalues EBANDS = -1496.79250881
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 518.38752234 eV
energy without entropy = 518.40587178 energy(sigma->0) = 518.39363882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 892
total energy-change (2. order) : 0.8174606E+02 (-0.7608961E+02)
number of electron 168.0000850 magnetization
augmentation part 1.2721003 magnetization
Broyden mixing:
rms(total) = 0.22976E+02 rms(broyden)= 0.22975E+02
rms(prec ) = 0.23242E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8404
2.4878 2.4878 2.3974 2.3974 2.1756 2.1756 2.1224 1.8499 1.8499 1.2111
1.2111 1.3518 1.3518 1.0250 0.8999 0.8999 0.2012 0.2012 0.6408 0.6408
0.6356 0.5713 0.5713 0.5194 0.5194 0.4423 0.4423 0.5329 0.4629 0.3235
0.2449 0.2449 0.2668 0.2668 0.1625 0.1625 0.0804 0.0804 0.0127 0.0058
0.0058 0.0019 0.0019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5372.44116938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.03149443
PAW double counting = 1876735.49493223 -1876335.99329549
entropy T*S EENTRO = -0.00347125
eigenvalues EBANDS = -1421.58259018
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 600.13358676 eV
energy without entropy = 600.13705801 energy(sigma->0) = 600.13474384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
eigenvalue-minimisations : 1148
total energy-change (2. order) :-0.7056324E+02 (-0.1826316E+02)
number of electron 167.9998410 magnetization
augmentation part 0.4948087 magnetization
Broyden mixing:
rms(total) = 0.23883E+02 rms(broyden)= 0.23882E+02
rms(prec ) = 0.24158E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8345
2.5382 2.5382 2.3497 2.3497 2.1947 2.0825 2.0825 1.9043 1.9043 1.5200
1.2384 1.2384 1.1534 1.0295 0.8940 0.8940 0.2496 0.5131 0.5131 0.6536
0.6165 0.6165 0.3626 0.3626 0.5071 0.5071 0.5552 0.5552 0.5468 0.4473
0.2887 0.2887 0.2904 0.2277 0.2277 0.1374 0.1374 0.0864 0.0864 0.0123
0.0064 0.0064 0.0019 0.0019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5423.78191665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 85.56210870
PAW double counting = 1985889.64971058 -1985489.14781819
entropy T*S EENTRO = -0.00246900
eigenvalues EBANDS = -1445.33695282
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 529.57034903 eV
energy without entropy = 529.57281802 energy(sigma->0) = 529.57117202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 95) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) : 0.1403061E+02 (-0.4963290E+01)
number of electron 168.0000166 magnetization
augmentation part 0.4849810 magnetization
Broyden mixing:
rms(total) = 0.24816E+02 rms(broyden)= 0.24816E+02
rms(prec ) = 0.25055E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8860
2.6668 2.3944 2.3944 2.2835 2.2835 2.1065 2.1065 1.8046 1.5505 1.3275
1.3275 1.1589 0.9603 0.8775 0.8775 0.8474 0.6750 0.6750 0.4675 0.4675
0.6248 0.6248 0.5813 0.5813 0.3149 0.3149 0.4555 0.4555 0.4513 0.0193
0.0058 0.0946 0.0946 0.0782 0.3430 0.3430 0.1559 0.2202 0.2202 0.2100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5421.62195838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 85.85045204
PAW double counting = 1929847.59796980 -1929446.73719385
entropy T*S EENTRO = -0.00388598
eigenvalues EBANDS = -1434.11211029
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 543.60095973 eV
energy without entropy = 543.60484571 energy(sigma->0) = 543.60225506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 96) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.6105421E+02 (-0.7399173E+01)
number of electron 168.0000258 magnetization
augmentation part 0.8467466 magnetization
Broyden mixing:
rms(total) = 0.21862E+02 rms(broyden)= 0.21862E+02
rms(prec ) = 0.22186E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9009
2.6922 2.5525 2.5525 2.2553 2.2553 2.1373 2.1373 1.8507 1.3753 1.3753
1.5747 1.4764 1.0336 0.8246 0.8246 0.8172 0.8172 0.4673 0.4673 0.7099
0.6376 0.6376 0.5775 0.5775 0.0210 0.0067 0.0832 0.0832 0.0592 0.2898
0.2898 0.1676 0.1676 0.2472 0.3874 0.3874 0.4482 0.4482 0.4437 0.4437
0.3339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5418.37720481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 84.91693803
PAW double counting = 2286676.87879728 -2286274.29948611
entropy T*S EENTRO = -0.03270326
eigenvalues EBANDS = -1499.16727854
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 482.54674899 eV
energy without entropy = 482.57945225 energy(sigma->0) = 482.55765008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 97) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.1982085E+02 (-0.3227411E+01)
number of electron 168.0000184 magnetization
augmentation part 1.0131017 magnetization
Broyden mixing:
rms(total) = 0.20661E+02 rms(broyden)= 0.20661E+02
rms(prec ) = 0.21070E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9034
2.7095 2.5422 2.5422 2.2587 2.2587 2.1379 2.1379 1.8542 1.4454 1.4454
1.5438 1.5438 1.0274 0.9378 0.9378 0.7755 0.7755 0.5061 0.5061 0.6338
0.6338 0.7126 0.6400 0.6400 0.4852 0.4852 0.3942 0.3942 0.4168 0.4168
0.2839 0.2839 0.0202 0.0070 0.1036 0.1036 0.0845 0.3943 0.3177 0.2025
0.2025 0.1998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5422.41087761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 85.36763574
PAW double counting = 2436963.25265826 -2436560.82775147
entropy T*S EENTRO = -0.00380432
eigenvalues EBANDS = -1515.27965159
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 462.72589542 eV
energy without entropy = 462.72969974 energy(sigma->0) = 462.72716353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 98) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) : 0.1087882E+02 (-0.7366835E+01)
number of electron 168.0000017 magnetization
augmentation part 0.8785076 magnetization
Broyden mixing:
rms(total) = 0.20554E+02 rms(broyden)= 0.20554E+02
rms(prec ) = 0.20892E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9128
2.7046 2.5149 2.5149 2.1845 2.1845 2.2263 2.1319 2.1319 1.8500 1.4634
1.3470 1.3470 1.1858 1.1858 0.9142 0.7975 0.7975 0.6448 0.6448 0.4896
0.4896 0.7542 0.6254 0.6254 0.5908 0.5494 0.5494 0.0279 0.0044 0.0827
0.0827 0.0599 0.2702 0.2702 0.1823 0.1823 0.4531 0.4531 0.3778 0.3778
0.4290 0.2350 0.3158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5413.01720078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 86.19111566
PAW double counting = 2446504.42376766 -2446101.51824256
entropy T*S EENTRO = -0.01401933
eigenvalues EBANDS = -1515.08838843
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 473.60471862 eV
energy without entropy = 473.61873795 energy(sigma->0) = 473.60939173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 99) ---------------------------------------
eigenvalue-minimisations : 1304
total energy-change (2. order) : 0.5862370E+01 (-0.3708082E+01)
number of electron 168.0000598 magnetization
augmentation part 0.8062366 magnetization
Broyden mixing:
rms(total) = 0.20646E+02 rms(broyden)= 0.20646E+02
rms(prec ) = 0.20998E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9208
2.7143 2.5132 2.5132 2.2127 2.2127 2.2720 2.1632 2.1632 1.8407 1.3657
1.3657 1.4689 1.1951 1.1951 1.0920 0.8571 0.8571 0.7048 0.7048 0.5280
0.5280 0.0209 0.7358 0.0048 0.0812 0.0812 0.2695 0.2695 0.4857 0.4857
0.6392 0.6392 0.5586 0.5586 0.5298 0.5298 0.4277 0.4277 0.0984 0.1444
0.2189 0.2189 0.3100 0.3100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5416.66208440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 85.24574685
PAW double counting = 2377346.83324640 -2376943.76079493
entropy T*S EENTRO = 0.03296385
eigenvalues EBANDS = -1504.84967596
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 479.46708821 eV
energy without entropy = 479.43412436 energy(sigma->0) = 479.45610026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 100) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) : 0.3754700E+02 (-0.2019135E+01)
number of electron 168.0000236 magnetization
augmentation part 0.7222257 magnetization
Broyden mixing:
rms(total) = 0.20040E+02 rms(broyden)= 0.20040E+02
rms(prec ) = 0.20355E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9605
2.6342 2.4464 2.3541 2.3541 2.3413 2.0942 2.0942 1.8348 1.8348 1.4592
1.4592 1.2015 1.2015 1.1067 1.1067 0.6828 0.6828 0.7945 0.7637 0.7637
0.7479 0.6850 0.6850 0.5881 0.5881 0.5108 0.5108 0.0036 0.0320 0.3836
0.3836 0.2005 0.2005 0.0871 0.1081 0.1998 0.1998 0.3909 0.3909 0.3141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5394.00156486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.71835582
PAW double counting = 2350012.00673684 -2349608.59430918
entropy T*S EENTRO = -0.01797796
eigenvalues EBANDS = -1487.72484131
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 517.01408575 eV
energy without entropy = 517.03206371 energy(sigma->0) = 517.02007840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 101) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) :-0.6688862E+03 (-0.3453912E+03)
number of electron 168.0023046 magnetization
augmentation part 1.3180468 magnetization
Broyden mixing:
rms(total) = 0.28523E+02 rms(broyden)= 0.28507E+02
rms(prec ) = 0.28824E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9376
2.6342 2.4440 2.3535 2.3535 2.3383 2.0935 2.0935 1.8312 1.8312 1.4577
1.4577 1.1996 1.1996 1.1211 1.1211 0.6916 0.6916 0.8135 0.7612 0.7612
0.7447 0.6793 0.6793 0.5807 0.5807 0.5080 0.5080 0.3835 0.3835 0.0035
0.0083 0.0393 0.2010 0.2010 0.0861 0.1073 0.2003 0.2003 0.3911 0.3911
0.3147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5302.29887253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 75.18497784
PAW double counting = 2230540.13690141 -2230135.49178138
entropy T*S EENTRO = 0.00661257
eigenvalues EBANDS = -2242.03768498
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -151.87216067 eV
energy without entropy = -151.87877324 energy(sigma->0) = -151.87436486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 102) ---------------------------------------
eigenvalue-minimisations : 1452
total energy-change (2. order) :-0.4437829E+04 (-0.8007707E+03)
number of electron 170.6289550 magnetization
augmentation part 1.7142917 magnetization
Broyden mixing:
rms(total) = 0.46369E+02 rms(broyden)= 0.46359E+02
rms(prec ) = 0.46685E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9216
2.6354 2.3754 2.3754 2.4343 2.3593 2.0955 2.0955 1.8415 1.8415 1.4511
1.4511 1.2585 1.2585 1.0799 1.0799 0.7010 0.7010 0.8268 0.8268 0.7213
0.7213 0.6733 0.6733 0.5735 0.5735 0.5029 0.5029 0.0089 0.0046 0.0102
0.2130 0.2130 0.0770 0.1853 0.1853 0.1213 0.3628 0.3628 0.4028 0.4028
0.2444 0.2831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5303.08274298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 75.95828114
PAW double counting = 2236815.74049546 -2236412.58734940
entropy T*S EENTRO = -0.01029927
eigenvalues EBANDS = -6678.34753089
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4589.70145954 eV
energy without entropy = -4589.69116027 energy(sigma->0) = -4589.69802645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 103) ---------------------------------------
eigenvalue-minimisations : 1212
total energy-change (2. order) : 0.2550506E+04 (-0.6082117E+03)
number of electron 172.1544955 magnetization
augmentation part 1.2464657 magnetization
Broyden mixing:
rms(total) = 0.18544E+02 rms(broyden)= 0.18482E+02
rms(prec ) = 0.19065E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9150
2.6344 2.3754 2.3754 2.3860 2.3860 2.0860 2.0860 1.8232 1.8232 1.4919
1.4919 1.3862 1.3862 1.0150 1.0150 0.7338 0.7338 0.8077 0.7895 0.7895
0.7205 0.7205 0.7400 0.5296 0.5296 0.5002 0.5002 0.3701 0.3701 0.0095
0.0027 0.0373 0.0731 0.2022 0.2022 0.1218 0.1218 0.2169 0.2169 0.3964
0.3964 0.3764 0.3764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5296.30117637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.61929227
PAW double counting = 2210260.07892797 -2209855.15627279
entropy T*S EENTRO = 0.02544233
eigenvalues EBANDS = -4144.08921060
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2039.19531079 eV
energy without entropy = -2039.22075312 energy(sigma->0) = -2039.20379157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 104) ---------------------------------------
eigenvalue-minimisations : 1116
total energy-change (2. order) : 0.2002503E+04 (-0.3159612E+02)
number of electron 171.5367468 magnetization
augmentation part 1.6604027 magnetization
Broyden mixing:
rms(total) = 0.18898E+02 rms(broyden)= 0.18895E+02
rms(prec ) = 0.19350E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9104
2.6346 2.4135 2.4135 2.3730 2.3730 2.0893 2.0893 1.8506 1.8506 1.4602
1.4602 1.4086 1.4086 0.9184 0.9184 0.8702 0.8702 0.7573 0.7573 0.5583
0.5583 0.7246 0.7246 0.6994 0.6994 0.5315 0.5315 0.5383 0.5383 0.0079
0.0079 0.0154 0.4316 0.4316 0.0773 0.1236 0.1236 0.1997 0.1997 0.3358
0.3358 0.2316 0.2316 0.2856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5280.02560180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.12338447
PAW double counting = 2141384.96563391 -2140979.84868844
entropy T*S EENTRO = 0.00729850
eigenvalues EBANDS = -2156.54159496
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -36.69188191 eV
energy without entropy = -36.69918041 energy(sigma->0) = -36.69431475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 105) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.2864566E+04 (-0.1475648E+04)
number of electron 169.5795991 magnetization
augmentation part 2.1767905 magnetization
Broyden mixing:
rms(total) = 0.19095E+02 rms(broyden)= 0.19091E+02
rms(prec ) = 0.19762E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8860
2.6426 2.5665 2.3012 2.3012 2.2271 2.2271 2.0196 2.0196 1.4114 1.4114
1.1690 1.1690 0.9533 0.9533 0.8560 0.6470 0.6470 0.5752 0.5752 0.7019
0.7019 0.7042 0.7042 0.4770 0.4770 0.4824 0.3883 0.3883 0.0095 0.0012
0.0441 0.0441 0.0670 0.1089 0.1550 0.2209 0.2209 0.2746 0.2746 0.3196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5282.16779434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.18580707
PAW double counting = 2250631.10538342 -2250225.57453422
entropy T*S EENTRO = -0.00229876
eigenvalues EBANDS = -5018.43177355
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2901.25752398 eV
energy without entropy = -2901.25522522 energy(sigma->0) = -2901.25675773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 106) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.1324559E+07 (-0.7278667E+02)
number of electron 169.7217974 magnetization
augmentation part 1.5027173 magnetization
Broyden mixing:
rms(total) = 0.25747E+02 rms(broyden)= 0.25746E+02
rms(prec ) = 0.26192E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8664
2.6693 2.4685 2.3031 2.3031 2.1763 2.1763 2.0401 2.0401 1.4608 1.4608
1.1620 1.1620 0.9229 0.9229 0.8560 0.6459 0.6459 0.5550 0.5550 0.6839
0.6839 0.6910 0.6910 0.5343 0.5343 0.4744 0.4028 0.4028 0.0095 0.0022
0.0474 0.0474 0.3097 0.2791 0.2791 0.0687 0.2036 0.2036 0.1088 0.1482
0.1919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5341.14459602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 79.88836539
PAW double counting = 2338039.76315085 -2337634.22543672
entropy T*S EENTRO = -0.00142003
eigenvalues EBANDS = -1329517.50137839
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1327460.59362851 eV
energy without entropy = -1327460.59220848 energy(sigma->0) = -1327460.59315517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 107) ---------------------------------------
eigenvalue-minimisations : 1076
total energy-change (2. order) : 0.1313444E+07 (-0.1202142E+05)
number of electron 168.4662814 magnetization
augmentation part 2.3160834 magnetization
Broyden mixing:
rms(total) = 0.18969E+02 rms(broyden)= 0.18967E+02
rms(prec ) = 0.19727E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8523
2.6762 2.4661 2.3006 2.3006 2.1885 2.1885 2.0388 2.0388 1.5507 1.3827
1.1769 1.1769 0.9250 0.9250 0.8235 0.6488 0.6488 0.6805 0.6805 0.5558
0.5558 0.6838 0.6838 0.5354 0.5354 0.4875 0.3950 0.3950 0.1929 0.1929
0.0013 0.0094 0.0661 0.0661 0.0677 0.1106 0.1584 0.2118 0.2118 0.2775
0.2775 0.3057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5335.94053459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 80.47029408
PAW double counting = 2469139.62415152 -2468733.35398359
entropy T*S EENTRO = -0.00022608
eigenvalues EBANDS = -16080.32383864
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14016.89645090 eV
energy without entropy = -14016.89622482 energy(sigma->0) = -14016.89637554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 108) ---------------------------------------
eigenvalue-minimisations : 1304
total energy-change (2. order) :-0.3143985E+05 (-0.1426922E+03)
number of electron 167.4043382 magnetization
augmentation part 2.2389337 magnetization
Broyden mixing:
rms(total) = 0.18288E+02 rms(broyden)= 0.18286E+02
rms(prec ) = 0.18987E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8388
2.6747 2.4624 2.3173 2.3173 2.1724 2.1724 2.0795 1.9672 1.5589 1.4521
1.1604 1.1604 0.9205 0.9205 0.8268 0.6461 0.6461 0.6833 0.6833 0.6937
0.6937 0.5330 0.5330 0.5308 0.5308 0.0607 0.4793 0.2289 0.2289 0.3787
0.3787 0.0097 0.0255 0.0255 0.0672 0.1084 0.1484 0.2205 0.2205 0.1945
0.3536 0.3014 0.3014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5335.21575838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 77.07994164
PAW double counting = 2441154.27338898 -2440748.12470884
entropy T*S EENTRO = -0.02737688
eigenvalues EBANDS = -47517.36255836
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -45456.74938544 eV
energy without entropy = -45456.72200857 energy(sigma->0) = -45456.74025982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 109) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) : 0.4383357E+05 (-0.1085704E+03)
number of electron 169.3024965 magnetization
augmentation part 2.0927174 magnetization
Broyden mixing:
rms(total) = 0.17956E+02 rms(broyden)= 0.17955E+02
rms(prec ) = 0.18749E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8237
2.6746 2.4745 2.3169 2.3169 2.1727 2.1727 2.0937 1.9067 1.5902 1.4655
1.1649 1.1649 0.9204 0.9204 0.8119 0.6504 0.6504 0.6822 0.6822 0.6874
0.6874 0.5221 0.5221 0.1159 0.5253 0.5253 0.4619 0.2347 0.2347 0.3826
0.3826 0.4026 0.0096 0.0063 0.0650 0.0650 0.0674 0.3000 0.3000 0.2272
0.2272 0.1080 0.1756 0.1756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5329.58963411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.47835730
PAW double counting = 2437784.60491504 -2437378.62142189
entropy T*S EENTRO = -0.02634103
eigenvalues EBANDS = -3686.65780418
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1623.18424247 eV
energy without entropy = -1623.15790144 energy(sigma->0) = -1623.17546213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 110) ---------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) :-0.4307391E+06 (-0.3409337E+06)
number of electron 167.5032953 magnetization
augmentation part 1.5933376 magnetization
Broyden mixing:
rms(total) = 0.17348E+02 rms(broyden)= 0.17345E+02
rms(prec ) = 0.18035E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8449
2.3907 2.3907 2.4314 2.4314 2.1444 2.1444 2.0317 1.9458 1.6261 1.6261
1.1689 1.1689 0.8516 0.8516 0.7444 0.7444 0.5979 0.5979 0.1783 0.5974
0.5974 0.5071 0.5071 0.4836 0.3636 0.3636 0.3695 0.3695 0.1990 0.1990
0.0099 0.1393 0.1393 0.0489 0.0489 0.1940 0.1940 0.1233 0.1233 0.1500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5341.15458983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 78.92732139
PAW double counting = 2444291.32806846 -2443885.05418224
entropy T*S EENTRO = -0.04591848
eigenvalues EBANDS = -434418.86467309
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432362.23628740 eV
energy without entropy = -432362.19036892 energy(sigma->0) = -432362.22098124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 111) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) : 0.4048475E+06 (-0.2181148E+04)
number of electron 167.3997094 magnetization
augmentation part 0.7143380 magnetization
Broyden mixing:
rms(total) = 0.16984E+02 rms(broyden)= 0.16982E+02
rms(prec ) = 0.17581E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8263
2.4044 2.4044 2.4220 2.4112 2.1467 2.1467 1.9974 1.9974 1.6198 1.6198
1.1666 1.1666 0.8597 0.8343 0.7447 0.7447 0.6160 0.6160 0.1789 0.6005
0.6005 0.5021 0.5021 0.4849 0.3683 0.3683 0.3698 0.3698 0.2013 0.2013
0.0101 0.0082 0.0550 0.0550 0.1458 0.1458 0.1986 0.1986 0.1240 0.1240
0.1459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5325.32282814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 72.94926886
PAW double counting = 2436984.65335394 -2436577.92935070
entropy T*S EENTRO = -0.01052138
eigenvalues EBANDS = -29581.68517401
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -27514.71756504 eV
energy without entropy = -27514.70704365 energy(sigma->0) = -27514.71405791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 112) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) : 0.2542898E+05 (-0.1862106E+03)
number of electron 164.7850307 magnetization
augmentation part 0.1893228 magnetization
Broyden mixing:
rms(total) = 0.16889E+02 rms(broyden)= 0.16888E+02
rms(prec ) = 0.17448E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8085
2.4294 2.4294 2.4582 2.3127 2.1498 2.1498 1.9897 1.9897 1.5944 1.5141
1.4550 1.0678 0.7388 0.7388 0.7744 0.7744 0.6771 0.6771 0.6717 0.5503
0.5119 0.5119 0.1645 0.4886 0.3688 0.3688 0.3664 0.3664 0.1377 0.1377
0.0091 0.0126 0.0126 0.0824 0.0824 0.2279 0.2279 0.1589 0.1297 0.1297
0.1600 0.1600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5327.60326745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 72.79688271
PAW double counting = 2436956.78429564 -2436549.96966653
entropy T*S EENTRO = 0.00260736
eigenvalues EBANDS = -4150.37995547
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2085.74141734 eV
energy without entropy = -2085.74402470 energy(sigma->0) = -2085.74228646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 113) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.7108578E+05 (-0.3954327E+04)
number of electron 166.4851931 magnetization
augmentation part 0.6641375 magnetization
Broyden mixing:
rms(total) = 0.18209E+02 rms(broyden)= 0.18208E+02
rms(prec ) = 0.18805E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7938
2.4601 2.4182 2.4182 2.3126 2.1486 2.1486 1.9924 1.9924 1.5706 1.5436
1.4551 1.0696 0.7637 0.7637 0.7835 0.7835 0.6656 0.6656 0.6146 0.6146
0.1626 0.5217 0.4787 0.4787 0.3700 0.3700 0.3582 0.3361 0.3361 0.0566
0.0566 0.1530 0.1530 0.0101 0.0240 0.0798 0.0798 0.1898 0.1898 0.1237
0.1237 0.1483 0.1483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5330.41594278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.50392386
PAW double counting = 2433074.39190795 -2432667.15284887
entropy T*S EENTRO = -0.00102220
eigenvalues EBANDS = -75228.47524416
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -73171.52153980 eV
energy without entropy = -73171.52051759 energy(sigma->0) = -73171.52119906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 114) ---------------------------------------
eigenvalue-minimisations : 1116
total energy-change (2. order) : 0.7077656E+05 (-0.3656266E+03)
number of electron 163.3868365 magnetization
augmentation part 0.9804013 magnetization
Broyden mixing:
rms(total) = 0.17196E+02 rms(broyden)= 0.17194E+02
rms(prec ) = 0.17838E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7756
2.4210 2.4210 2.4012 2.4012 2.1470 2.1470 2.0773 1.8927 1.5942 1.5942
1.2676 1.0756 0.8945 0.7612 0.7612 0.7247 0.6725 0.6725 0.6167 0.6167
0.5273 0.4772 0.4772 0.1653 0.3679 0.3679 0.3601 0.3601 0.3168 0.1530
0.1530 0.0316 0.0345 0.0345 0.0089 0.0220 0.0870 0.0870 0.1956 0.1956
0.1502 0.1502 0.1227 0.1227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5331.49244059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.06594600
PAW double counting = 2428078.61029311 -2427671.37417513
entropy T*S EENTRO = 0.00254661
eigenvalues EBANDS = -4454.39876424
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2394.95890785 eV
energy without entropy = -2394.96145446 energy(sigma->0) = -2394.95975672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 115) ---------------------------------------
eigenvalue-minimisations : 1132
total energy-change (2. order) :-0.2363695E+04 (-0.2073454E+03)
number of electron 164.4449920 magnetization
augmentation part 1.3304482 magnetization
Broyden mixing:
rms(total) = 0.18406E+02 rms(broyden)= 0.18403E+02
rms(prec ) = 0.19012E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7377
2.5380 2.5380 2.0939 2.0939 2.2715 2.2179 1.4941 1.4941 1.4574 1.4574
1.0409 0.9569 0.7463 0.7463 0.6342 0.6342 0.6176 0.6176 0.4258 0.4258
0.4039 0.4039 0.1652 0.2884 0.1738 0.1738 0.2206 0.2206 0.0575 0.0575
0.1456 0.1456 0.1403 0.0100 0.0592 0.0592 0.0816 0.0816 0.0270 0.0914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5329.55208210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 64.56327513
PAW double counting = 2437739.99710492 -2437332.68550112
entropy T*S EENTRO = -0.00189344
eigenvalues EBANDS = -6813.60241002
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4758.65382024 eV
energy without entropy = -4758.65192680 energy(sigma->0) = -4758.65318909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 116) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.4621555E+06 (-0.3065904E+06)
number of electron 167.4499693 magnetization
augmentation part 1.2990754 magnetization
Broyden mixing:
rms(total) = 0.18011E+02 rms(broyden)= 0.18009E+02
rms(prec ) = 0.18530E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7226
2.5420 2.5420 2.2917 2.2190 2.0878 2.0878 1.5131 1.5131 1.4260 1.4260
1.0404 0.9561 0.7682 0.7682 0.6443 0.6443 0.6197 0.6197 0.4289 0.4289
0.4135 0.4135 0.1676 0.2826 0.2419 0.2419 0.1655 0.1655 0.0620 0.0620
0.0653 0.0653 0.0101 0.1294 0.1113 0.1113 0.0986 0.0986 0.0950 0.0240
0.0365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5333.18611462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.86604711
PAW double counting = 2360791.99773430 -2360384.01737552
entropy T*S EENTRO = 0.01001369
eigenvalues EBANDS = -468969.47087077
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466914.17287940 eV
energy without entropy = -466914.18289309 energy(sigma->0) = -466914.17621730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 117) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) : 0.4628101E+06 (-0.6344363E+03)
number of electron 164.7449778 magnetization
augmentation part 1.7862451 magnetization
Broyden mixing:
rms(total) = 0.19323E+02 rms(broyden)= 0.19322E+02
rms(prec ) = 0.19847E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7085
2.5404 2.5404 2.2729 2.2456 2.0928 2.0928 1.5146 1.5146 1.4402 1.4402
1.0231 0.9650 0.7684 0.7684 0.6464 0.6464 0.6211 0.6211 0.4282 0.4282
0.4152 0.4152 0.1698 0.2684 0.2395 0.2395 0.1631 0.1631 0.0706 0.0706
0.1462 0.1462 0.1063 0.1063 0.0391 0.0605 0.0605 0.0100 0.0822 0.0822
0.0303 0.0635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5327.78530900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.75998821
PAW double counting = 2346252.43454714 -2345844.81621165
entropy T*S EENTRO = -0.02155879
eigenvalues EBANDS = -6170.28226696
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4104.08312465 eV
energy without entropy = -4104.06156586 energy(sigma->0) = -4104.07593839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 118) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.1913553E+06 (-0.7052928E+05)
number of electron 161.5130112 magnetization
augmentation part 1.9777515 magnetization
Broyden mixing:
rms(total) = 0.18700E+02 rms(broyden)= 0.18699E+02
rms(prec ) = 0.19163E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7002
2.5394 2.5394 2.2945 2.2158 2.0918 2.0918 1.5837 1.4852 1.4509 1.4509
1.0507 0.9248 0.7551 0.7551 0.6427 0.6427 0.6167 0.6167 0.4612 0.4612
0.4108 0.4108 0.1619 0.2791 0.2395 0.2395 0.1633 0.1633 0.1671 0.1671
0.0667 0.0667 0.1543 0.1543 0.0963 0.0963 0.0101 0.0584 0.0584 0.0270
0.0855 0.0855 0.0762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5330.79522334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.23475134
PAW double counting = 2342761.72075770 -2342354.24005689
entropy T*S EENTRO = 0.04360519
eigenvalues EBANDS = -197516.97654640
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -195459.38502600 eV
energy without entropy = -195459.42863119 energy(sigma->0) = -195459.39956106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 119) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) : 0.3713262E+05 (-0.5938731E+05)
number of electron 161.2835877 magnetization
augmentation part 1.2231707 magnetization
Broyden mixing:
rms(total) = 0.16382E+02 rms(broyden)= 0.16380E+02
rms(prec ) = 0.16830E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6910
2.5626 2.5626 2.3121 2.0937 2.0937 2.2016 1.6192 1.4394 1.4394 1.4707
1.0538 0.9265 0.7349 0.7349 0.6470 0.6470 0.6196 0.6196 0.4631 0.4631
0.3981 0.3981 0.1589 0.2255 0.2255 0.2956 0.2494 0.2494 0.1741 0.1741
0.0675 0.0675 0.1650 0.1650 0.0101 0.0582 0.0582 0.0930 0.0930 0.0283
0.0951 0.0951 0.0768 0.0768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5329.92543652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 60.94471312
PAW double counting = 2376242.55357678 -2375836.30043796
entropy T*S EENTRO = 0.00214859
eigenvalues EBANDS = -160376.66428788
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -158326.76203747 eV
energy without entropy = -158326.76418606 energy(sigma->0) = -158326.76275367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 120) ---------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) :-0.1514957E+06 (-0.2380943E+06)
number of electron 168.3689832 magnetization
augmentation part 2.2432368 magnetization
Broyden mixing:
rms(total) = 0.22800E+02 rms(broyden)= 0.22798E+02
rms(prec ) = 0.23202E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6194
2.4216 2.2120 2.2120 1.9278 1.9278 1.8153 1.4138 1.3102 1.3102 0.8281
0.8281 0.6452 0.6452 0.6301 0.6301 0.4114 0.4114 0.1656 0.3424 0.2786
0.2786 0.0952 0.1642 0.1642 0.0695 0.0695 0.1667 0.1667 0.2041 0.2041
0.1023 0.1023 0.0101 0.0757 0.0757 0.1359 0.1033 0.1033 0.0463 0.0712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5290.38503900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 57.88681086
PAW double counting = 2357878.83114234 -2357473.57146922
entropy T*S EENTRO = -0.00518699
eigenvalues EBANDS = -311907.84140090
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -309822.45745651 eV
energy without entropy = -309822.45226951 energy(sigma->0) = -309822.45572751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 121) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) : 0.2194200E+06 (-0.1237980E+05)
number of electron 165.9799389 magnetization
augmentation part 2.2075962 magnetization
Broyden mixing:
rms(total) = 0.31649E+02 rms(broyden)= 0.31648E+02
rms(prec ) = 0.31881E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6116
2.3614 2.2375 2.2375 1.9014 1.9014 1.8363 1.4172 1.3126 1.3126 0.8652
0.7977 0.6457 0.6457 0.6160 0.6160 0.4216 0.4216 0.1752 0.3949 0.3392
0.0952 0.1667 0.1667 0.2525 0.2091 0.2091 0.2103 0.2103 0.0660 0.0660
0.0953 0.0953 0.1425 0.1425 0.0101 0.0768 0.0768 0.1211 0.0461 0.0626
0.0960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5252.17250873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.96234116
PAW double counting = 2078069.09311091 -2077664.68535896
entropy T*S EENTRO = -0.01914742
eigenvalues EBANDS = -92539.22742471
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90402.42130136 eV
energy without entropy = -90402.40215394 energy(sigma->0) = -90402.41491888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 122) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) : 0.6751287E+05 (-0.1634823E+05)
number of electron 164.0933599 magnetization
augmentation part 1.2766139 magnetization
Broyden mixing:
rms(total) = 0.25702E+02 rms(broyden)= 0.25698E+02
rms(prec ) = 0.26037E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6062
2.3775 2.2377 2.2377 1.9240 1.9240 1.7785 1.4136 1.3084 1.3084 0.8628
0.7901 0.6369 0.6369 0.6117 0.6117 0.3940 0.3940 0.4112 0.4112 0.3548
0.1811 0.2440 0.2440 0.1032 0.1773 0.1773 0.2270 0.2085 0.2085 0.0606
0.0606 0.0860 0.0860 0.1403 0.1403 0.0101 0.0764 0.0764 0.1086 0.1086
0.0462 0.0643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5237.55153746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.04975709
PAW double counting = 2161601.88711673 -2161199.12788178
entropy T*S EENTRO = -0.01142232
eigenvalues EBANDS = -25033.42816066
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22889.55444199 eV
energy without entropy = -22889.54301968 energy(sigma->0) = -22889.55063455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 123) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.3398945E+06 (-0.3540772E+06)
number of electron 164.3894549 magnetization
augmentation part 2.3496306 magnetization
Broyden mixing:
rms(total) = 0.26516E+02 rms(broyden)= 0.26514E+02
rms(prec ) = 0.26869E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6060
2.3410 2.2535 2.2535 1.9068 1.9068 1.7664 1.4645 1.3020 1.3020 0.8870
0.7728 0.6343 0.6343 0.5456 0.5456 0.6010 0.6010 0.1966 0.4206 0.4206
0.1056 0.2960 0.2960 0.2832 0.2529 0.2529 0.0671 0.0671 0.1620 0.1620
0.1167 0.1167 0.1848 0.1848 0.1368 0.1368 0.0101 0.0744 0.0744 0.0450
0.0632 0.1058 0.1058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5221.50037542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 61.77410060
PAW double counting = 2213518.90655152 -2213114.83063559
entropy T*S EENTRO = -0.01933612
eigenvalues EBANDS = -364941.04341737
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362784.08542599 eV
energy without entropy = -362784.06608986 energy(sigma->0) = -362784.07898061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 124) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.1061693E+07 (-0.1203610E+07)
number of electron 164.0806168 magnetization
augmentation part 1.5441512 magnetization
Broyden mixing:
rms(total) = 0.19095E+02 rms(broyden)= 0.19095E+02
rms(prec ) = 0.19452E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6109
2.2951 2.2765 2.2765 1.9366 1.9366 1.7397 1.4607 1.3176 1.3176 0.9539
0.6943 0.6943 0.7990 0.6312 0.6312 0.6005 0.6005 0.2085 0.3963 0.3963
0.4104 0.1154 0.3218 0.3218 0.2586 0.2586 0.1756 0.1756 0.0649 0.0649
0.0986 0.0986 0.1949 0.1949 0.1935 0.1423 0.1423 0.0101 0.0729 0.0729
0.1086 0.1086 0.0460 0.0633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5226.56893717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.36278717
PAW double counting = 2323818.42431028 -2323414.78249844
entropy T*S EENTRO = 0.00534572
eigenvalues EBANDS = -1426628.81569766
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1424476.74700371 eV
energy without entropy = -1424476.75234943 energy(sigma->0) = -1424476.74878562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 125) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) : 0.1336712E+07 (-0.4875477E+05)
number of electron 165.8119190 magnetization
augmentation part 1.5631942 magnetization
Broyden mixing:
rms(total) = 0.22750E+02 rms(broyden)= 0.22749E+02
rms(prec ) = 0.22990E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5632
2.3033 2.1331 2.1331 1.8698 1.3948 1.3948 1.0409 1.0409 0.9892 0.9892
0.6055 0.6055 0.6179 0.6179 0.6328 0.4676 0.3634 0.3634 0.1771 0.3067
0.3067 0.2317 0.2317 0.2380 0.1020 0.1353 0.1353 0.0706 0.0706 0.0936
0.0936 0.1462 0.1462 0.0102 0.1045 0.1045 0.0768 0.0768 0.0611 0.0452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5205.29612502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 60.49275764
PAW double counting = 2314923.27935576 -2314518.49200171
entropy T*S EENTRO = -0.02895201
eigenvalues EBANDS = -89937.72953243
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87765.14681138 eV
energy without entropy = -87765.11785937 energy(sigma->0) = -87765.13716071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 126) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.3844493E+06 (-0.4116411E+06)
number of electron 167.7821125 magnetization
augmentation part 0.8669780 magnetization
Broyden mixing:
rms(total) = 0.48134E+02 rms(broyden)= 0.48134E+02
rms(prec ) = 0.48250E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5549
2.3161 2.1394 2.1394 1.8689 1.4001 1.4001 1.0721 1.0721 0.9997 0.9997
0.6277 0.6277 0.6320 0.5754 0.5754 0.4703 0.3530 0.3530 0.1645 0.3039
0.3039 0.2755 0.2755 0.1078 0.1078 0.1809 0.1809 0.1472 0.1472 0.0615
0.0615 0.1764 0.0102 0.0600 0.0600 0.1051 0.1051 0.1333 0.0585 0.0585
0.0431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5170.39901323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.21312858
PAW double counting = 2431877.24831301 -2431473.29884334
entropy T*S EENTRO = -0.00803547
eigenvalues EBANDS = -474422.84815882
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -472214.46492288 eV
energy without entropy = -472214.45688741 energy(sigma->0) = -472214.46224439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 127) ---------------------------------------
eigenvalue-minimisations : 1164
total energy-change (2. order) : 0.1956604E+06 (-0.8345942E+05)
number of electron 170.5960633 magnetization
augmentation part 1.6273809 magnetization
Broyden mixing:
rms(total) = 0.65159E+02 rms(broyden)= 0.65158E+02
rms(prec ) = 0.65255E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5430
2.3153 2.1372 2.1372 1.8675 1.3921 1.3921 1.0602 1.0602 0.9715 0.9715
0.6378 0.6378 0.6612 0.5586 0.5586 0.1712 0.1712 0.3619 0.3619 0.4114
0.3443 0.2822 0.2822 0.2934 0.0990 0.2088 0.2088 0.1420 0.1420 0.0644
0.0644 0.0631 0.0631 0.0101 0.0035 0.1448 0.1448 0.1072 0.1072 0.0747
0.0747 0.0433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5170.51856148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.63501721
PAW double counting = 2431356.00239779 -2430952.05803081
entropy T*S EENTRO = -0.02166987
eigenvalues EBANDS = -278766.70182823
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -276554.03498899 eV
energy without entropy = -276554.01331913 energy(sigma->0) = -276554.02776570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 128) ---------------------------------------
eigenvalue-minimisations : 1336
total energy-change (2. order) :-0.2475743E+06 (-0.8319452E+05)
number of electron 170.0203152 magnetization
augmentation part 1.8136231 magnetization
Broyden mixing:
rms(total) = 0.63031E+02 rms(broyden)= 0.63031E+02
rms(prec ) = 0.63136E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5345
2.3157 2.1388 2.1388 1.8665 1.3963 1.3963 1.0814 1.0814 0.9659 0.9659
0.6355 0.6355 0.6818 0.5544 0.5544 0.3655 0.3655 0.3944 0.3944 0.1851
0.1851 0.2929 0.2929 0.2789 0.2077 0.2077 0.1394 0.1394 0.0716 0.0716
0.0743 0.0743 0.1538 0.1538 0.0101 0.0031 0.0570 0.0570 0.1037 0.1037
0.0435 0.0732 0.0732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5182.46057190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.05298682
PAW double counting = 2425531.75958028 -2425126.94934151
entropy T*S EENTRO = -0.02640215
eigenvalues EBANDS = -526336.32805440
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -524128.32411645 eV
energy without entropy = -524128.29771430 energy(sigma->0) = -524128.31531574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 129) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.2147046E+06 (-0.2469044E+06)
number of electron 169.5895196 magnetization
augmentation part 0.2522892 magnetization
Broyden mixing:
rms(total) = 0.94422E+02 rms(broyden)= 0.94422E+02
rms(prec ) = 0.94477E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5217
2.3158 2.1298 2.1298 1.8797 1.3859 1.3014 1.0621 1.0621 0.9746 0.8285
0.8285 0.6794 0.6794 0.5638 0.5638 0.3738 0.3738 0.3811 0.3811 0.1757
0.1757 0.2964 0.2964 0.2729 0.2091 0.2091 0.1330 0.1330 0.1907 0.0654
0.0654 0.0675 0.0675 0.1057 0.1057 0.1089 0.1089 0.0569 0.0569 0.0198
0.0198 0.0109 0.0658 0.0429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5184.62481888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.83761074
PAW double counting = 2426504.81929902 -2426099.90200015
entropy T*S EENTRO = -0.00614618
eigenvalues EBANDS = -741037.72385211
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -738832.97222117 eV
energy without entropy = -738832.96607498 energy(sigma->0) = -738832.97017244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 130) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.4103054E+07 (-0.9777298E+06)
number of electron 168.6616741 magnetization
augmentation part 0.0844887 magnetization
Broyden mixing:
rms(total) = 0.13417E+03 rms(broyden)= 0.13417E+03
rms(prec ) = 0.13421E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4450
2.0872 2.0872 1.4478 1.3653 1.0270 1.0270 0.9182 0.9182 0.8190 0.6573
0.6573 0.4587 0.3942 0.3235 0.3235 0.3347 0.3347 0.3239 0.3239 0.2849
0.1615 0.1241 0.1241 0.1372 0.1372 0.0770 0.1362 0.1162 0.1162 0.0620
0.0620 0.1002 0.0771 0.0771 0.0646 0.0316 0.0316 0.0188 0.0223 0.0098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5195.24027629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.27109962
PAW double counting = 2427798.41656814 -2427394.24165521
entropy T*S EENTRO = 0.00627228
eigenvalues EBANDS = -4844079.54197963
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4841886.70228469 eV
energy without entropy = -4841886.70855697 energy(sigma->0) = -4841886.70437545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 131) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) : 0.3106862E+07 (-0.1700332E+07)
number of electron 170.0819739 magnetization
augmentation part 1.1809080 magnetization
Broyden mixing:
rms(total) = 0.11016E+03 rms(broyden)= 0.11016E+03
rms(prec ) = 0.11023E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4393
2.0994 2.0994 1.5498 1.2550 1.0851 1.0851 0.9206 0.9206 0.8180 0.6452
0.6452 0.4557 0.3951 0.3210 0.3210 0.3478 0.3478 0.3255 0.3255 0.2859
0.1885 0.1403 0.1403 0.1007 0.1007 0.0903 0.1568 0.1123 0.1123 0.1050
0.1050 0.0723 0.0723 0.0513 0.0513 0.0290 0.0290 0.0105 0.0013 0.0502
0.0417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5210.97639896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 75.42442697
PAW double counting = 1869317.41669207 -1868910.24547115
entropy T*S EENTRO = 0.01077040
eigenvalues EBANDS = -1737208.55186389
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1735024.29415817 eV
energy without entropy = -1735024.30492856 energy(sigma->0) = -1735024.29774830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 132) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.8081364E+07 (-0.6843978E+07)
number of electron 168.4830502 magnetization
augmentation part 0.9163248 magnetization
Broyden mixing:
rms(total) = 0.12552E+03 rms(broyden)= 0.12552E+03
rms(prec ) = 0.12558E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4360
2.1030 2.1030 1.5938 1.2543 1.1259 1.1259 0.9186 0.9186 0.8284 0.6322
0.6322 0.3981 0.3981 0.3548 0.3548 0.3442 0.3442 0.3148 0.3148 0.1899
0.2839 0.2077 0.1021 0.1021 0.0890 0.1485 0.1485 0.1223 0.1223 0.0664
0.0664 0.0934 0.0934 0.1049 0.1049 0.0326 0.0326 0.0591 0.0178 0.0384
0.0096 0.0165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5213.54748107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 78.74153340
PAW double counting = 1873378.50927024 -1872971.01168441
entropy T*S EENTRO = -0.01363944
eigenvalues EBANDS = -9818573.87074589
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9816388.56506077 eV
energy without entropy = -9816388.55142132 energy(sigma->0) = -9816388.56051429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 133) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) : 0.6998727E+07 (-0.2023017E+07)
number of electron 167.8787210 magnetization
augmentation part -0.2063915 magnetization
Broyden mixing:
rms(total) = 0.18603E+03 rms(broyden)= 0.18603E+03
rms(prec ) = 0.18607E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4321
2.0961 2.0961 1.6068 1.2377 1.1550 1.1550 0.8998 0.8998 0.8412 0.6447
0.6447 0.4034 0.3686 0.3686 0.3473 0.3473 0.3208 0.3208 0.3188 0.1900
0.2625 0.2160 0.2160 0.2031 0.1406 0.1406 0.1097 0.0949 0.0949 0.0774
0.0774 0.0948 0.0948 0.1105 0.1105 0.0682 0.0682 0.0293 0.0293 0.0208
0.0100 0.0118 0.0381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5218.20024607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.44923498
PAW double counting = 1914880.32720094 -1914471.67577879
entropy T*S EENTRO = -0.00553845
eigenvalues EBANDS = -2819838.60108174
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2817661.07852274 eV
energy without entropy = -2817661.07298429 energy(sigma->0) = -2817661.07667659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 134) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.5307887E+07 (-0.7319738E+07)
number of electron 169.2141737 magnetization
augmentation part -0.2939836 magnetization
Broyden mixing:
rms(total) = 0.21310E+03 rms(broyden)= 0.21310E+03
rms(prec ) = 0.21314E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4236
2.0911 2.0911 1.6047 1.1472 1.1472 1.2000 0.9084 0.9084 0.8546 0.6141
0.6141 0.3667 0.3667 0.4033 0.3282 0.3282 0.3493 0.3493 0.1975 0.3235
0.2243 0.2243 0.2684 0.1317 0.1317 0.1368 0.1368 0.1581 0.1581 0.0937
0.0937 0.1075 0.0880 0.0880 0.0833 0.0833 0.0482 0.0482 0.0352 0.0245
0.0245 0.0104 0.0088 0.0377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5196.06759665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 72.00891194
PAW double counting = 1925228.64366505 -1924817.39870159
entropy T*S EENTRO = -0.02368342
eigenvalues EBANDS = -8127748.22826652
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8125548.43798479 eV
energy without entropy = -8125548.41430136 energy(sigma->0) = -8125548.43009031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 135) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) :-0.1541928E+07 (-0.8690244E+07)
number of electron 168.3725938 magnetization
augmentation part -0.9156692 magnetization
Broyden mixing:
rms(total) = 0.28307E+03 rms(broyden)= 0.28307E+03
rms(prec ) = 0.28309E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3906
2.2211 1.6882 1.6882 1.1002 1.1002 0.9678 0.9678 0.5302 0.4406 0.4406
0.4459 0.4459 0.3585 0.3585 0.2725 0.2725 0.1892 0.2439 0.2439 0.1482
0.1835 0.0905 0.0905 0.0975 0.0975 0.1224 0.1224 0.1349 0.1349 0.0900
0.0689 0.0689 0.0455 0.0455 0.0288 0.0293 0.0149 0.0149 0.0111 0.0070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5195.49325307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.96128959
PAW double counting = 1926538.67927279 -1926127.44972456
entropy T*S EENTRO = -0.01312424
eigenvalues EBANDS = -9669679.94019999
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9667476.62805308 eV
energy without entropy = -9667476.61492884 energy(sigma->0) = -9667476.62367833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 136) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.1752242E+08 (-0.2666693E+08)
number of electron 169.2138267 magnetization
augmentation part -0.5539165 magnetization
Broyden mixing:
rms(total) = 0.24354E+03 rms(broyden)= 0.24354E+03
rms(prec ) = 0.24357E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3812
2.2072 1.6662 1.6662 1.0855 1.0855 0.9908 0.9908 0.5943 0.4595 0.4595
0.4118 0.4118 0.3693 0.3693 0.2512 0.2512 0.2435 0.2435 0.1714 0.2163
0.1226 0.1226 0.1070 0.1238 0.1238 0.0883 0.0883 0.1164 0.1164 0.0647
0.0647 0.0272 0.0693 0.0693 0.0617 0.0427 0.0427 0.0147 0.0103 0.0071
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5192.62414672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.01526807
PAW double counting = 2361553.06235044 -2361136.77635234
entropy T*S EENTRO = -0.03676937
eigenvalues EBANDS = -27192098.15660636
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -27189895.88856990 eV
energy without entropy =-27189895.85180052 energy(sigma->0) =-27189895.87631344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 137) ---------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) :-0.6027043E+07 (-0.3222392E+08)
number of electron 168.6963078 magnetization
augmentation part -0.0999468 magnetization
Broyden mixing:
rms(total) = 0.23543E+03 rms(broyden)= 0.23543E+03
rms(prec ) = 0.23545E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3745
2.2180 1.6455 1.6455 1.0865 1.0865 1.0215 1.0215 0.5926 0.4494 0.4494
0.3747 0.3747 0.3807 0.3807 0.2042 0.2795 0.2795 0.2460 0.2460 0.1099
0.1099 0.0996 0.1765 0.0972 0.0972 0.1327 0.1327 0.1088 0.1088 0.1198
0.0493 0.0775 0.0775 0.0524 0.0524 0.0414 0.0243 0.0243 0.0144 0.0184
0.0137 0.0090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5201.94608548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.33091349
PAW double counting = 2377924.53642185 -2377508.15155457
entropy T*S EENTRO = 0.01688517
eigenvalues EBANDS = -33219134.16807253
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -33216938.75380565 eV
energy without entropy =-33216938.77069082 energy(sigma->0) =-33216938.75943404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 138) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.5422849E+08 (-0.8595724E+08)
number of electron 168.6169531 magnetization
augmentation part -0.0137920 magnetization
Broyden mixing:
rms(total) = 0.27380E+03 rms(broyden)= 0.27380E+03
rms(prec ) = 0.27383E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3686
2.2157 1.6437 1.6437 1.1068 1.1068 1.0037 1.0037 0.5804 0.4736 0.4736
0.3767 0.3767 0.3736 0.3736 0.2367 0.2903 0.2903 0.2295 0.2295 0.1796
0.1015 0.1024 0.1024 0.1390 0.1390 0.1032 0.1032 0.0723 0.0930 0.0930
0.1191 0.0841 0.0841 0.0643 0.0643 0.0245 0.0245 0.0362 0.0362 0.0183
0.0137 0.0137 0.0092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5197.82513342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.11448142
PAW double counting = 2345067.39783458 -2344649.39588366
entropy T*S EENTRO = -0.02374593
eigenvalues EBANDS = -87447630.77430572
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87445430.87906635 eV
energy without entropy =-87445430.85532041 energy(sigma->0) =-87445430.87115103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 139) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.3325497E+08 (-0.5248636E+08)
number of electron 168.2079870 magnetization
augmentation part 0.8714016 magnetization
Broyden mixing:
rms(total) = 0.25892E+03 rms(broyden)= 0.25892E+03
rms(prec ) = 0.25894E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3626
2.2200 1.6453 1.6453 1.0896 1.0896 1.0179 1.0179 0.5827 0.4817 0.4817
0.3744 0.3744 0.3794 0.3794 0.2279 0.2896 0.2896 0.2207 0.2207 0.1709
0.1603 0.1603 0.1024 0.1024 0.0977 0.1186 0.1186 0.0907 0.0907 0.0661
0.0661 0.1141 0.0851 0.0851 0.0597 0.0597 0.0340 0.0340 0.0255 0.0255
0.0209 0.0140 0.0086 0.0177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5203.37457211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.01246960
PAW double counting = 2351779.98249092 -2351363.28115918
entropy T*S EENTRO = -0.01594209
eigenvalues EBANDS = -54192649.61562761
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54190456.66465408 eV
energy without entropy =-54190456.64871198 energy(sigma->0) =-54190456.65934005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 140) ---------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) : 0.3986472E+08 (-0.1387417E+08)
number of electron 169.6798679 magnetization
augmentation part 1.5179519 magnetization
Broyden mixing:
rms(total) = 0.18215E+03 rms(broyden)= 0.18215E+03
rms(prec ) = 0.18218E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2889
1.5554 1.5554 1.1249 1.1249 0.9125 0.5782 0.4796 0.4796 0.3757 0.3757
0.1760 0.2155 0.2155 0.2232 0.2232 0.1490 0.1490 0.0862 0.0942 0.0942
0.1705 0.1449 0.1449 0.1169 0.1169 0.0539 0.0539 0.0741 0.0741 0.0851
0.0746 0.0615 0.0615 0.0359 0.0359 0.0104 0.0041 0.0041 0.0225 0.0225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5205.55801955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.05736291
PAW double counting = 2329101.35732596 -2328683.31703838
entropy T*S EENTRO = 0.00829640
eigenvalues EBANDS = -14327923.84925469
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14325732.67364095 eV
energy without entropy =-14325732.68193734 energy(sigma->0) =-14325732.67640641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 141) ---------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) :-0.9148352E+07 (-0.2168192E+08)
number of electron 169.3278423 magnetization
augmentation part 0.7123968 magnetization
Broyden mixing:
rms(total) = 0.16089E+03 rms(broyden)= 0.16089E+03
rms(prec ) = 0.16091E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2867
1.5576 1.5576 1.1247 1.1247 0.9105 0.5788 0.4873 0.4873 0.3756 0.3756
0.1802 0.2224 0.2224 0.2223 0.2223 0.1533 0.1533 0.1871 0.1492 0.1492
0.1080 0.1080 0.0869 0.1288 0.1288 0.0973 0.0973 0.0662 0.0662 0.0829
0.0728 0.0728 0.0356 0.0356 0.0321 0.0321 0.0109 0.0097 0.0097 0.0165
0.0165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5198.84682106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.09688811
PAW double counting = 2308048.95626610 -2307629.82230897
entropy T*S EENTRO = -0.01883404
eigenvalues EBANDS = -23476287.91917213
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23474084.92629558 eV
energy without entropy =-23474084.90746155 energy(sigma->0) =-23474084.92001757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 142) ---------------------------------------
eigenvalue-minimisations : 1456
total energy-change (2. order) : 0.7426603E+07 (-0.1570597E+08)
number of electron 168.7233162 magnetization
augmentation part 0.5115712 magnetization
Broyden mixing:
rms(total) = 0.20112E+03 rms(broyden)= 0.20112E+03
rms(prec ) = 0.20114E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2821
1.5331 1.5331 1.1403 1.1403 0.9146 0.5799 0.4940 0.4940 0.3671 0.3671
0.2382 0.2382 0.1809 0.2257 0.2257 0.1412 0.1412 0.1723 0.1723 0.0992
0.0992 0.0902 0.1226 0.1226 0.0858 0.0858 0.1285 0.0895 0.0895 0.0993
0.0740 0.0740 0.0496 0.0496 0.0403 0.0403 0.0368 0.0368 0.0103 0.0182
0.0005 0.0065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5213.86064977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.67470035
PAW double counting = 2341001.04696542 -2340581.29522065
entropy T*S EENTRO = -0.00875278
eigenvalues EBANDS = -16049670.40419033
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16047482.21946136 eV
energy without entropy =-16047482.21070858 energy(sigma->0) =-16047482.21654377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 143) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) :-0.6026607E+07 (-0.2044755E+08)
number of electron 168.7473171 magnetization
augmentation part -0.7013894 magnetization
Broyden mixing:
rms(total) = 0.31038E+03 rms(broyden)= 0.31038E+03
rms(prec ) = 0.31039E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2785
1.5335 1.5335 1.0927 1.0927 0.9168 0.6019 0.4891 0.4891 0.3683 0.3683
0.2851 0.2322 0.2322 0.1630 0.1630 0.1677 0.1677 0.1888 0.1888 0.0833
0.0833 0.1487 0.1487 0.1426 0.1426 0.0694 0.0694 0.1015 0.1015 0.0749
0.0749 0.0867 0.0745 0.0745 0.0366 0.0366 0.0418 0.0418 0.0219 0.0106
0.0263 0.0029 0.0064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -115.00623737
-Hartree energ DENC = -5222.40208089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.45572458
PAW double counting = 2321625.05209748 -2321206.25048396
entropy T*S EENTRO = -0.04829364
eigenvalues EBANDS = -22076266.62902710
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22074089.19437712 eV
energy without entropy =-22074089.14608349 energy(sigma->0) =-22074089.17827925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 144) ---------------------------------------
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| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 9 2 16 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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