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 2024.09.02 10:15:34
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 = 2
MAGMOM = 34*0 0.107
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 0.32
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 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
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 = 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
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 H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (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 0.354 0.484 0.737- 16 2.44 20 2.48 24 2.62 10 2.65
2 0.327 0.687 0.488- 33 1.80 24 2.35 5 2.49
3 0.838 0.646 0.003- 26 0.52 29 1.96 30 2.32
4 0.126 0.198 0.870- 9 2.39
5 0.515 0.775 0.586- 22 2.04 2 2.49
6 0.710 0.536 0.231- 29 1.81 15 2.42
7 0.118 0.632 0.821-
8 0.213 0.471 0.289- 10 2.40 27 2.50 15 2.52
9 0.328 0.209 0.704- 4 2.39 17 2.39
10 0.317 0.463 0.497- 32 2.37 8 2.40 1 2.65
11 0.402 0.848 0.025- 18 2.36
12 0.841 0.817 0.454- 22 2.34
13 0.108 0.371 0.080- 19 0.80 31 1.25 27 1.58
14 0.946 0.020 0.516-
15 0.894 0.440 0.285- 6 2.42 8 2.52
16 0.653 0.527 0.744- 1 2.44
17 0.517 0.254 0.860- 9 2.39
18 0.278 0.820 0.832- 11 2.36
19 0.093 0.344 0.027- 13 0.80 31 0.90 27 2.10
20 0.101 0.406 0.766- 28 2.05 1 2.48
21 0.298 0.701 0.082- 30 2.35 23 2.45
22 0.746 0.724 0.571- 5 2.04 12 2.34
23 0.132 0.620 0.207- 33 2.01 21 2.45
24 0.385 0.606 0.643- 32 2.26 2 2.35 1 2.62
25 0.820 0.982 0.797-
26 0.778 0.657 0.001- 3 0.52 30 1.90 29 1.98
27 0.297 0.382 0.136- 13 1.58 19 2.10 8 2.50
28 0.841 0.399 0.724- 20 2.05
29 0.766 0.619 0.170- 6 1.81 3 1.96 26 1.98 30 2.10
30 0.603 0.696 0.103- 26 1.90 29 2.10 3 2.32 21 2.35
31 0.002 0.366 0.993- 19 0.90 13 1.25
32 0.539 0.547 0.501- 24 2.26 10 2.37
33 0.271 0.631 0.362- 2 1.80 23 2.01
34 0.551 0.797 0.421-
35 0.307 0.812 0.487-
-----------------------------------------------------------------------------
| |
| 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 = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 2.5659458966
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 19.6631000000, 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 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
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 overall 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 : 1632.9616
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
position of ions in fractional coordinates (direct lattice)
0.354264390 0.483910500 0.736843290
0.326913830 0.686879180 0.488371390
0.838420960 0.645536450 0.003243790
0.125583390 0.198340720 0.870118830
0.514878670 0.775131260 0.585771590
0.709812020 0.535529420 0.231183030
0.117759630 0.632044520 0.820787640
0.213025730 0.470846560 0.288841620
0.328393740 0.208839590 0.703877060
0.317416550 0.463106850 0.496926000
0.402036370 0.848265270 0.025360940
0.840831310 0.816784850 0.453671290
0.107509540 0.371293400 0.080448210
0.946080010 0.020475810 0.515940620
0.894295110 0.439995570 0.284980030
0.653005590 0.526778610 0.743872950
0.516709240 0.253540140 0.860273010
0.277622430 0.820203800 0.832466670
0.093117100 0.343692060 0.026887560
0.101423510 0.406487610 0.765941590
0.298379340 0.700640670 0.081938850
0.745556870 0.723993270 0.570718990
0.131897220 0.619501860 0.206799210
0.385337540 0.605915930 0.643045260
0.820003900 0.982229210 0.797248170
0.778191250 0.657151030 0.001259730
0.297155120 0.381758140 0.135514420
0.840729450 0.399157020 0.723970150
0.766255490 0.618582590 0.169988770
0.603174910 0.696123880 0.102858850
0.002220720 0.365918390 0.992734040
0.539422480 0.546952320 0.500742300
0.271491690 0.631104720 0.362433960
0.551401870 0.797060770 0.421144960
0.306630870 0.812485820 0.487105460
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050856681 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.050856681 0.046137123
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 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
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 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 88
number of dos NEDOS = 301 number of ions NIONS = 35
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 207360
max r-space proj IRMAX = 1449 max aug-charges IRDMAX= 4445
dimension x,y,z NGX = 40 NGY = 96 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 192 NGZF= 108
support grid NGXF= 80 NGYF= 192 NGZF= 108
ions per type = 32 1 2
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.12, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.23, 16.57 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 = 2 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 32.07 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 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
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 1.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 136.0000 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 = 0.28E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 46.66 314.85
Fermi-wavevector in a.u.,A,eV,Ry = 0.714928 1.351019 6.954243 0.511122
Thomas-Fermi vector in A = 1.802956
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
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 20
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 : 1632.96
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.35426439 0.48391050 0.73684329
0.32691383 0.68687918 0.48837139
0.83842096 0.64553645 0.00324379
0.12558339 0.19834072 0.87011883
0.51487867 0.77513126 0.58577159
0.70981202 0.53552942 0.23118303
0.11775963 0.63204452 0.82078764
0.21302573 0.47084656 0.28884162
0.32839374 0.20883959 0.70387706
0.31741655 0.46310685 0.49692600
0.40203637 0.84826527 0.02536094
0.84083131 0.81678485 0.45367129
0.10750954 0.37129340 0.08044821
0.94608001 0.02047581 0.51594062
0.89429511 0.43999557 0.28498003
0.65300559 0.52677861 0.74387295
0.51670924 0.25354014 0.86027301
0.27762243 0.82020380 0.83246667
0.09311710 0.34369206 0.02688756
0.10142351 0.40648761 0.76594159
0.29837934 0.70064067 0.08193885
0.74555687 0.72399327 0.57071899
0.13189722 0.61950186 0.20679921
0.38533754 0.60591593 0.64304526
0.82000390 0.98222921 0.79724817
0.77819125 0.65715103 0.00125973
0.29715512 0.38175814 0.13551442
0.84072945 0.39915702 0.72397015
0.76625549 0.61858259 0.16998877
0.60317491 0.69612388 0.10285885
0.00222072 0.36591839 0.99273404
0.53942248 0.54695232 0.50074230
0.27149169 0.63110472 0.36243396
0.55140187 0.79706077 0.42114496
0.30663087 0.81248582 0.48710546
position of ions in cartesian coordinates (Angst):
2.71476345 9.51518055 7.98536231
2.50517337 13.50617400 5.29260773
6.42490366 12.69324777 0.03515380
0.96235808 3.89999341 9.42970399
3.94556674 15.24148348 6.34815902
5.43936049 10.53016854 2.50539060
0.90240382 12.42795460 8.89508906
1.63243747 9.25830299 3.13025173
2.51651407 4.10643374 7.62809871
2.43239476 9.10611630 5.38531626
3.08084491 16.67952483 0.27484310
6.44337441 16.06052218 4.91655372
0.82385636 7.30077925 0.87183817
7.24990572 0.40261790 5.59138264
6.85307286 8.65167689 3.08840268
5.00404714 10.35810049 8.06154457
3.95959458 4.98538513 9.32300228
2.12744844 16.12774934 9.02165774
0.71356565 6.75805134 0.29138748
0.77721850 7.99280652 8.30070816
2.28651072 13.77676756 0.88799262
5.71327685 14.23595207 6.18503008
1.01074159 12.18132702 2.24113681
2.95288010 11.91418552 6.96884867
6.28377189 19.31367118 8.63998570
5.96335737 12.92162642 0.01365202
2.27712940 7.50654848 1.46860500
6.44259385 7.84866440 7.84585275
5.87189245 12.16325133 1.84221250
4.62218965 13.68795346 1.11470810
0.01701760 7.19508989 10.75851690
4.13364841 10.75477816 5.42667450
2.08046797 12.40947522 3.92779106
4.22544767 15.67268563 4.56405743
2.34974302 15.97598993 5.27888852
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 29568
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 29692
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 29632
maximum and minimum number of plane-waves per node : 29735 29568
maximum number of plane-waves: 29735
maximum index in each direction:
IXMAX= 12 IYMAX= 32 IZMAX= 17
IXMIN= -12 IYMIN= -32 IZMIN= -18
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 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 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 186675. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3170. kBytes
fftplans : 15017. kBytes
grid : 53760. kBytes
one-center: 215. kBytes
wavefun : 84513. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 65 NGZ = 35
(NGX = 80 NGY =192 NGZ =108)
gives a total of 56875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 136.0000000 magnetization 0.1070000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1358
Maximum index for augmentation-charges 1052 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.151
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.1077207E+04 (-0.3869990E+04)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -4774.33809557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -289.07965516
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00876070
eigenvalues EBANDS = -188.07669507
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1077.20736166 eV
energy without entropy = 1077.21612237 energy(sigma->0) = 1077.21028190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.6633467E+03 (-0.6360960E+03)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -4774.33809557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -289.07965516
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00860452
eigenvalues EBANDS = -851.42355586
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 413.86065705 eV
energy without entropy = 413.86926157 energy(sigma->0) = 413.86352523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2664
total energy-change (2. order) :-0.1553443E+03 (-0.1489471E+03)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -4774.33809557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -289.07965516
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01166988
eigenvalues EBANDS = -1006.76481362
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 258.51633393 eV
energy without entropy = 258.52800381 energy(sigma->0) = 258.52022389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.1592810E+02 (-0.1556150E+02)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -4774.33809557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -289.07965516
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.04166262
eigenvalues EBANDS = -1022.66291742
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 242.58823739 eV
energy without entropy = 242.62990001 energy(sigma->0) = 242.60212493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) :-0.7736894E+00 (-0.7684328E+00)
number of electron 136.0000047 magnetization 0.1019110
augmentation part -8.0503837 magnetization 0.0294254
Broyden mixing:
rms(total) = 0.10484E+03 rms(broyden)= 0.10484E+03
rms(prec ) = 0.10492E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -4774.33809557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -289.07965516
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.04586874
eigenvalues EBANDS = -1023.43240067
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 241.81454802 eV
energy without entropy = 241.86041676 energy(sigma->0) = 241.82983760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2528
total energy-change (2. order) : 0.2635739E+02 (-0.9794474E+02)
number of electron 136.0000027 magnetization 0.1149536
augmentation part -6.8934772 magnetization -0.0756955
Broyden mixing:
rms(total) = 0.96554E+01 rms(broyden)= 0.96541E+01
rms(prec ) = 0.10633E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9748
0.9748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5122.47127761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.80050678
PAW double counting = 947188.29377046 -946631.70863889
entropy T*S EENTRO = 0.02226300
eigenvalues EBANDS = -653.70563818
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 268.17193755 eV
energy without entropy = 268.14967455 energy(sigma->0) = 268.16451655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.1148432E+02 (-0.6846498E+02)
number of electron 136.0000037 magnetization 0.1294100
augmentation part -7.4936953 magnetization -0.1278446
Broyden mixing:
rms(total) = 0.14558E+02 rms(broyden)= 0.14558E+02
rms(prec ) = 0.15248E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8706
1.1759 0.5652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -4849.19798827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.93404772
PAW double counting = 859485.23787143 -858928.05320449
entropy T*S EENTRO = 0.02278139
eigenvalues EBANDS = -914.96111783
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 279.65626007 eV
energy without entropy = 279.63347868 energy(sigma->0) = 279.64866627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) : 0.5272124E+02 (-0.2616523E+02)
number of electron 136.0000032 magnetization 0.1389972
augmentation part -7.5182549 magnetization -0.0964127
Broyden mixing:
rms(total) = 0.17099E+02 rms(broyden)= 0.17099E+02
rms(prec ) = 0.17204E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8498
1.6061 0.6701 0.2730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -4965.05430453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.53719424
PAW double counting = 1005997.61388557 -1005441.25304708
entropy T*S EENTRO = -0.00772028
eigenvalues EBANDS = -746.92608961
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 332.37749539 eV
energy without entropy = 332.38521567 energy(sigma->0) = 332.38006882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.5837351E+01 (-0.9910908E+01)
number of electron 136.0000034 magnetization 0.1421577
augmentation part -7.6078849 magnetization -0.0434129
Broyden mixing:
rms(total) = 0.12620E+02 rms(broyden)= 0.12620E+02
rms(prec ) = 0.12764E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7127
1.7178 0.6948 0.2190 0.2190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5005.78558246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.67094288
PAW double counting = 1129872.09941772 -1129316.29272341
entropy T*S EENTRO = -0.04510265
eigenvalues EBANDS = -712.30688733
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 326.54014454 eV
energy without entropy = 326.58524720 energy(sigma->0) = 326.55517876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.1608527E+00 (-0.2834969E+01)
number of electron 136.0000034 magnetization 0.1476374
augmentation part -7.6300253 magnetization -0.0762452
Broyden mixing:
rms(total) = 0.90919E+01 rms(broyden)= 0.90918E+01
rms(prec ) = 0.92491E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7174
0.9686 0.9254 0.9254 0.4996 0.2682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -4990.70428188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.23885320
PAW double counting = 1181377.20450842 -1180821.74757768
entropy T*S EENTRO = -0.01786629
eigenvalues EBANDS = -727.33689773
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 326.70099720 eV
energy without entropy = 326.71886349 energy(sigma->0) = 326.70695263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) :-0.4197547E+01 (-0.7730559E+01)
number of electron 136.0000034 magnetization 0.1370325
augmentation part -7.7351161 magnetization 0.1172363
Broyden mixing:
rms(total) = 0.13089E+02 rms(broyden)= 0.13089E+02
rms(prec ) = 0.13191E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8425
1.4439 1.4439 1.0136 0.5220 0.3159 0.3159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -4946.23595671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.93828529
PAW double counting = 1112219.53163513 -1111664.30422026
entropy T*S EENTRO = 0.01449842
eigenvalues EBANDS = -776.10618635
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 322.50345049 eV
energy without entropy = 322.48895207 energy(sigma->0) = 322.49861768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.3073420E+01 (-0.1087363E+01)
number of electron 136.0000033 magnetization 0.1306226
augmentation part -7.7922543 magnetization 0.0704926
Broyden mixing:
rms(total) = 0.13146E+02 rms(broyden)= 0.13146E+02
rms(prec ) = 0.13211E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8561
1.7491 1.7491 1.0225 0.5035 0.3358 0.3358 0.2971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -4974.29941770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.24151271
PAW double counting = 1152188.18957361 -1151633.48836393
entropy T*S EENTRO = -0.00030235
eigenvalues EBANDS = -745.12507245
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 325.57687004 eV
energy without entropy = 325.57717238 energy(sigma->0) = 325.57697082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.3189904E+01 (-0.2854281E+00)
number of electron 136.0000034 magnetization 0.0800408
augmentation part -7.7667716 magnetization 0.2727874
Broyden mixing:
rms(total) = 0.10552E+02 rms(broyden)= 0.10552E+02
rms(prec ) = 0.10588E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9529
2.0643 2.0643 1.1344 0.5556 0.5556 0.5346 0.3573 0.3573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -4987.66318253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.72203992
PAW double counting = 1220613.31059521 -1220059.03979358
entropy T*S EENTRO = -0.01558304
eigenvalues EBANDS = -728.64518773
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 328.76677397 eV
energy without entropy = 328.78235701 energy(sigma->0) = 328.77196831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.8372256E+00 (-0.7182403E+00)
number of electron 136.0000033 magnetization 0.0174936
augmentation part -7.6883969 magnetization 0.5187940
Broyden mixing:
rms(total) = 0.96613E+01 rms(broyden)= 0.96613E+01
rms(prec ) = 0.97448E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9656
3.4228 1.2515 1.2515 0.6076 0.5691 0.5691 0.3595 0.3595 0.2997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -4996.31166079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.11841660
PAW double counting = 1314244.65393112 -1313690.88183340
entropy T*S EENTRO = -0.01888709
eigenvalues EBANDS = -720.93555039
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 327.92954840 eV
energy without entropy = 327.94843550 energy(sigma->0) = 327.93584410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.1384233E+01 (-0.1588656E+01)
number of electron 136.0000035 magnetization 0.0230287
augmentation part -7.7243860 magnetization 0.0066950
Broyden mixing:
rms(total) = 0.47283E+01 rms(broyden)= 0.47282E+01
rms(prec ) = 0.48755E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9054
2.9805 1.1877 1.1877 0.8877 0.8877 0.4192 0.4192 0.3159 0.3841 0.3841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -4997.43229607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.03294469
PAW double counting = 1453176.30858011 -1452623.04837727
entropy T*S EENTRO = -0.02112492
eigenvalues EBANDS = -719.00202159
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 329.31378112 eV
energy without entropy = 329.33490604 energy(sigma->0) = 329.32082276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.1545575E+01 (-0.3761797E+00)
number of electron 136.0000034 magnetization 0.0053749
augmentation part -7.7095322 magnetization 0.6057875
Broyden mixing:
rms(total) = 0.33530E+01 rms(broyden)= 0.33530E+01
rms(prec ) = 0.34566E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8289
2.9831 1.1966 1.1966 0.8919 0.8919 0.4183 0.4183 0.3826 0.3826 0.3180
0.0381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5004.28674261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.26271293
PAW double counting = 1479063.42026613 -1478510.09599244
entropy T*S EENTRO = 0.09048062
eigenvalues EBANDS = -710.54790818
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 330.85935616 eV
energy without entropy = 330.76887553 energy(sigma->0) = 330.82919595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.2694399E+00 (-0.3165459E-01)
number of electron 136.0000034 magnetization 0.0044143
augmentation part -7.7179184 magnetization 0.5724769
Broyden mixing:
rms(total) = 0.29842E+01 rms(broyden)= 0.29842E+01
rms(prec ) = 0.30944E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7946
3.0077 1.1788 1.1788 0.8968 0.8968 0.4175 0.4175 0.3837 0.3443 0.3443
0.2642 0.2047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5005.10513898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.25860069
PAW double counting = 1487415.08579986 -1486861.74899610
entropy T*S EENTRO = 0.08979034
eigenvalues EBANDS = -709.47602387
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 331.12879610 eV
energy without entropy = 331.03900577 energy(sigma->0) = 331.09886599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.3134444E-01 (-0.1990589E-02)
number of electron 136.0000034 magnetization -0.0104669
augmentation part -7.7173137 magnetization 0.5520484
Broyden mixing:
rms(total) = 0.29193E+01 rms(broyden)= 0.29193E+01
rms(prec ) = 0.30308E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7534
2.8516 1.1078 1.1078 0.9595 0.9595 0.3970 0.3970 0.4112 0.3664 0.3115
0.3208 0.3208 0.2826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5005.20332813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.26390041
PAW double counting = 1487765.75119462 -1487212.41158221
entropy T*S EENTRO = 0.08980566
eigenvalues EBANDS = -709.34401453
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 331.16014054 eV
energy without entropy = 331.07033489 energy(sigma->0) = 331.13020532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.4375926E-01 (-0.5017796E-02)
number of electron 136.0000035 magnetization 0.0068106
augmentation part -7.7147584 magnetization 0.5362772
Broyden mixing:
rms(total) = 0.29626E+01 rms(broyden)= 0.29626E+01
rms(prec ) = 0.30745E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7182
2.8433 1.1219 1.1219 0.9559 0.9559 0.4241 0.3622 0.3094 0.3893 0.3893
0.3466 0.3466 0.2442 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5004.87706668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.28717971
PAW double counting = 1485977.76507228 -1485424.39387912
entropy T*S EENTRO = 0.08507944
eigenvalues EBANDS = -709.63009197
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 331.20389980 eV
energy without entropy = 331.11882036 energy(sigma->0) = 331.17553999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.2431948E+00 (-0.2416292E-02)
number of electron 136.0000035 magnetization -0.0406334
augmentation part -7.7150240 magnetization 0.5049025
Broyden mixing:
rms(total) = 0.30701E+01 rms(broyden)= 0.30701E+01
rms(prec ) = 0.31853E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7799
2.8650 1.1128 1.1128 0.7664 0.7664 0.9400 0.9400 0.4320 0.4501 0.4501
0.4700 0.3944 0.3037 0.3476 0.3476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5003.36898079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.30626773
PAW double counting = 1479564.52367594 -1479011.15583643
entropy T*S EENTRO = 0.08481022
eigenvalues EBANDS = -711.35866180
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 330.96070496 eV
energy without entropy = 330.87589474 energy(sigma->0) = 330.93243489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.7232265E+00 (-0.1581812E-01)
number of electron 136.0000035 magnetization -0.0837518
augmentation part -7.7003802 magnetization 0.2659173
Broyden mixing:
rms(total) = 0.25946E+01 rms(broyden)= 0.25946E+01
rms(prec ) = 0.26864E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8364
2.8294 1.2802 1.2802 1.1563 1.1563 0.9623 0.9623 0.4621 0.4875 0.4875
0.4451 0.4451 0.3575 0.3575 0.3023 0.4115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5006.86420064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.36461117
PAW double counting = 1500168.93207507 -1499615.52861880
entropy T*S EENTRO = 0.05924493
eigenvalues EBANDS = -707.09192350
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 331.68393145 eV
energy without entropy = 331.62468652 energy(sigma->0) = 331.66418314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.3286468E+00 (-0.9714577E-01)
number of electron 136.0000035 magnetization -0.0790034
augmentation part -7.6811938 magnetization -0.2480287
Broyden mixing:
rms(total) = 0.19713E+01 rms(broyden)= 0.19713E+01
rms(prec ) = 0.20029E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7981
2.8330 1.3007 1.3007 1.1435 1.1435 0.9653 0.9653 0.4643 0.4864 0.4864
0.4447 0.3906 0.3906 0.3522 0.3522 0.2972 0.2504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5010.13775686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.44197224
PAW double counting = 1532243.38529914 -1531689.94470855
entropy T*S EENTRO = 0.01289938
eigenvalues EBANDS = -703.40314814
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 332.01257828 eV
energy without entropy = 331.99967891 energy(sigma->0) = 332.00827849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.4754528E-01 (-0.5148146E-02)
number of electron 136.0000035 magnetization -0.0592974
augmentation part -7.6829421 magnetization -0.1597612
Broyden mixing:
rms(total) = 0.19076E+01 rms(broyden)= 0.19076E+01
rms(prec ) = 0.19486E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7834
2.8307 1.3956 1.3956 1.1348 1.1348 0.9502 0.9502 0.4676 0.4844 0.4844
0.3709 0.3709 0.4153 0.4153 0.3017 0.3803 0.3089 0.3089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5009.67217061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.44330249
PAW double counting = 1532164.03601567 -1531610.59950259
entropy T*S EENTRO = 0.01782517
eigenvalues EBANDS = -703.91579769
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 331.96503300 eV
energy without entropy = 331.94720783 energy(sigma->0) = 331.95909128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.1067403E+00 (-0.1040352E-01)
number of electron 136.0000035 magnetization -0.0633267
augmentation part -7.6827807 magnetization -0.2340198
Broyden mixing:
rms(total) = 0.19796E+01 rms(broyden)= 0.19796E+01
rms(prec ) = 0.20227E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8211
2.8296 1.7403 1.7403 1.1210 1.1210 0.9594 0.9594 0.4714 0.5226 0.5226
0.5010 0.5010 0.4332 0.4332 0.4196 0.3537 0.3537 0.3052 0.3127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5009.30289956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.46687174
PAW double counting = 1531255.24829405 -1530701.81383533
entropy T*S EENTRO = 0.03209207
eigenvalues EBANDS = -704.38045238
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 331.85829266 eV
energy without entropy = 331.82620059 energy(sigma->0) = 331.84759530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.6976556E-01 (-0.1862113E-01)
number of electron 136.0000035 magnetization -0.0615943
augmentation part -7.6783904 magnetization -0.3795064
Broyden mixing:
rms(total) = 0.19787E+01 rms(broyden)= 0.19787E+01
rms(prec ) = 0.20003E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8927
2.8814 2.2775 2.2775 1.2140 1.2140 0.4728 0.8097 0.8097 0.9386 0.9386
0.4804 0.4804 0.5008 0.5008 0.3966 0.3027 0.3538 0.3538 0.3256 0.3256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5010.93454576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.46267566
PAW double counting = 1543160.80915821 -1542607.36169574
entropy T*S EENTRO = 0.03331112
eigenvalues EBANDS = -702.69745949
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 331.92805823 eV
energy without entropy = 331.89474711 energy(sigma->0) = 331.91695452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.1240856E-02 (-0.4204064E-01)
number of electron 136.0000035 magnetization -0.0742376
augmentation part -7.6702764 magnetization -0.3514079
Broyden mixing:
rms(total) = 0.25830E+01 rms(broyden)= 0.25830E+01
rms(prec ) = 0.25901E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8787
2.9363 2.3996 2.3996 1.1865 1.1865 0.4729 0.8358 0.8358 0.9263 0.9263
0.4790 0.4790 0.4993 0.4993 0.3408 0.3408 0.3568 0.3568 0.3036 0.3607
0.3309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5014.34226134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.36625159
PAW double counting = 1584780.98766550 -1584227.53439113
entropy T*S EENTRO = 0.02601235
eigenvalues EBANDS = -699.38592198
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 331.92681737 eV
energy without entropy = 331.90080501 energy(sigma->0) = 331.91814658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.4033703E-01 (-0.1932412E-01)
number of electron 136.0000035 magnetization -0.1228574
augmentation part -7.6724489 magnetization -0.1904137
Broyden mixing:
rms(total) = 0.28474E+01 rms(broyden)= 0.28474E+01
rms(prec ) = 0.28596E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8666
2.9350 2.4021 2.4021 1.1870 1.1870 0.8805 0.8805 0.9096 0.9096 0.4731
0.5077 0.5077 0.4898 0.4898 0.4197 0.4197 0.3900 0.3027 0.3545 0.3545
0.3309 0.3309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5014.15998456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.30197584
PAW double counting = 1599164.01624460 -1598610.57261984
entropy T*S EENTRO = 0.03668632
eigenvalues EBANDS = -699.67383589
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 331.88648034 eV
energy without entropy = 331.84979402 energy(sigma->0) = 331.87425157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.1537935E-01 (-0.1016503E-01)
number of electron 136.0000035 magnetization -0.0633876
augmentation part -7.6704180 magnetization 0.0124091
Broyden mixing:
rms(total) = 0.31507E+01 rms(broyden)= 0.31506E+01
rms(prec ) = 0.31613E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8629
2.9064 2.4530 2.4530 1.2035 1.2035 0.8774 0.8774 0.4742 0.5287 0.9121
0.9121 0.5165 0.5165 0.4620 0.4620 0.4916 0.4916 0.3891 0.3028 0.3516
0.3516 0.3555 0.3555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5015.41267551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.24139212
PAW double counting = 1618616.43655074 -1618062.98319643
entropy T*S EENTRO = 0.02922561
eigenvalues EBANDS = -698.49937686
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 331.87110099 eV
energy without entropy = 331.84187539 energy(sigma->0) = 331.86135913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.3769965E-01 (-0.3710268E-02)
number of electron 136.0000035 magnetization -0.0180196
augmentation part -7.6718357 magnetization -0.0479426
Broyden mixing:
rms(total) = 0.29527E+01 rms(broyden)= 0.29527E+01
rms(prec ) = 0.29645E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8560
2.8732 2.3917 2.3917 1.0491 1.1883 1.1883 0.9116 0.9116 0.4733 0.9071
0.9071 0.4814 0.4814 0.5013 0.5013 0.5135 0.5135 0.3927 0.3533 0.3533
0.3374 0.3374 0.3026 0.2826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5014.74142807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.26791553
PAW double counting = 1611864.69748484 -1611311.24202326
entropy T*S EENTRO = 0.03339897
eigenvalues EBANDS = -699.18808114
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 331.83340135 eV
energy without entropy = 331.80000238 energy(sigma->0) = 331.82226836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.1041100E-01 (-0.1320730E-01)
number of electron 136.0000035 magnetization -0.0256384
augmentation part -7.6684166 magnetization -0.2882904
Broyden mixing:
rms(total) = 0.28210E+01 rms(broyden)= 0.28210E+01
rms(prec ) = 0.28298E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8255
2.8715 2.3951 2.3951 0.9739 1.1937 1.1937 0.9062 0.9062 0.9096 0.9096
0.4733 0.4827 0.4827 0.4949 0.4949 0.5162 0.5162 0.3930 0.3531 0.3531
0.3405 0.3405 0.3030 0.3138 0.1260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5015.26329503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.30694920
PAW double counting = 1605429.53886626 -1604876.07303407
entropy T*S EENTRO = 0.02720114
eigenvalues EBANDS = -698.62094231
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 331.84381234 eV
energy without entropy = 331.81661121 energy(sigma->0) = 331.83474530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.1368500E-01 (-0.8041396E-03)
number of electron 136.0000035 magnetization -0.0255650
augmentation part -7.6684391 magnetization -0.2597633
Broyden mixing:
rms(total) = 0.28981E+01 rms(broyden)= 0.28981E+01
rms(prec ) = 0.29072E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8326
2.9127 2.4035 2.4035 1.2031 1.2031 0.8301 0.8301 0.9086 0.9086 0.4732
0.9187 0.9187 0.5152 0.5152 0.4915 0.4915 0.5303 0.5303 0.3383 0.3383
0.3524 0.3524 0.3904 0.3028 0.3513 0.2346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5015.25699598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.30565728
PAW double counting = 1606556.47871699 -1606003.01152649
entropy T*S EENTRO = 0.02692553
eigenvalues EBANDS = -698.64330099
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 331.83012734 eV
energy without entropy = 331.80320181 energy(sigma->0) = 331.82115216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.8235674E-03 (-0.6749837E-04)
number of electron 136.0000035 magnetization -0.0316924
augmentation part -7.6682553 magnetization -0.2667930
Broyden mixing:
rms(total) = 0.29050E+01 rms(broyden)= 0.29050E+01
rms(prec ) = 0.29141E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7872
2.8971 2.4174 2.4174 1.1989 1.1989 0.8957 0.8957 0.9270 0.9270 0.6113
0.6113 0.4730 0.5194 0.5194 0.4802 0.4802 0.4900 0.4900 0.3909 0.3533
0.3533 0.3349 0.3349 0.3026 0.2838 0.2838 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5015.27703462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.30537568
PAW double counting = 1606729.01283664 -1606175.54562176
entropy T*S EENTRO = 0.02679066
eigenvalues EBANDS = -698.62425702
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 331.82930377 eV
energy without entropy = 331.80251311 energy(sigma->0) = 331.82037355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) : 0.4228286E-03 (-0.1898673E-03)
number of electron 136.0000035 magnetization -0.0347605
augmentation part -7.6684286 magnetization -0.2614616
Broyden mixing:
rms(total) = 0.29585E+01 rms(broyden)= 0.29585E+01
rms(prec ) = 0.29674E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8155
2.8966 2.4181 2.4181 1.2250 1.2111 1.2111 0.7587 0.7587 0.8800 0.8800
0.9287 0.9287 0.4732 0.5117 0.5117 0.5301 0.5301 0.4839 0.4839 0.3028
0.3858 0.3858 0.3521 0.3521 0.3444 0.3444 0.1642 0.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5015.34933182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.29777856
PAW double counting = 1607914.12136601 -1607360.65250865
entropy T*S EENTRO = 0.02743367
eigenvalues EBANDS = -698.56141960
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 331.82972660 eV
energy without entropy = 331.80229293 energy(sigma->0) = 331.82058204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.6230438E-02 (-0.1869682E-02)
number of electron 136.0000035 magnetization -0.0333824
augmentation part -7.6685561 magnetization -0.3088129
Broyden mixing:
rms(total) = 0.29999E+01 rms(broyden)= 0.29999E+01
rms(prec ) = 0.30085E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8424
2.8466 2.4253 2.4253 1.3639 1.3639 1.1914 1.1914 0.9355 0.9355 0.8457
0.8457 0.8079 0.8079 0.4732 0.5335 0.5335 0.5407 0.5407 0.4799 0.4799
0.4044 0.4044 0.3028 0.3518 0.3518 0.3477 0.3477 0.1760 0.1760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5015.45648028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.28600920
PAW double counting = 1608378.83552653 -1607825.36656189
entropy T*S EENTRO = 0.02951745
eigenvalues EBANDS = -698.47446199
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 331.82349616 eV
energy without entropy = 331.79397871 energy(sigma->0) = 331.81365701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.1654308E-04 (-0.1076375E-03)
number of electron 136.0000035 magnetization -0.0232420
augmentation part -7.6688114 magnetization -0.3035928
Broyden mixing:
rms(total) = 0.30058E+01 rms(broyden)= 0.30058E+01
rms(prec ) = 0.30144E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8136
2.8561 2.4332 2.4332 1.3364 1.3364 1.1967 1.1967 0.9305 0.9305 0.8414
0.8414 0.8060 0.8060 0.4732 0.5317 0.5317 0.5399 0.5399 0.4799 0.4799
0.4048 0.4048 0.3028 0.3518 0.3518 0.3479 0.3479 0.0234 0.1757 0.1757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5015.44692494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.28520088
PAW double counting = 1608188.22782115 -1607634.75910328
entropy T*S EENTRO = 0.02972369
eigenvalues EBANDS = -698.48476860
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 331.82351271 eV
energy without entropy = 331.79378901 energy(sigma->0) = 331.81360481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.4558995E-02 (-0.1032392E-02)
number of electron 136.0000035 magnetization 0.0095731
augmentation part -7.6695298 magnetization -0.2569973
Broyden mixing:
rms(total) = 0.29965E+01 rms(broyden)= 0.29965E+01
rms(prec ) = 0.30054E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8088
2.9008 2.4738 2.4738 1.1332 1.1332 1.2079 1.2079 0.7095 0.8917 0.8917
0.9109 0.9109 0.7919 0.7919 0.4732 0.5347 0.5347 0.5417 0.5417 0.4818
0.4818 0.4045 0.4045 0.3518 0.3518 0.3473 0.3473 0.3028 0.1697 0.1697
0.2039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5015.10566998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.27602014
PAW double counting = 1608787.08346663 -1608233.62067793
entropy T*S EENTRO = 0.03172659
eigenvalues EBANDS = -698.82671902
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 331.82807170 eV
energy without entropy = 331.79634511 energy(sigma->0) = 331.81749617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.7622358E-02 (-0.3880923E-03)
number of electron 136.0000035 magnetization 0.0670673
augmentation part -7.6683387 magnetization -0.2412670
Broyden mixing:
rms(total) = 0.30166E+01 rms(broyden)= 0.30166E+01
rms(prec ) = 0.30255E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8127
2.8994 2.4841 2.4841 1.2270 1.1140 1.1140 1.2023 1.2023 0.9343 0.9343
0.9115 0.9115 0.8038 0.8038 0.4732 0.5382 0.5382 0.5436 0.5436 0.4808
0.4808 0.4063 0.4063 0.3518 0.3518 0.3028 0.3474 0.3474 0.2629 0.2629
0.1707 0.1707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5014.95391584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.27206796
PAW double counting = 1611069.66114885 -1610516.19891490
entropy T*S EENTRO = 0.03259437
eigenvalues EBANDS = -698.99036073
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 331.82044934 eV
energy without entropy = 331.78785497 energy(sigma->0) = 331.80958455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1404346E-01 (-0.1582155E-02)
number of electron 136.0000035 magnetization 0.0313851
augmentation part -7.6671690 magnetization -0.3756971
Broyden mixing:
rms(total) = 0.31152E+01 rms(broyden)= 0.31152E+01
rms(prec ) = 0.31237E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8047
2.9111 2.4843 2.4843 1.0964 1.0964 1.2046 1.2046 0.8216 0.8216 0.9423
0.9423 0.9064 0.9064 0.7955 0.7955 0.4732 0.5449 0.5449 0.5449 0.5449
0.4822 0.4822 0.4164 0.4004 0.3028 0.3518 0.3518 0.3426 0.3426 0.3377
0.3377 0.1703 0.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5014.99278760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.26864377
PAW double counting = 1615574.76837093 -1615021.30081734
entropy T*S EENTRO = 0.03364479
eigenvalues EBANDS = -698.97532669
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 331.80640588 eV
energy without entropy = 331.77276109 energy(sigma->0) = 331.79519095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) : 0.8214572E-02 (-0.1331465E-02)
number of electron 136.0000035 magnetization 0.0273636
augmentation part -7.6674791 magnetization -0.2949699
Broyden mixing:
rms(total) = 0.31250E+01 rms(broyden)= 0.31250E+01
rms(prec ) = 0.31335E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8130
2.9151 2.4707 2.4707 1.2651 1.2204 1.2204 1.2091 1.2091 0.4732 0.9050
0.9050 0.9042 0.9042 0.7695 0.7695 0.6431 0.6431 0.5496 0.5496 0.5461
0.5461 0.4846 0.4846 0.4239 0.3981 0.3028 0.3454 0.3454 0.3519 0.3519
0.3625 0.3625 0.1703 0.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5015.00047066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.26942397
PAW double counting = 1613261.43860933 -1612707.97329830
entropy T*S EENTRO = 0.03343599
eigenvalues EBANDS = -698.95619749
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 331.81462045 eV
energy without entropy = 331.78118446 energy(sigma->0) = 331.80347512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) : 0.2259340E-03 (-0.6398763E-03)
number of electron 136.0000035 magnetization 0.1743732
augmentation part -7.6679576 magnetization -0.1040821
Broyden mixing:
rms(total) = 0.31320E+01 rms(broyden)= 0.31320E+01
rms(prec ) = 0.31403E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8879
2.9318 2.5144 2.5144 2.0899 1.4124 1.3223 1.3223 1.1118 1.1118 1.2369
1.2369 0.4732 0.8640 0.8640 0.9168 0.9168 0.6904 0.6904 0.5490 0.5490
0.5515 0.5515 0.4903 0.4903 0.4477 0.3028 0.3948 0.3962 0.3962 0.3518
0.3518 0.3464 0.3464 0.1703 0.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5014.99821373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.26706999
PAW double counting = 1613230.62849342 -1612677.16229666
entropy T*S EENTRO = 0.03395329
eigenvalues EBANDS = -698.96198549
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 331.81484639 eV
energy without entropy = 331.78089310 energy(sigma->0) = 331.80352862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.8667124E-01 (-0.3460541E-01)
number of electron 136.0000035 magnetization 0.3184123
augmentation part -7.6622266 magnetization -0.1186061
Broyden mixing:
rms(total) = 0.32463E+01 rms(broyden)= 0.32463E+01
rms(prec ) = 0.32561E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9102
2.8362 2.9216 2.5442 2.5442 1.5733 1.5733 1.2544 1.0844 1.0844 1.2742
1.2742 0.4732 0.8785 0.8785 0.9209 0.9209 0.7318 0.7318 0.5684 0.5684
0.5583 0.5583 0.4886 0.4886 0.3464 0.3464 0.3518 0.3518 0.4012 0.4012
0.3028 0.4343 0.3954 0.3642 0.1703 0.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5015.37714529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.24369401
PAW double counting = 1623440.83744944 -1622887.36022848
entropy T*S EENTRO = 0.03693507
eigenvalues EBANDS = -698.70710713
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 331.72817515 eV
energy without entropy = 331.69124008 energy(sigma->0) = 331.71586346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) : 0.2090443E-01 (-0.1963844E-01)
number of electron 136.0000035 magnetization 0.3835242
augmentation part -7.6576579 magnetization -0.1827078
Broyden mixing:
rms(total) = 0.33176E+01 rms(broyden)= 0.33176E+01
rms(prec ) = 0.33265E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9017
2.9917 2.9323 2.5372 2.5372 1.6169 1.6169 1.2383 1.0766 1.0766 1.2787
1.2787 0.4732 0.8844 0.8844 0.9202 0.9202 0.7360 0.7360 0.5685 0.5685
0.5595 0.5595 0.4891 0.4891 0.4508 0.3028 0.3948 0.3518 0.3518 0.3975
0.3975 0.3466 0.3466 0.3568 0.3568 0.1703 0.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5015.23581712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.20037737
PAW double counting = 1619424.83232002 -1618871.35473265
entropy T*S EENTRO = 0.03835518
eigenvalues EBANDS = -698.87263403
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 331.74907958 eV
energy without entropy = 331.71072440 energy(sigma->0) = 331.73629452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) : 0.1389717E-01 (-0.4457772E-02)
number of electron 136.0000035 magnetization 0.4859441
augmentation part -7.6575921 magnetization -0.1329008
Broyden mixing:
rms(total) = 0.35291E+01 rms(broyden)= 0.35291E+01
rms(prec ) = 0.35367E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9002
3.2756 2.9126 2.5215 2.5215 1.6276 1.6276 1.2169 1.0803 1.0803 1.2703
1.2703 0.4732 0.8861 0.8861 0.9224 0.9224 0.7367 0.7367 0.4639 0.4639
0.5684 0.5684 0.5632 0.5632 0.4898 0.4898 0.3464 0.3464 0.3518 0.3518
0.4059 0.4059 0.3028 0.4431 0.3963 0.3793 0.1703 0.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5015.05923521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.16129160
PAW double counting = 1615832.30457655 -1615278.82894825
entropy T*S EENTRO = 0.04079644
eigenvalues EBANDS = -699.07488674
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 331.76297675 eV
energy without entropy = 331.72218031 energy(sigma->0) = 331.74937794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) : 0.1847056E-01 (-0.3575538E-02)
number of electron 136.0000035 magnetization 0.4954857
augmentation part -7.6576559 magnetization -0.2565124
Broyden mixing:
rms(total) = 0.33052E+01 rms(broyden)= 0.33052E+01
rms(prec ) = 0.33126E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8906
3.2300 2.8961 2.6125 2.6125 1.6494 1.6494 1.2276 1.0756 1.0756 1.2610
1.2610 0.4732 0.8885 0.8885 0.9349 0.9349 0.7443 0.7443 0.3055 0.4656
0.4656 0.5712 0.5712 0.5645 0.5645 0.4899 0.4899 0.3464 0.3464 0.3518
0.3518 0.4470 0.4075 0.4075 0.3028 0.3977 0.3877 0.1703 0.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5014.70923477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.15308028
PAW double counting = 1606191.70543155 -1605638.22641182
entropy T*S EENTRO = 0.03924306
eigenvalues EBANDS = -699.41646597
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 331.78144732 eV
energy without entropy = 331.74220426 energy(sigma->0) = 331.76836630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1264866E-01 (-0.2158823E-02)
number of electron 136.0000035 magnetization 0.5143884
augmentation part -7.6574374 magnetization -0.2978346
Broyden mixing:
rms(total) = 0.33152E+01 rms(broyden)= 0.33152E+01
rms(prec ) = 0.33228E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8855
3.2917 2.9133 2.5619 2.5619 1.6487 1.6487 1.1952 1.0819 1.0819 1.2455
1.2455 0.4732 0.8875 0.8875 0.9428 0.9428 0.7502 0.7502 0.5223 0.5223
0.5757 0.5757 0.5664 0.5664 0.4526 0.4526 0.4897 0.4897 0.3465 0.3465
0.3028 0.3518 0.3518 0.4558 0.4075 0.4075 0.3967 0.3898 0.1703 0.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5014.71507402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.18184972
PAW double counting = 1600497.44741658 -1599943.96532089
entropy T*S EENTRO = 0.03471000
eigenvalues EBANDS = -699.39304885
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 331.76879866 eV
energy without entropy = 331.73408865 energy(sigma->0) = 331.75722865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.2936192E-03 (-0.1479635E-02)
number of electron 136.0000035 magnetization 0.5235458
augmentation part -7.6575339 magnetization -0.3592280
Broyden mixing:
rms(total) = 0.32496E+01 rms(broyden)= 0.32496E+01
rms(prec ) = 0.32573E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8840
3.2255 2.9289 2.5676 2.5676 1.6529 1.6529 1.2595 1.0779 1.0779 1.2446
1.2446 0.7199 0.4732 0.8877 0.8877 0.9363 0.9363 0.7447 0.7447 0.5948
0.5948 0.5785 0.5785 0.5661 0.5661 0.4889 0.4889 0.4271 0.4271 0.3465
0.3465 0.3518 0.3518 0.3028 0.4604 0.4069 0.4069 0.3957 0.3912 0.1703
0.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5014.90475472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.19319758
PAW double counting = 1597562.88119144 -1597009.40203042
entropy T*S EENTRO = 0.03136675
eigenvalues EBANDS = -699.18544874
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 331.76909227 eV
energy without entropy = 331.73772553 energy(sigma->0) = 331.75863669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.3746837E-02 (-0.2685220E-02)
number of electron 136.0000035 magnetization 0.6009536
augmentation part -7.6579767 magnetization -0.3707827
Broyden mixing:
rms(total) = 0.31314E+01 rms(broyden)= 0.31314E+01
rms(prec ) = 0.31396E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9091
3.4636 2.9648 2.6333 2.6333 1.6289 1.6289 1.1556 1.1423 1.1423 1.0560
1.0560 1.2448 1.2448 0.4732 0.8939 0.8939 0.9371 0.9371 0.7168 0.7168
0.6905 0.6905 0.5792 0.5792 0.5603 0.5603 0.4874 0.4874 0.4400 0.4400
0.3465 0.3465 0.4674 0.3518 0.3518 0.3028 0.4062 0.4062 0.3932 0.3889
0.1703 0.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5014.93669559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.23078927
PAW double counting = 1594441.05269438 -1593887.57121645
entropy T*S EENTRO = 0.02688540
eigenvalues EBANDS = -699.11749860
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 331.76534544 eV
energy without entropy = 331.73846003 energy(sigma->0) = 331.75638364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.2860960E-02 (-0.1645722E-02)
number of electron 136.0000035 magnetization 0.7375091
augmentation part -7.6576590 magnetization -0.3358749
Broyden mixing:
rms(total) = 0.30538E+01 rms(broyden)= 0.30538E+01
rms(prec ) = 0.30624E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9583
3.8823 3.1476 2.7695 2.7695 1.7335 1.7335 1.6081 1.6081 1.1299 1.0510
1.0510 1.2075 1.2075 0.9802 0.9802 0.4732 0.8524 0.8524 0.8966 0.8966
0.7424 0.7424 0.6050 0.6050 0.5772 0.5772 0.4926 0.4926 0.4892 0.4892
0.3465 0.3465 0.4644 0.4644 0.3518 0.3518 0.3028 0.4125 0.4125 0.3933
0.3778 0.1703 0.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5014.95541247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.22279179
PAW double counting = 1597734.30243974 -1597180.81911337
entropy T*S EENTRO = 0.02535340
eigenvalues EBANDS = -699.10995658
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 331.76248448 eV
energy without entropy = 331.73713108 energy(sigma->0) = 331.75403334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.2030460E-01 (-0.5501488E-02)
number of electron 136.0000035 magnetization 0.8674928
augmentation part -7.6565717 magnetization -0.3848539
Broyden mixing:
rms(total) = 0.30140E+01 rms(broyden)= 0.30140E+01
rms(prec ) = 0.30219E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9713
4.2083 3.1021 2.7449 2.7449 1.9337 1.9337 1.6064 1.6064 1.1278 1.0519
1.0519 1.1414 1.1414 1.2080 1.2080 0.4732 0.8701 0.8701 0.8863 0.8863
0.7730 0.7730 0.5908 0.5908 0.5915 0.5915 0.5092 0.5092 0.5033 0.5033
0.3465 0.3465 0.3028 0.3518 0.3518 0.4541 0.4541 0.4529 0.4080 0.4080
0.3941 0.3941 0.1703 0.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5014.92770357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.19410936
PAW double counting = 1601778.99013751 -1601225.50155246
entropy T*S EENTRO = 0.02639737
eigenvalues EBANDS = -699.15234598
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 331.78278907 eV
energy without entropy = 331.75639170 energy(sigma->0) = 331.77398995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.4425664E-01 (-0.1114000E-01)
number of electron 136.0000035 magnetization 1.6004891
augmentation part -7.6578578 magnetization 0.1580457
Broyden mixing:
rms(total) = 0.27160E+01 rms(broyden)= 0.27160E+01
rms(prec ) = 0.27223E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8938
1.8039 1.8039 2.3627 2.3087 1.5337 1.5337 1.7487 1.7487 1.0016 1.4154
1.4154 1.6201 1.0825 1.0825 0.8778 0.8778 0.9265 0.3131 0.3131 0.1425
0.1425 0.7232 0.7232 0.6438 0.6438 0.5971 0.5971 0.6550 0.6550 0.3634
0.3634 0.2532 0.2714 0.5195 0.5195 0.4611 0.4611 0.3998 0.3998 0.4463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5014.28001340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.19654441
PAW double counting = 1590698.02844928 -1590144.53349782
entropy T*S EENTRO = 0.02778941
eigenvalues EBANDS = -699.76110290
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 331.82704571 eV
energy without entropy = 331.79925630 energy(sigma->0) = 331.81778257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.5452350E-01 (-0.1108454E+00)
number of electron 136.0000035 magnetization 1.7422791
augmentation part -7.6504290 magnetization -0.0323595
Broyden mixing:
rms(total) = 0.30592E+01 rms(broyden)= 0.30592E+01
rms(prec ) = 0.30685E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8828
1.7990 1.7990 2.4249 2.3287 1.4138 1.4138 1.6687 1.6687 0.9868 1.4182
1.4182 1.3501 1.3501 1.0726 1.0726 0.8823 0.8823 0.5384 0.5384 0.6705
0.6705 0.6623 0.6623 0.5933 0.5933 0.6530 0.6530 0.1337 0.1337 0.2018
0.2018 0.3884 0.3884 0.3056 0.5181 0.5181 0.4861 0.4861 0.3944 0.4021
0.4508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5016.18758908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.76589486
PAW double counting = 1614750.45986090 -1614196.95152950
entropy T*S EENTRO = 0.03733264
eigenvalues EBANDS = -698.25257643
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 331.88156921 eV
energy without entropy = 331.84423658 energy(sigma->0) = 331.86912500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1650091E-01 (-0.4361445E-01)
number of electron 136.0000035 magnetization 1.7232280
augmentation part -7.6474003 magnetization -0.2389597
Broyden mixing:
rms(total) = 0.31964E+01 rms(broyden)= 0.31964E+01
rms(prec ) = 0.32090E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8596
1.8234 1.8234 2.4141 2.2973 1.3258 1.3258 1.6256 1.6256 0.9857 1.2108
1.2108 1.1750 1.1750 1.3423 1.3423 0.8726 0.8726 0.6332 0.6332 0.6455
0.6455 0.7129 0.7129 0.6482 0.6482 0.5983 0.5983 0.0572 0.1555 0.1555
0.2211 0.2211 0.3892 0.3892 0.3121 0.5225 0.5225 0.4914 0.4914 0.3958
0.4019 0.4503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5015.96703608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.80198356
PAW double counting = 1596205.23065929 -1595651.70336577
entropy T*S EENTRO = 0.02896745
eigenvalues EBANDS = -698.46413858
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 331.86506830 eV
energy without entropy = 331.83610085 energy(sigma->0) = 331.85541249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.2739770E-01 (-0.3682014E-02)
number of electron 136.0000035 magnetization 1.7320420
augmentation part -7.6469361 magnetization -0.2435766
Broyden mixing:
rms(total) = 0.32154E+01 rms(broyden)= 0.32154E+01
rms(prec ) = 0.32295E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8358
1.6777 1.6777 2.4200 2.3161 1.0821 1.6309 1.6309 1.0894 1.0894 1.1754
1.1754 1.1883 1.1883 1.3448 1.3448 0.3502 0.8697 0.8697 0.5959 0.5959
0.7302 0.7302 0.6171 0.6171 0.6319 0.6319 0.2870 0.2870 0.1258 0.1258
0.6364 0.6364 0.1878 0.3919 0.3919 0.5192 0.5192 0.5172 0.5172 0.3146
0.4084 0.4084 0.3927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5016.17510703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.83071528
PAW double counting = 1596012.07718263 -1595458.55076531
entropy T*S EENTRO = 0.02626275
eigenvalues EBANDS = -698.25115271
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 331.83767061 eV
energy without entropy = 331.81140786 energy(sigma->0) = 331.82891636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.2495205E-02 (-0.2521391E-03)
number of electron 136.0000035 magnetization 1.7229848
augmentation part -7.6464606 magnetization -0.2558528
Broyden mixing:
rms(total) = 0.32187E+01 rms(broyden)= 0.32187E+01
rms(prec ) = 0.32328E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8233
2.4235 2.3170 1.6017 1.6017 1.6310 1.6310 1.0821 1.1759 1.1759 1.2048
1.2048 1.1770 1.1770 1.3471 1.3471 0.8709 0.8709 0.2479 0.2479 0.5938
0.5938 0.7401 0.7401 0.6193 0.6193 0.6314 0.6314 0.2880 0.2880 0.1445
0.1445 0.6359 0.6359 0.2092 0.3934 0.3934 0.5187 0.5187 0.5198 0.5198
0.3125 0.3832 0.4084 0.4084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5016.15526778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.82497058
PAW double counting = 1595484.29109963 -1594930.76411733
entropy T*S EENTRO = 0.02646163
eigenvalues EBANDS = -698.27500530
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 331.84016581 eV
energy without entropy = 331.81370418 energy(sigma->0) = 331.83134527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.4975562E-02 (-0.1835332E-03)
number of electron 136.0000035 magnetization 1.6189620
augmentation part -7.6462699 magnetization -0.3605382
Broyden mixing:
rms(total) = 0.32317E+01 rms(broyden)= 0.32317E+01
rms(prec ) = 0.32461E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8357
2.3163 2.3163 2.3388 1.8685 1.1076 1.3730 1.3730 0.7285 1.0629 1.0629
1.2694 1.2694 1.1681 1.1681 0.9850 0.9850 0.9276 0.9276 0.7521 0.7521
0.2095 0.2095 0.0529 0.4160 0.4160 0.1202 0.1202 0.5536 0.5536 0.5825
0.5825 0.2207 0.2895 0.4663 0.4663 0.5362 0.5362 0.4265 0.4265 0.4895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5016.23036987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.83101205
PAW double counting = 1595367.46895393 -1594813.94139055
entropy T*S EENTRO = 0.02525809
eigenvalues EBANDS = -698.19821485
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 331.83519025 eV
energy without entropy = 331.80993216 energy(sigma->0) = 331.82677088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) : 0.3581752E-01 (-0.1173377E-01)
number of electron 136.0000035 magnetization 1.6163039
augmentation part -7.6492718 magnetization -0.2746205
Broyden mixing:
rms(total) = 0.33271E+01 rms(broyden)= 0.33271E+01
rms(prec ) = 0.33360E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8284
2.2543 2.2543 2.2666 1.5953 1.5953 1.8760 1.1169 0.7915 1.3566 1.3566
1.1622 1.1622 0.8311 0.8311 0.9814 0.9814 0.9298 0.9298 0.2209 0.7471
0.7471 0.5573 0.5573 0.1130 0.1130 0.2204 0.2204 0.5389 0.5389 0.5727
0.5727 0.4182 0.4182 0.5437 0.5437 0.1697 0.2256 0.5039 0.3008 0.4494
0.3969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5015.85796296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.85124557
PAW double counting = 1594599.03975376 -1594045.52755698
entropy T*S EENTRO = 0.03073052
eigenvalues EBANDS = -698.50467656
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 331.87100776 eV
energy without entropy = 331.84027724 energy(sigma->0) = 331.86076426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) :-0.1141281E-01 (-0.1917116E-01)
number of electron 136.0000035 magnetization 1.7249641
augmentation part -7.6500568 magnetization -0.2021962
Broyden mixing:
rms(total) = 0.31205E+01 rms(broyden)= 0.31205E+01
rms(prec ) = 0.31314E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8574
2.2501 2.2501 2.0849 2.0849 2.2570 1.9068 1.1073 1.4983 1.4983 0.6642
0.6642 1.1461 1.1461 0.7762 0.7762 1.0027 1.0027 0.9044 0.9044 0.7222
0.7222 0.7747 0.7747 0.1196 0.1196 0.3851 0.3851 0.5909 0.5909 0.1277
0.1685 0.2219 0.2219 0.4816 0.4816 0.5586 0.5586 0.3767 0.3767 0.5122
0.5122 0.3031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5016.11004894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.89483561
PAW double counting = 1588864.57402894 -1588311.05562496
entropy T*S EENTRO = 0.02398731
eigenvalues EBANDS = -698.21987734
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 331.85959496 eV
energy without entropy = 331.83560765 energy(sigma->0) = 331.85159919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.6573086E-01 (-0.2409627E-01)
number of electron 136.0000035 magnetization 1.8241539
augmentation part -7.6564957 magnetization -0.0249847
Broyden mixing:
rms(total) = 0.29084E+01 rms(broyden)= 0.29084E+01
rms(prec ) = 0.29145E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8642
2.2163 2.2163 2.3347 2.3347 2.2576 1.1023 1.8675 1.5133 1.5133 0.8568
0.8568 0.6583 0.6583 1.1240 1.1240 1.0075 1.0075 0.7406 0.7406 0.9043
0.9043 0.8255 0.8255 0.1199 0.1199 0.4132 0.4132 0.1387 0.1970 0.1970
0.1927 0.5368 0.5368 0.5613 0.5613 0.4175 0.4175 0.4406 0.4406 0.5295
0.5295 0.5057 0.3011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5014.96186235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.88720163
PAW double counting = 1584020.93252662 -1583467.41723430
entropy T*S EENTRO = 0.03451625
eigenvalues EBANDS = -699.31738433
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 331.92532581 eV
energy without entropy = 331.89080956 energy(sigma->0) = 331.91382040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) : 0.2451300E-01 (-0.2162535E-01)
number of electron 136.0000034 magnetization 1.8565537
augmentation part -7.6595886 magnetization 0.0640732
Broyden mixing:
rms(total) = 0.26221E+01 rms(broyden)= 0.26221E+01
rms(prec ) = 0.26278E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8631
2.2096 2.2096 2.4154 2.4154 2.2466 1.8825 1.1017 1.5545 1.5545 0.9441
0.9441 1.1370 1.1370 0.5684 0.5684 0.9746 0.9746 0.7360 0.7360 0.9081
0.9081 0.8241 0.8241 0.6036 0.6036 0.1679 0.1679 0.1535 0.1535 0.4766
0.4766 0.1599 0.1599 0.5694 0.5694 0.3696 0.3696 0.2994 0.5198 0.5198
0.4131 0.4131 0.4971 0.5372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5014.32066804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.86796512
PAW double counting = 1579967.66267132 -1579414.14335025
entropy T*S EENTRO = 0.04076213
eigenvalues EBANDS = -699.96357678
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 331.94983881 eV
energy without entropy = 331.90907668 energy(sigma->0) = 331.93625143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.1542822E-02 (-0.2555613E-02)
number of electron 136.0000034 magnetization 2.6560313
augmentation part -7.6599067 magnetization 0.8692029
Broyden mixing:
rms(total) = 0.25338E+01 rms(broyden)= 0.25338E+01
rms(prec ) = 0.25398E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8448
2.4779 1.8469 1.8469 2.0402 1.7882 1.7882 1.1219 1.5922 1.0627 1.0627
1.3807 0.5728 0.5728 1.0531 1.0531 0.9373 0.9373 0.7136 0.7136 0.6391
0.6391 0.7135 0.7135 0.1559 0.1559 0.1080 0.4845 0.4845 0.7050 0.2060
0.3073 0.3073 0.2974 0.4082 0.4082 0.5294 0.5294 0.5013 0.5013 0.4352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5014.37212536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.85880761
PAW double counting = 1579927.40571637 -1579373.88642436
entropy T*S EENTRO = 0.04108423
eigenvalues EBANDS = -699.92002719
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 331.95138163 eV
energy without entropy = 331.91029740 energy(sigma->0) = 331.93768689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) : 0.4104144E+01 (-0.2275444E+01)
number of electron 136.0000035 magnetization 2.9392529
augmentation part -7.6871595 magnetization 0.1305092
Broyden mixing:
rms(total) = 0.13064E+01 rms(broyden)= 0.13064E+01
rms(prec ) = 0.13294E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8390
1.8747 1.8747 2.4943 1.1297 1.9693 1.9693 1.7384 1.7384 1.2443 1.2443
1.3551 1.0956 1.0956 0.4650 0.4650 0.7470 0.7470 0.9169 0.9169 0.6426
0.6426 0.6857 0.6857 0.1723 0.1723 0.4829 0.4829 0.1086 0.6892 0.1637
0.2297 0.2297 0.4030 0.4030 0.5180 0.5180 0.4880 0.4880 0.3385 0.3385
0.4330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5008.27144027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.35742376
PAW double counting = 1517855.22037785 -1517301.67502198
entropy T*S EENTRO = 0.05644207
eigenvalues EBANDS = -704.45937344
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 336.05552602 eV
energy without entropy = 335.99908395 energy(sigma->0) = 336.03671200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) : 0.1647566E+01 (-0.2573695E+00)
number of electron 136.0000035 magnetization 2.9047485
augmentation part -7.6959893 magnetization -0.1219612
Broyden mixing:
rms(total) = 0.18830E+01 rms(broyden)= 0.18830E+01
rms(prec ) = 0.19104E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8229
1.8831 1.8831 2.4854 1.1168 1.9918 1.9918 1.7366 1.7366 1.2201 1.2201
1.3263 1.0806 1.0806 0.4661 0.4661 0.7533 0.7533 0.9237 0.9237 0.1389
0.6436 0.6436 0.6961 0.6961 0.1620 0.1620 0.4779 0.4779 0.0846 0.6886
0.2127 0.2360 0.2360 0.4203 0.4203 0.5185 0.5185 0.4812 0.4812 0.3451
0.3451 0.4382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5007.14451540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.08229531
PAW double counting = 1516637.51954606 -1516083.96262765
entropy T*S EENTRO = 0.07547865
eigenvalues EBANDS = -705.24446015
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 337.70309174 eV
energy without entropy = 337.62761309 energy(sigma->0) = 337.67793219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.7273938E+00 (-0.2328743E-01)
number of electron 136.0000034 magnetization 2.9168177
augmentation part -7.6964214 magnetization -0.0846577
Broyden mixing:
rms(total) = 0.23100E+01 rms(broyden)= 0.23100E+01
rms(prec ) = 0.23325E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8123
1.9160 1.9160 2.4740 1.1139 1.9901 1.9901 1.7337 1.7337 1.2371 1.2371
1.3602 1.0647 1.0647 0.7605 0.7605 0.2141 0.3759 0.3759 0.6598 0.6598
0.8898 0.8898 0.2950 0.2950 0.6881 0.6881 0.6982 0.4894 0.4894 0.1100
0.1100 0.2336 0.2336 0.2157 0.3418 0.3418 0.4152 0.4152 0.4862 0.4862
0.5173 0.5173 0.4420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5007.11702564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.54688097
PAW double counting = 1516421.89606498 -1515868.34134022
entropy T*S EENTRO = 0.07325734
eigenvalues EBANDS = -705.53034314
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 336.97569790 eV
energy without entropy = 336.90244056 energy(sigma->0) = 336.95127878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) :-0.3292212E-01 (-0.2033836E-02)
number of electron 136.0000034 magnetization 2.8518761
augmentation part -7.6961683 magnetization -0.1557806
Broyden mixing:
rms(total) = 0.24203E+01 rms(broyden)= 0.24203E+01
rms(prec ) = 0.24419E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8194
1.8449 1.8449 2.4836 1.1278 2.0736 1.7467 1.7467 1.8091 1.2766 1.2766
0.6130 0.6130 1.3600 1.1056 1.1056 0.1628 0.7740 0.7740 0.6809 0.6809
0.9016 0.9016 0.6839 0.6839 0.4466 0.4466 0.0990 0.0990 0.5027 0.5027
0.6765 0.2264 0.2264 0.2684 0.2684 0.3569 0.3569 0.4164 0.4164 0.4834
0.4834 0.5224 0.5224 0.4620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5007.09097454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.53407508
PAW double counting = 1517229.53303005 -1516675.97645910
entropy T*S EENTRO = 0.07401271
eigenvalues EBANDS = -705.60472381
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 336.94277578 eV
energy without entropy = 336.86876307 energy(sigma->0) = 336.91810487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.9657451E+00 (-0.2085771E-01)
number of electron 136.0000035 magnetization 3.4103918
augmentation part -7.6932431 magnetization 0.4382693
Broyden mixing:
rms(total) = 0.24488E+01 rms(broyden)= 0.24488E+01
rms(prec ) = 0.24676E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8089
2.4473 1.8518 1.8518 2.1941 1.1902 1.6928 1.1651 1.1651 1.4801 1.4801
1.4147 1.4147 0.5827 0.5827 0.2950 0.2950 0.7025 0.7025 0.7336 0.7336
0.4284 0.4284 0.6308 0.6308 0.1067 0.1067 0.4781 0.4781 0.2064 0.2064
0.6734 0.5621 0.5621 0.3448 0.3448 0.5039 0.5039 0.3380 0.3675 0.4807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5007.62725530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.94983288
PAW double counting = 1521081.42795557 -1520527.86902073
entropy T*S EENTRO = 0.06858077
eigenvalues EBANDS = -704.68387213
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 337.90852086 eV
energy without entropy = 337.83994009 energy(sigma->0) = 337.88566060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) : 0.6047030E+01 (-0.5752927E+00)
number of electron 136.0000035 magnetization 3.4145480
augmentation part -7.6901093 magnetization 0.1612934
Broyden mixing:
rms(total) = 0.19181E+01 rms(broyden)= 0.19181E+01
rms(prec ) = 0.19499E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8047
2.4455 1.8140 1.8140 2.1761 1.1880 1.7009 1.7009 1.2238 1.2238 1.4650
1.4650 0.7538 0.7538 0.8967 0.8327 0.8327 0.6977 0.6977 0.7049 0.7049
0.5301 0.5301 0.1576 0.1576 0.0642 0.2523 0.2523 0.1324 0.3353 0.3353
0.2245 0.6274 0.5396 0.5396 0.4539 0.4539 0.3468 0.5116 0.5116 0.4720
0.4720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5006.92547826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.34510489
PAW double counting = 1536057.78188436 -1535504.19861072
entropy T*S EENTRO = 0.07069804
eigenvalues EBANDS = -703.96980284
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 343.95555125 eV
energy without entropy = 343.88485321 energy(sigma->0) = 343.93198523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) :-0.5564213E-01 (-0.3825915E-01)
number of electron 136.0000034 magnetization 3.4110728
augmentation part -7.6898221 magnetization 0.1631433
Broyden mixing:
rms(total) = 0.28387E+01 rms(broyden)= 0.28387E+01
rms(prec ) = 0.28607E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7811
1.7216 1.7216 2.4729 1.1560 2.1727 0.8249 0.8249 1.2069 1.2069 1.6873
1.6873 1.4689 1.4689 0.9133 0.8266 0.8266 0.6724 0.6724 0.7037 0.7037
0.5287 0.5287 0.1426 0.1426 0.0218 0.0697 0.2396 0.2396 0.1286 0.6475
0.2254 0.5311 0.5311 0.3442 0.3442 0.4563 0.4563 0.5193 0.5193 0.3432
0.4526 0.4526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5006.90203048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.37776254
PAW double counting = 1535848.28385744 -1535294.70018699
entropy T*S EENTRO = 0.07069953
eigenvalues EBANDS = -704.01663340
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 343.89990912 eV
energy without entropy = 343.82920959 energy(sigma->0) = 343.87634261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) :-0.4289639E-01 (-0.1146756E-02)
number of electron 136.0000034 magnetization 3.3976454
augmentation part -7.6900116 magnetization 0.1498444
Broyden mixing:
rms(total) = 0.28405E+01 rms(broyden)= 0.28405E+01
rms(prec ) = 0.28624E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7674
2.4808 1.7126 1.7126 2.1976 1.1640 1.7277 1.7277 1.2102 1.2102 1.4603
1.4603 0.7564 0.7564 0.7036 0.7036 0.2821 0.2821 0.7241 0.7241 0.8005
0.8005 0.7662 0.7662 0.0344 0.4270 0.4270 0.0870 0.0870 0.2152 0.2152
0.1371 0.5685 0.5685 0.2183 0.4603 0.4603 0.5223 0.5223 0.3293 0.3293
0.3502 0.4537 0.4537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5006.90504071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.41205862
PAW double counting = 1536037.60422863 -1535484.02068873
entropy T*S EENTRO = 0.07073571
eigenvalues EBANDS = -704.02212911
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 343.85701273 eV
energy without entropy = 343.78627702 energy(sigma->0) = 343.83343416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.9995343E-01 (-0.3987066E-02)
number of electron 136.0000034 magnetization 3.3124152
augmentation part -7.6903093 magnetization 0.0586133
Broyden mixing:
rms(total) = 0.28521E+01 rms(broyden)= 0.28521E+01
rms(prec ) = 0.28733E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7734
2.4895 2.1725 1.2776 1.6063 1.6063 1.7067 1.7067 1.4843 1.4843 1.2133
1.2133 0.8457 0.8457 0.5772 0.3275 1.0663 0.7367 0.7367 0.8026 0.8026
0.7309 0.7309 0.1353 0.1353 0.0173 0.4658 0.4658 0.0924 0.2486 0.2486
0.1528 0.6215 0.5584 0.5584 0.2206 0.4661 0.4661 0.5146 0.5146 0.4810
0.3115 0.4027 0.4027 0.3874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5007.02684501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.38994068
PAW double counting = 1535500.84885423 -1534947.26526858
entropy T*S EENTRO = 0.07088155
eigenvalues EBANDS = -703.82268090
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 343.95696616 eV
energy without entropy = 343.88608461 energy(sigma->0) = 343.93333898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) :-0.7968106E+00 (-0.2244301E-01)
number of electron 136.0000034 magnetization 3.0047872
augmentation part -7.6907880 magnetization -0.2174066
Broyden mixing:
rms(total) = 0.28984E+01 rms(broyden)= 0.28984E+01
rms(prec ) = 0.29201E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7677
1.7753 1.7753 2.3607 2.3607 1.0075 0.7733 1.6943 1.6943 1.2235 1.2235
0.8061 0.8061 1.1583 1.1583 1.1046 0.2580 0.5400 0.5400 0.4496 0.4496
0.0113 0.0885 0.0885 0.0944 0.3020 0.3020 0.6392 0.6392 0.5947 0.5947
0.2013 0.4647 0.4647 0.4006 0.4006 0.4815 0.4815 0.3340 0.4966 0.4672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5006.89790094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.94478140
PAW double counting = 1536474.53490115 -1535920.95716710
entropy T*S EENTRO = 0.07013444
eigenvalues EBANDS = -704.18699614
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 343.16015557 eV
energy without entropy = 343.09002112 energy(sigma->0) = 343.13677742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.1777963E+01 (-0.1882857E+00)
number of electron 136.0000035 magnetization 2.9306885
augmentation part -7.6862406 magnetization 0.1769363
Broyden mixing:
rms(total) = 0.29905E+01 rms(broyden)= 0.29905E+01
rms(prec ) = 0.30029E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7571
2.3457 2.3457 1.7603 1.7603 0.9873 1.7082 1.7082 0.8137 1.1015 1.1015
1.2393 1.2393 0.8661 0.8661 1.0912 0.2493 0.5466 0.5466 0.4956 0.4956
0.3337 0.3337 0.0134 0.1438 0.1438 0.0724 0.1198 0.6474 0.6474 0.1907
0.4045 0.4045 0.5011 0.5011 0.5547 0.5547 0.4917 0.4917 0.4905 0.3297
0.4008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5008.21901569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.87471553
PAW double counting = 1545704.77461425 -1545151.18651467
entropy T*S EENTRO = 0.02904889
eigenvalues EBANDS = -702.12726437
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 344.93811844 eV
energy without entropy = 344.90906955 energy(sigma->0) = 344.92843547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.1610118E+01 (-0.4905409E-01)
number of electron 136.0000035 magnetization 2.8279404
augmentation part -7.6878545 magnetization 0.2864413
Broyden mixing:
rms(total) = 0.27660E+01 rms(broyden)= 0.27660E+01
rms(prec ) = 0.27780E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7510
2.3920 1.7898 1.7898 2.0279 0.9866 1.7291 1.7291 1.0636 1.0636 0.9186
0.9186 1.2596 1.2596 1.2360 0.4653 0.4653 0.4769 0.4769 0.5199 0.5199
0.5074 0.5074 0.0276 0.0276 0.6234 0.6234 0.0711 0.2630 0.2630 0.1446
0.1914 0.3996 0.3996 0.5787 0.5787 0.4977 0.4977 0.4967 0.4967 0.4937
0.4102 0.3549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5008.00499039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.08716521
PAW double counting = 1543867.60644103 -1543314.02291667
entropy T*S EENTRO = 0.02120973
eigenvalues EBANDS = -702.72654397
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 343.32800008 eV
energy without entropy = 343.30679035 energy(sigma->0) = 343.32093017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.7127158E+00 (-0.2549973E-01)
number of electron 136.0000035 magnetization 2.8923730
augmentation part -7.6875593 magnetization 0.6406741
Broyden mixing:
rms(total) = 0.26951E+01 rms(broyden)= 0.26951E+01
rms(prec ) = 0.27055E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7452
2.3896 1.6574 1.6574 2.0086 1.7812 1.7812 0.9703 0.9703 1.1152 1.1152
1.2097 1.2097 0.9539 0.9539 1.1733 0.3216 0.3216 0.5113 0.5113 0.5267
0.5267 0.1434 0.6556 0.6556 0.5576 0.5576 0.0122 0.1737 0.1737 0.0576
0.5926 0.5926 0.5160 0.5160 0.4559 0.4559 0.1282 0.1924 0.3222 0.3222
0.4922 0.4338 0.3715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5008.17239097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.61255040
PAW double counting = 1542151.15079557 -1541597.56876851
entropy T*S EENTRO = 0.02104870
eigenvalues EBANDS = -702.74481569
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 342.61528427 eV
energy without entropy = 342.59423557 energy(sigma->0) = 342.60826804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) : 0.3000821E+00 (-0.1092308E-01)
number of electron 136.0000035 magnetization 2.9667899
augmentation part -7.6882704 magnetization 0.4342470
Broyden mixing:
rms(total) = 0.25128E+01 rms(broyden)= 0.25128E+01
rms(prec ) = 0.25244E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7572
2.4041 1.7075 1.7075 1.9830 1.9830 1.0222 0.9370 0.9370 1.7130 1.1692
1.1692 1.1780 0.9524 0.9524 0.9968 0.9968 0.2581 0.5894 0.5894 0.5145
0.5145 0.7333 0.7333 0.0080 0.0836 0.0836 0.2588 0.2588 0.5325 0.5325
0.1225 0.1886 0.4984 0.4984 0.3694 0.3694 0.5137 0.5137 0.5664 0.5664
0.4976 0.4327 0.3257 0.3532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5008.24447977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.38222832
PAW double counting = 1541309.84216855 -1540756.25952097
entropy T*S EENTRO = 0.02427886
eigenvalues EBANDS = -702.60681751
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 342.91536638 eV
energy without entropy = 342.89108752 energy(sigma->0) = 342.90727343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) : 0.4058566E+00 (-0.1194250E-01)
number of electron 136.0000035 magnetization 2.2433867
augmentation part -7.6891560 magnetization -0.4814393
Broyden mixing:
rms(total) = 0.24150E+01 rms(broyden)= 0.24150E+01
rms(prec ) = 0.24276E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7421
2.4228 1.1400 1.1400 0.6131 1.8611 1.3439 1.3439 1.5337 1.5337 1.5937
1.2737 1.2737 0.9501 0.9501 0.8216 0.8216 0.3303 0.3303 0.6286 0.6286
0.0243 0.0158 0.0630 0.2628 0.2628 0.6076 0.6076 0.1728 0.4337 0.4337
0.5970 0.4347 0.4347 0.4919 0.4919 0.5108 0.2362 0.3088 0.3795 0.3795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5008.43623373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.08798946
PAW double counting = 1540625.35468608 -1540071.77078166
entropy T*S EENTRO = 0.03144626
eigenvalues EBANDS = -702.31187008
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 343.32122296 eV
energy without entropy = 343.28977670 energy(sigma->0) = 343.31074087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.6026508E+01 (-0.1566908E+01)
number of electron 136.0000035 magnetization 2.0001022
augmentation part -7.6788330 magnetization 0.4334087
Broyden mixing:
rms(total) = 0.32192E+01 rms(broyden)= 0.32192E+01
rms(prec ) = 0.32297E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7454
2.4339 1.1390 1.1390 1.8593 1.5081 1.5081 1.6597 1.5479 1.5479 0.6143
1.2596 1.2596 0.9112 0.9112 0.7565 0.7565 0.3553 0.3553 0.0456 0.6292
0.6292 0.0104 0.1506 0.1506 0.3317 0.3317 0.5862 0.5862 0.4641 0.4641
0.2915 0.2915 0.5950 0.5110 0.5110 0.5170 0.4324 0.4324 0.4368 0.3173
0.3238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5008.56124291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.23474034
PAW double counting = 1555730.82731089 -1555177.28995028
entropy T*S EENTRO = 0.02037247
eigenvalues EBANDS = -704.00900076
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 337.29471463 eV
energy without entropy = 337.27434216 energy(sigma->0) = 337.28792381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.1642542E+00 (-0.3400241E+00)
number of electron 136.0000035 magnetization 1.8536814
augmentation part -7.6717039 magnetization 0.3766966
Broyden mixing:
rms(total) = 0.26855E+01 rms(broyden)= 0.26855E+01
rms(prec ) = 0.26915E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7452
2.4545 1.3090 0.9968 1.9093 1.5728 1.5728 1.6419 1.5483 1.5483 0.6390
1.2726 1.2726 0.9515 0.9515 0.7263 0.7263 0.2701 0.2701 0.5158 0.5158
0.0481 0.6399 0.6399 0.0301 0.5881 0.5881 0.2691 0.2691 0.1611 0.1611
0.4591 0.4591 0.2335 0.2335 0.5907 0.4397 0.4397 0.5063 0.5063 0.4597
0.4597 0.4515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5009.47889940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.23164037
PAW double counting = 1556731.40374409 -1556177.85888126
entropy T*S EENTRO = 0.00798469
eigenvalues EBANDS = -702.92530449
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 337.45896881 eV
energy without entropy = 337.45098412 energy(sigma->0) = 337.45630725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.4340678E-01 (-0.8801677E-01)
number of electron 136.0000035 magnetization 1.8022855
augmentation part -7.6734287 magnetization 0.5299391
Broyden mixing:
rms(total) = 0.25632E+01 rms(broyden)= 0.25632E+01
rms(prec ) = 0.25692E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7502
2.4547 1.5191 1.6983 1.6983 1.7896 1.6908 1.5541 1.5541 0.7422 1.2538
1.2538 0.9574 0.9574 0.4193 0.5052 0.5052 0.7166 0.7166 0.6106 0.6106
0.0550 0.0550 0.6689 0.6689 0.0981 0.1679 0.1679 0.3196 0.3196 0.4703
0.4703 0.5924 0.5924 0.2911 0.2911 0.5906 0.4251 0.4251 0.5067 0.5067
0.5121 0.4443 0.4113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5009.67067501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.22258047
PAW double counting = 1554188.10745903 -1553634.57224095
entropy T*S EENTRO = 0.01312265
eigenvalues EBANDS = -702.69467521
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 337.50237559 eV
energy without entropy = 337.48925294 energy(sigma->0) = 337.49800138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) : 0.3140417E-01 (-0.2118592E-01)
number of electron 136.0000035 magnetization 1.8295889
augmentation part -7.6745290 magnetization 0.6757999
Broyden mixing:
rms(total) = 0.22453E+01 rms(broyden)= 0.22453E+01
rms(prec ) = 0.22514E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7436
2.4127 1.5092 1.7136 1.7136 1.7895 1.6863 1.5598 1.5598 0.7313 0.7313
1.2487 1.2487 0.9707 0.9707 0.7571 0.7571 0.4743 0.4743 0.6695 0.6695
0.5501 0.5501 0.1093 0.1093 0.0140 0.6188 0.6188 0.4854 0.4854 0.1419
0.1419 0.3493 0.3493 0.2968 0.2968 0.2253 0.2869 0.5886 0.5196 0.5196
0.5201 0.4309 0.4309 0.4333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5010.03285580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.19050270
PAW double counting = 1554193.05956780 -1553639.52802028
entropy T*S EENTRO = 0.01595807
eigenvalues EBANDS = -702.33233287
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 337.53377976 eV
energy without entropy = 337.51782169 energy(sigma->0) = 337.52846041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.7603901E-01 (-0.3265316E-02)
number of electron 136.0000035 magnetization 2.2779596
augmentation part -7.6750668 magnetization 1.0632186
Broyden mixing:
rms(total) = 0.22093E+01 rms(broyden)= 0.22093E+01
rms(prec ) = 0.22157E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7038
1.6565 2.3985 1.6554 1.6554 1.5925 1.5925 0.5354 0.5354 0.9738 0.9738
0.8019 0.8019 1.0610 1.0610 1.1012 0.7933 0.6828 0.6828 0.5089 0.5089
0.1004 0.1004 0.3467 0.3467 0.0379 0.1382 0.1382 0.5697 0.5697 0.5821
0.4582 0.4582 0.1781 0.4022 0.4022 0.2922 0.2922 0.4095 0.4095 0.3456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5010.00842231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.23820496
PAW double counting = 1554038.71478122 -1553485.18224347
entropy T*S EENTRO = 0.01506047
eigenvalues EBANDS = -702.38519575
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 337.45774075 eV
energy without entropy = 337.44268028 energy(sigma->0) = 337.45272059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.4811022E+01 (-0.8878390E+00)
number of electron 136.0000034 magnetization 2.1163104
augmentation part -7.6637409 magnetization 0.2913568
Broyden mixing:
rms(total) = 0.19324E+01 rms(broyden)= 0.19324E+01
rms(prec ) = 0.19362E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7065
2.3907 1.6908 1.5858 1.5858 1.5299 1.5299 1.3059 1.3059 0.5548 0.5548
0.8876 0.8876 0.9523 0.9523 1.0376 0.7924 0.5784 0.5784 0.1156 0.1156
0.6019 0.6019 0.6215 0.6215 0.2723 0.2723 0.1375 0.1375 0.0433 0.5838
0.3173 0.3173 0.4622 0.4622 0.2186 0.3327 0.3327 0.4475 0.4475 0.4383
0.3636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5009.10169917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.16891410
PAW double counting = 1558658.29510825 -1558104.75316664
entropy T*S EENTRO = 0.05032558
eigenvalues EBANDS = -705.21690066
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 332.64671881 eV
energy without entropy = 332.59639323 energy(sigma->0) = 332.62994362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.3151298E+00 (-0.8406465E-01)
number of electron 136.0000034 magnetization 1.9770602
augmentation part -7.6678632 magnetization 0.2590693
Broyden mixing:
rms(total) = 0.27183E+01 rms(broyden)= 0.27183E+01
rms(prec ) = 0.27199E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7255
1.8249 2.3893 1.7162 1.7162 1.6427 1.6427 1.4726 1.4726 0.6361 0.6361
0.9048 0.9048 0.8052 0.8052 1.0112 0.8779 0.7338 0.7338 0.0948 0.0948
0.1249 0.1249 0.2757 0.2757 0.6560 0.6560 0.5191 0.5191 0.0514 0.1579
0.5717 0.3888 0.3888 0.3124 0.3124 0.4425 0.4425 0.4631 0.4631 0.4405
0.4405 0.3287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5009.02530976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.49922998
PAW double counting = 1564092.29191450 -1563538.74676385
entropy T*S EENTRO = 0.04472280
eigenvalues EBANDS = -705.27571029
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 332.33158898 eV
energy without entropy = 332.28686618 energy(sigma->0) = 332.31668138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.7886269E-01 (-0.5378199E-01)
number of electron 136.0000034 magnetization 2.0801285
augmentation part -7.6672666 magnetization 0.4476763
Broyden mixing:
rms(total) = 0.30950E+01 rms(broyden)= 0.30950E+01
rms(prec ) = 0.30970E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7146
2.3957 1.5908 1.8152 1.8152 1.6973 1.6973 1.4328 1.4328 0.9294 0.9294
0.4822 0.4822 0.7461 0.7461 0.9778 0.9046 0.7561 0.7561 0.3106 0.3106
0.1336 0.1336 0.5174 0.5174 0.6188 0.6188 0.0383 0.0912 0.1055 0.2943
0.2943 0.5373 0.5373 0.4348 0.4348 0.5819 0.3100 0.3100 0.2537 0.4468
0.4468 0.4317 0.4317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5009.31591433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.68340812
PAW double counting = 1574006.10573639 -1573452.55807233
entropy T*S EENTRO = 0.03864253
eigenvalues EBANDS = -704.87622341
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 332.25272629 eV
energy without entropy = 332.21408376 energy(sigma->0) = 332.23984545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.1998024E+00 (-0.5576208E-01)
number of electron 136.0000034 magnetization 2.0576318
augmentation part -7.6676052 magnetization 0.3393680
Broyden mixing:
rms(total) = 0.27413E+01 rms(broyden)= 0.27413E+01
rms(prec ) = 0.27434E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7135
2.4035 1.8265 1.8265 1.0997 1.7135 1.7135 0.7836 1.3974 1.3974 0.9380
0.9380 0.8113 0.8113 0.4396 0.4396 0.9495 0.9495 0.7671 0.7671 0.4572
0.4572 0.1410 0.1410 0.5363 0.5363 0.0393 0.0605 0.6001 0.6001 0.2277
0.2277 0.4526 0.4526 0.2311 0.3332 0.3332 0.5244 0.5244 0.5834 0.3436
0.3436 0.4431 0.4431 0.3897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5009.29554915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.60450158
PAW double counting = 1578058.77165520 -1577505.22129426
entropy T*S EENTRO = 0.03748257
eigenvalues EBANDS = -704.77722967
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 332.45252866 eV
energy without entropy = 332.41504609 energy(sigma->0) = 332.44003447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.2965750E-01 (-0.4564767E-02)
number of electron 136.0000034 magnetization 2.5639332
augmentation part -7.6672942 magnetization 0.8455517
Broyden mixing:
rms(total) = 0.26902E+01 rms(broyden)= 0.26902E+01
rms(prec ) = 0.26922E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7015
2.4643 0.9895 0.9895 1.8319 1.6443 1.6443 1.4028 1.4028 1.3231 0.4599
0.8767 0.8767 0.9383 0.9383 0.2359 0.2359 0.0966 0.7671 0.7671 0.7744
0.5059 0.5059 0.0094 0.1969 0.1969 0.5571 0.5571 0.1386 0.1386 0.4024
0.4024 0.6038 0.5438 0.4829 0.4829 0.2114 0.3354 0.3354 0.3819 0.4125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5009.28065209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.62080119
PAW double counting = 1578485.02840208 -1577931.47739932
entropy T*S EENTRO = 0.03740365
eigenvalues EBANDS = -704.80604752
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 332.42287116 eV
energy without entropy = 332.38546751 energy(sigma->0) = 332.41040328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.2387882E+00 (-0.2116708E+00)
number of electron 136.0000034 magnetization 2.6220994
augmentation part -7.6669136 magnetization 0.7249110
Broyden mixing:
rms(total) = 0.14455E+01 rms(broyden)= 0.14455E+01
rms(prec ) = 0.14508E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7144
2.4621 1.0750 1.6683 1.6683 1.8104 1.8104 0.7908 0.7908 1.4915 1.4356
0.2322 0.8366 0.8366 0.6902 0.6902 0.8549 0.8549 0.7399 0.7399 0.7912
0.2605 0.2605 0.0421 0.0343 0.0426 0.3978 0.3978 0.1462 0.1462 0.6356
0.4920 0.4920 0.5708 0.2740 0.3014 0.3014 0.4768 0.4768 0.4419 0.4419
0.3893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5009.98180757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.39317489
PAW double counting = 1563529.41842585 -1562975.87127076
entropy T*S EENTRO = 0.05164167
eigenvalues EBANDS = -704.10412051
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 332.66165936 eV
energy without entropy = 332.61001768 energy(sigma->0) = 332.64444547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.1255735E-01 (-0.5859961E-01)
number of electron 136.0000034 magnetization 2.7672289
augmentation part -7.6724064 magnetization 0.8465793
Broyden mixing:
rms(total) = 0.12161E+01 rms(broyden)= 0.12161E+01
rms(prec ) = 0.12230E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7250
2.4508 1.1482 1.9296 1.9296 1.6438 1.6438 0.9313 0.9313 1.4547 1.4547
0.8605 0.8605 0.2009 0.8933 0.8933 0.6710 0.6710 0.8051 0.8051 0.1232
0.1232 0.7406 0.0029 0.3941 0.3941 0.5486 0.5486 0.1391 0.1391 0.1925
0.1925 0.6353 0.5697 0.3201 0.3201 0.4830 0.4830 0.4172 0.4172 0.2882
0.3792 0.4213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5010.43183034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.40518632
PAW double counting = 1559408.04344386 -1558854.49771605
entropy T*S EENTRO = 0.04871853
eigenvalues EBANDS = -703.62517852
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 332.67421671 eV
energy without entropy = 332.62549817 energy(sigma->0) = 332.65797719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) : 0.2075284E+00 (-0.1097624E+00)
number of electron 136.0000034 magnetization 2.8173236
augmentation part -7.6730586 magnetization 0.7043401
Broyden mixing:
rms(total) = 0.87577E+00 rms(broyden)= 0.87577E+00
rms(prec ) = 0.88279E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7347
2.4539 1.1821 2.0649 1.6523 1.6523 1.0386 1.0386 1.7752 1.5220 1.5220
0.9463 0.9463 0.8992 0.8992 0.8153 0.8153 0.6285 0.6285 0.1505 0.1927
0.1927 0.7048 0.5960 0.5960 0.0033 0.1022 0.1022 0.4132 0.4132 0.3941
0.3941 0.6365 0.1970 0.1970 0.5813 0.4824 0.4824 0.3452 0.3452 0.3285
0.3551 0.4205 0.4835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5010.20442218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.28858763
PAW double counting = 1555850.52212585 -1555296.97563758
entropy T*S EENTRO = 0.03721946
eigenvalues EBANDS = -703.75091841
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 332.88174506 eV
energy without entropy = 332.84452560 energy(sigma->0) = 332.86933858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.1686302E+00 (-0.5281317E-01)
number of electron 136.0000034 magnetization 2.6875843
augmentation part -7.6698125 magnetization 0.4418710
Broyden mixing:
rms(total) = 0.87983E+00 rms(broyden)= 0.87983E+00
rms(prec ) = 0.88579E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7373
2.4647 1.3574 2.0493 1.6966 1.6966 0.9897 0.9897 1.6392 1.4719 1.4719
0.9783 0.9783 0.5548 0.5548 0.8992 0.8992 0.7979 0.7979 0.7103 0.7103
0.2522 0.2522 0.0944 0.4668 0.4668 0.0055 0.5395 0.5395 0.1083 0.1083
0.1995 0.1995 0.6148 0.6039 0.6039 0.2893 0.2893 0.5108 0.5108 0.4589
0.4589 0.3663 0.3663 0.4269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5009.97431143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.22019770
PAW double counting = 1556780.54532665 -1556226.99547222
entropy T*S EENTRO = 0.03522174
eigenvalues EBANDS = -703.88215735
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 333.05037523 eV
energy without entropy = 333.01515350 energy(sigma->0) = 333.03863466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.5558756E+00 (-0.8934841E-01)
number of electron 136.0000034 magnetization 2.2046183
augmentation part -7.6663776 magnetization -0.0084902
Broyden mixing:
rms(total) = 0.89234E+00 rms(broyden)= 0.89234E+00
rms(prec ) = 0.89612E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7464
2.4317 1.3628 1.7396 1.7396 1.6218 1.6218 0.8480 0.8480 0.9586 0.9586
1.0876 1.0876 1.0444 1.0444 1.1013 0.7046 0.7046 0.8042 0.8042 0.0766
0.3367 0.3367 0.0173 0.0660 0.0660 0.5679 0.5679 0.1763 0.1763 0.3680
0.3680 0.5421 0.4784 0.4784 0.4877 0.4877 0.4603 0.4603 0.4124 0.4124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5009.97694358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.55494110
PAW double counting = 1558971.08347932 -1558417.53426948
entropy T*S EENTRO = 0.04206266
eigenvalues EBANDS = -704.10685374
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 332.49449964 eV
energy without entropy = 332.45243698 energy(sigma->0) = 332.48047876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.4662815E+00 (-0.2751750E+00)
number of electron 136.0000035 magnetization 2.2394097
augmentation part -7.6638076 magnetization 0.1041353
Broyden mixing:
rms(total) = 0.10442E+01 rms(broyden)= 0.10442E+01
rms(prec ) = 0.10554E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7410
2.3867 1.3320 1.6905 1.6905 0.8672 0.8672 1.6910 1.6910 0.9509 0.9509
1.1220 1.1220 1.1471 1.1471 1.0411 0.8456 0.8456 0.1028 0.6205 0.6205
0.3410 0.3410 0.0001 0.0441 0.0441 0.5932 0.5932 0.2009 0.2009 0.2237
0.4004 0.4004 0.5142 0.5142 0.5277 0.5277 0.4248 0.4248 0.4430 0.4430
0.4473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5011.55690599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.91547905
PAW double counting = 1554523.39017531 -1553969.84909016
entropy T*S EENTRO = 0.04115122
eigenvalues EBANDS = -702.62359869
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 332.02821819 eV
energy without entropy = 331.98706697 energy(sigma->0) = 332.01450112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.3333177E-02 (-0.2195772E-01)
number of electron 136.0000035 magnetization 2.2230355
augmentation part -7.6711420 magnetization 0.0299184
Broyden mixing:
rms(total) = 0.17920E+01 rms(broyden)= 0.17920E+01
rms(prec ) = 0.17993E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7429
1.3249 2.3840 1.8211 1.8211 1.8297 1.8297 0.8284 0.8284 1.1762 1.1762
0.9513 0.9513 0.9903 0.9903 0.9367 0.8279 0.8279 0.6797 0.6797 0.3324
0.3324 0.0070 0.0301 0.0301 0.3278 0.3278 0.5966 0.5966 0.1957 0.1957
0.2425 0.4001 0.4001 0.5328 0.5328 0.4264 0.4264 0.5391 0.4952 0.4952
0.4417 0.4417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5011.29144424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.88777759
PAW double counting = 1552864.33703845 -1552310.79531392
entropy T*S EENTRO = 0.03939044
eigenvalues EBANDS = -702.91230733
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 332.03155137 eV
energy without entropy = 331.99216093 energy(sigma->0) = 332.01842122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.1328252E-02 (-0.3318188E-02)
number of electron 136.0000035 magnetization 2.2108491
augmentation part -7.6702996 magnetization -0.0118732
Broyden mixing:
rms(total) = 0.18933E+01 rms(broyden)= 0.18933E+01
rms(prec ) = 0.19013E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7491
2.4994 1.2613 1.8900 1.8900 1.8837 1.6756 0.8293 0.8293 0.9430 0.9430
1.1791 1.1791 0.9936 0.9936 0.9344 0.8946 0.8946 0.5472 0.5472 0.7077
0.7077 0.3321 0.3321 0.0101 0.0299 0.0299 0.6019 0.6019 0.2238 0.2238
0.2125 0.2873 0.3970 0.3970 0.4956 0.4956 0.5280 0.5280 0.4432 0.4432
0.4823 0.4823 0.4122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5011.15111249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.87923911
PAW double counting = 1553060.43511589 -1552506.89226761
entropy T*S EENTRO = 0.03837380
eigenvalues EBANDS = -703.05995641
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 332.03287962 eV
energy without entropy = 331.99450582 energy(sigma->0) = 332.02008835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.6222244E-02 (-0.4160422E-03)
number of electron 136.0000035 magnetization 2.1867316
augmentation part -7.6698213 magnetization -0.0406976
Broyden mixing:
rms(total) = 0.19053E+01 rms(broyden)= 0.19053E+01
rms(prec ) = 0.19134E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7252
2.5003 1.8955 1.8955 1.7305 1.7305 0.9818 0.9818 0.9892 0.9892 1.2487
1.2487 0.3623 0.3623 0.9165 0.9165 0.9274 0.9068 0.9068 0.7417 0.7417
0.5056 0.5056 0.3233 0.3233 0.0257 0.0257 0.0467 0.5993 0.5993 0.1623
0.2768 0.2768 0.2346 0.3541 0.3541 0.4940 0.4940 0.4246 0.4246 0.4744
0.4744 0.5331 0.5005 0.5005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5011.11427325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.87797644
PAW double counting = 1552938.97181837 -1552385.42919838
entropy T*S EENTRO = 0.03860269
eigenvalues EBANDS = -703.10428117
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 332.02665738 eV
energy without entropy = 331.98805469 energy(sigma->0) = 332.01378981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 95) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.2841637E-02 (-0.1608629E-02)
number of electron 136.0000035 magnetization 2.0185449
augmentation part -7.6705156 magnetization -0.2090854
Broyden mixing:
rms(total) = 0.18877E+01 rms(broyden)= 0.18877E+01
rms(prec ) = 0.18959E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7197
2.3550 1.1844 1.1844 1.7501 1.7501 1.2401 1.2401 0.5732 0.5732 1.1756
1.0820 1.0820 0.1733 0.7167 0.7167 0.7519 0.7519 0.8496 0.8496 0.8596
0.0294 0.0397 0.0397 0.7303 0.6640 0.6640 0.3773 0.3773 0.2387 0.2387
0.6431 0.4573 0.4573 0.5321 0.5321 0.3624 0.3624 0.4304 0.4304 0.3197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5011.11724884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.86947160
PAW double counting = 1552332.43760185 -1551778.89657503
entropy T*S EENTRO = 0.03990696
eigenvalues EBANDS = -703.11236315
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 332.02381574 eV
energy without entropy = 331.98390878 energy(sigma->0) = 332.01051342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 96) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.3564187E+00 (-0.1555476E+00)
number of electron 136.0000035 magnetization 2.1049554
augmentation part -7.6716186 magnetization -0.1530717
Broyden mixing:
rms(total) = 0.19493E+01 rms(broyden)= 0.19493E+01
rms(prec ) = 0.19578E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7011
2.3383 1.7603 1.7603 1.1224 1.1224 1.2013 1.2013 0.3304 1.2018 1.1176
1.1176 0.5743 0.5743 0.6921 0.6921 0.8838 0.8119 0.8119 0.0390 0.7172
0.7172 0.6189 0.6189 0.0490 0.0490 0.3673 0.3673 0.6849 0.6849 0.1530
0.4487 0.4487 0.2407 0.2717 0.2717 0.3458 0.3458 0.4523 0.4523 0.5588
0.5298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5010.34572612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.69685304
PAW double counting = 1555220.07486516 -1554666.53019104
entropy T*S EENTRO = 0.04926349
eigenvalues EBANDS = -703.71308955
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 332.38023444 eV
energy without entropy = 332.33097095 energy(sigma->0) = 332.36381328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 97) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) : 0.2888379E+00 (-0.6427696E-01)
number of electron 136.0000035 magnetization 2.1056561
augmentation part -7.6659301 magnetization -0.2329252
Broyden mixing:
rms(total) = 0.19018E+01 rms(broyden)= 0.19018E+01
rms(prec ) = 0.19101E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7173
2.3698 1.2977 1.2977 1.8135 1.4849 1.4849 1.2020 1.2020 1.1662 1.1662
0.5723 0.5723 0.3212 0.3212 0.6713 0.6713 0.8314 0.8314 0.0191 0.0278
0.0278 0.8530 0.8530 0.8708 0.6767 0.6767 0.2215 0.2215 0.4243 0.4243
0.6686 0.5069 0.5069 0.3768 0.3768 0.2989 0.2989 0.6017 0.4578 0.4578
0.5313 0.4700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5010.65727946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.57923293
PAW double counting = 1558174.25023536 -1557620.70250009
entropy T*S EENTRO = 0.05276546
eigenvalues EBANDS = -703.23688157
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 332.66907233 eV
energy without entropy = 332.61630687 energy(sigma->0) = 332.65148384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 98) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.6459309E-01 (-0.1162869E-01)
number of electron 136.0000035 magnetization 1.9987657
augmentation part -7.6657741 magnetization -0.3730554
Broyden mixing:
rms(total) = 0.19754E+01 rms(broyden)= 0.19754E+01
rms(prec ) = 0.19842E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7167
2.3660 1.2461 1.2461 1.8276 1.5301 1.5301 1.3005 1.3005 1.2140 1.2140
0.5788 0.5788 0.2456 0.7089 0.7089 0.9630 0.0619 0.8259 0.8259 0.0401
0.0401 0.2513 0.2513 0.6814 0.6814 0.7677 0.7677 0.4891 0.4891 0.2346
0.2346 0.6210 0.6210 0.5006 0.5006 0.5812 0.3867 0.3867 0.3234 0.3234
0.5061 0.4329 0.4329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5010.51242686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.60526989
PAW double counting = 1557444.38289677 -1556890.83416628
entropy T*S EENTRO = 0.05116992
eigenvalues EBANDS = -703.41968998
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 332.60447924 eV
energy without entropy = 332.55330932 energy(sigma->0) = 332.58742260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 99) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) :-0.1683068E+00 (-0.5718426E-01)
number of electron 136.0000035 magnetization 1.7997565
augmentation part -7.6624058 magnetization -0.2373697
Broyden mixing:
rms(total) = 0.16038E+01 rms(broyden)= 0.16038E+01
rms(prec ) = 0.16100E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7233
2.3549 2.0032 2.0032 1.2011 1.2011 1.2995 1.2995 0.6143 1.3999 1.1862
0.5352 0.5352 0.7527 0.7527 1.0745 0.9768 0.8286 0.8286 0.0569 0.6897
0.6897 0.0369 0.0369 0.2437 0.2437 0.4949 0.4949 0.7829 0.7829 0.2275
0.2275 0.4813 0.4813 0.2697 0.3049 0.4162 0.4162 0.5781 0.5595 0.5595
0.5085 0.5085 0.4428 0.4428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5010.63472417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.75499600
PAW double counting = 1559030.27978504 -1558476.73412614
entropy T*S EENTRO = 0.05347527
eigenvalues EBANDS = -703.31520711
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 332.43617244 eV
energy without entropy = 332.38269717 energy(sigma->0) = 332.41834735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 100) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.8178488E-01 (-0.4430941E-01)
number of electron 136.0000035 magnetization 1.7494416
augmentation part -7.6620530 magnetization 0.0062755
Broyden mixing:
rms(total) = 0.12513E+01 rms(broyden)= 0.12513E+01
rms(prec ) = 0.12570E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6964
2.3806 1.9762 0.8078 1.6777 1.6777 1.0373 1.0373 1.2794 0.6142 0.6142
0.3399 0.3399 0.8889 0.8889 0.9498 0.7195 0.7195 0.3805 0.3805 0.0261
0.0261 0.0214 0.8035 0.8035 0.6705 0.6705 0.5577 0.5577 0.3794 0.3794
0.2378 0.3269 0.3269 0.6095 0.3707 0.4412 0.4412 0.4435 0.5265 0.5265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5010.88263379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.69379501
PAW double counting = 1557839.56281656 -1557286.02406111
entropy T*S EENTRO = 0.04781139
eigenvalues EBANDS = -703.03414627
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 332.51795732 eV
energy without entropy = 332.47014593 energy(sigma->0) = 332.50202019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 101) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) :-0.1180900E+00 (-0.5141745E-01)
number of electron 136.0000035 magnetization 1.6110995
augmentation part -7.6657822 magnetization -0.2347388
Broyden mixing:
rms(total) = 0.14708E+01 rms(broyden)= 0.14708E+01
rms(prec ) = 0.14759E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6980
2.4771 1.9739 1.8564 0.8594 0.8187 0.8187 1.3120 1.2944 0.9858 0.9858
1.1259 0.9188 0.9188 0.3492 0.3492 0.0441 0.2203 0.2203 0.0358 0.0358
0.6986 0.6986 0.4699 0.4699 0.7876 0.7876 0.1820 0.6450 0.6450 0.5306
0.5306 0.3456 0.3456 0.6224 0.4777 0.4777 0.5549 0.5143 0.3827 0.4113
0.4397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5010.13959280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.74123746
PAW double counting = 1552578.25461810 -1552024.71609422
entropy T*S EENTRO = 0.04231364
eigenvalues EBANDS = -703.84210546
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 332.39986735 eV
energy without entropy = 332.35755371 energy(sigma->0) = 332.38576280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 102) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.5064252E-01 (-0.2910881E-01)
number of electron 136.0000035 magnetization 1.5446973
augmentation part -7.6708391 magnetization -0.1252394
Broyden mixing:
rms(total) = 0.13032E+01 rms(broyden)= 0.13032E+01
rms(prec ) = 0.13065E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6928
2.4818 1.9791 1.8890 0.7534 1.1073 1.1073 0.8081 0.8081 1.2891 1.1860
1.1860 0.4430 0.4430 0.2121 0.2121 0.8956 0.8956 0.0705 0.4368 0.4368
0.0119 0.6597 0.6597 0.8188 0.0953 0.7866 0.5162 0.5162 0.2504 0.2504
0.6021 0.6021 0.3667 0.3667 0.3493 0.4774 0.4774 0.5936 0.5936 0.4717
0.4376 0.5549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5010.04405727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.70137891
PAW double counting = 1550979.98740469 -1550426.45065419
entropy T*S EENTRO = 0.03029778
eigenvalues EBANDS = -703.91306778
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 332.45050987 eV
energy without entropy = 332.42021209 energy(sigma->0) = 332.44041061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 103) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.1725126E-01 (-0.2110919E-01)
number of electron 136.0000035 magnetization 1.5365553
augmentation part -7.6723972 magnetization -0.1026267
Broyden mixing:
rms(total) = 0.12543E+01 rms(broyden)= 0.12543E+01
rms(prec ) = 0.12578E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7187
2.4945 2.0121 1.8984 0.9747 0.9747 0.9735 0.9735 1.1172 1.1172 1.2816
1.2218 1.2218 0.4926 0.4926 0.8924 0.5040 0.5040 0.7681 0.7681 0.0912
0.0406 0.0406 0.8188 0.6882 0.6882 0.0502 0.6311 0.6311 0.2786 0.2786
0.2240 0.6524 0.5121 0.5121 0.3800 0.3800 0.3390 0.4785 0.4785 0.5721
0.5444 0.4436 0.4664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5009.82722894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.70464559
PAW double counting = 1551433.79967553 -1550880.25790136
entropy T*S EENTRO = 0.02474216
eigenvalues EBANDS = -704.14334873
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 332.43325862 eV
energy without entropy = 332.40851646 energy(sigma->0) = 332.42501123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 104) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) : 0.8719775E-02 (-0.1295049E-02)
number of electron 136.0000035 magnetization 1.5596096
augmentation part -7.6719838 magnetization -0.0710832
Broyden mixing:
rms(total) = 0.12547E+01 rms(broyden)= 0.12547E+01
rms(prec ) = 0.12581E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7101
2.4952 1.0052 1.0052 2.0209 1.8895 0.9922 0.9922 1.1225 1.1225 1.2787
1.2298 1.2298 0.5013 0.5013 0.1441 0.9267 0.4959 0.4959 0.0344 0.0344
0.8261 0.7472 0.7472 0.6855 0.6855 0.0434 0.0777 0.3099 0.3099 0.2144
0.6341 0.6341 0.6585 0.5149 0.5149 0.3955 0.3955 0.3330 0.4869 0.4869
0.5724 0.5289 0.4543 0.4701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5009.85494737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.69816781
PAW double counting = 1551392.09127798 -1550838.54932824
entropy T*S EENTRO = 0.02434767
eigenvalues EBANDS = -704.11316939
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 332.44197839 eV
energy without entropy = 332.41763072 energy(sigma->0) = 332.43386250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 105) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.4667023E-02 (-0.4838938E-03)
number of electron 136.0000035 magnetization 1.3241221
augmentation part -7.6719337 magnetization -0.3478628
Broyden mixing:
rms(total) = 0.12910E+01 rms(broyden)= 0.12910E+01
rms(prec ) = 0.12943E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6865
2.1304 1.0822 1.0822 1.5587 1.5587 1.2096 1.2096 0.7059 0.7059 1.2848
1.0456 1.0456 1.0817 0.6999 0.6999 0.2001 0.2001 0.0455 0.0455 0.0158
0.5803 0.5803 0.4761 0.4761 0.7299 0.7111 0.6017 0.6017 0.2237 0.3067
0.3067 0.4118 0.4118 0.6202 0.5181 0.5181 0.3905 0.3905 0.4894 0.5066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5009.79173039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.70718635
PAW double counting = 1551140.96123237 -1550587.41828003
entropy T*S EENTRO = 0.02653796
eigenvalues EBANDS = -704.17522774
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 332.43731137 eV
energy without entropy = 332.41077341 energy(sigma->0) = 332.42846538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 106) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.3980516E-01 (-0.3355446E-01)
number of electron 136.0000035 magnetization 1.4962204
augmentation part -7.6744337 magnetization 0.2346833
Broyden mixing:
rms(total) = 0.84069E+00 rms(broyden)= 0.84069E+00
rms(prec ) = 0.85074E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6821
2.0780 1.1011 1.1011 1.5636 1.5636 1.3608 1.0488 1.0488 1.0663 1.0663
1.0311 1.0311 0.4860 0.4860 1.0246 0.4543 0.4543 0.0405 0.0405 0.1370
0.1370 0.0135 0.6351 0.6351 0.2181 0.2181 0.7516 0.6883 0.6883 0.4271
0.4271 0.5631 0.5631 0.3141 0.4629 0.4629 0.5847 0.5541 0.4776 0.4776
0.4821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5009.52382672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.65329299
PAW double counting = 1548215.42515993 -1547661.88495275
entropy T*S EENTRO = 0.02075988
eigenvalues EBANDS = -704.44869639
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 332.47711653 eV
energy without entropy = 332.45635664 energy(sigma->0) = 332.47019656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 107) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.2675489E+00 (-0.7858442E-01)
number of electron 136.0000035 magnetization 1.4803366
augmentation part -7.6720285 magnetization 0.0558440
Broyden mixing:
rms(total) = 0.98115E+00 rms(broyden)= 0.98115E+00
rms(prec ) = 0.98490E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6958
2.0664 1.2390 1.2390 1.5573 1.5573 1.3334 1.3334 1.3781 1.0630 1.0630
1.0991 0.8435 0.8435 0.4812 0.4812 0.0447 0.0447 0.1403 0.1403 0.5101
0.5101 0.0246 0.6350 0.6350 0.1462 0.7552 0.6930 0.6930 0.2837 0.2837
0.4849 0.4849 0.5675 0.5675 0.6636 0.3594 0.4641 0.4641 0.5746 0.5432
0.4869 0.4462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5009.49884146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.88510945
PAW double counting = 1550073.15351100 -1549519.60996574
entropy T*S EENTRO = 0.02659255
eigenvalues EBANDS = -704.51858485
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 332.20956761 eV
energy without entropy = 332.18297506 energy(sigma->0) = 332.20070343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 108) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1283730E+00 (-0.4500478E-01)
number of electron 136.0000035 magnetization 1.5013436
augmentation part -7.6740360 magnetization 0.0977088
Broyden mixing:
rms(total) = 0.88182E+00 rms(broyden)= 0.88182E+00
rms(prec ) = 0.88600E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7044
1.3046 1.3046 2.1594 1.4833 1.4833 1.6629 1.4249 1.2488 1.2287 1.0699
1.0699 0.4474 0.4474 0.7601 0.7601 0.5166 0.5166 0.1309 0.1309 0.0467
0.0467 0.0249 0.6411 0.6411 0.1277 0.7504 0.7504 0.7484 0.2844 0.5535
0.5535 0.3844 0.3844 0.3760 0.6133 0.6133 0.4907 0.4907 0.6151 0.4736
0.4736 0.4872 0.5691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5009.67040105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.94230734
PAW double counting = 1553978.01646003 -1553424.47351537
entropy T*S EENTRO = 0.03269734
eigenvalues EBANDS = -704.42370458
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 332.08119458 eV
energy without entropy = 332.04849724 energy(sigma->0) = 332.07029547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 109) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3166221E-01 (-0.1257869E-01)
number of electron 136.0000035 magnetization 1.5150411
augmentation part -7.6755701 magnetization 0.0184687
Broyden mixing:
rms(total) = 0.94820E+00 rms(broyden)= 0.94820E+00
rms(prec ) = 0.95261E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7087
2.2257 1.2972 1.2972 1.5258 1.5258 1.6004 1.3827 1.3827 1.2873 0.4910
0.4910 1.0690 1.0690 0.8382 0.8382 0.1827 0.1827 0.0468 0.0468 0.0248
0.4933 0.4933 0.6710 0.6710 0.1395 0.7350 0.7350 0.7653 0.5865 0.5865
0.3855 0.3855 0.2577 0.2828 0.5971 0.5971 0.4064 0.4537 0.4537 0.4481
0.5722 0.5722 0.5200 0.5682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5009.83504465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.93900212
PAW double counting = 1555278.08937775 -1554724.54847661
entropy T*S EENTRO = 0.03263430
eigenvalues EBANDS = -704.29192187
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 332.04953237 eV
energy without entropy = 332.01689807 energy(sigma->0) = 332.03865427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 110) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.2809522E-02 (-0.8372299E-02)
number of electron 136.0000035 magnetization 1.5323342
augmentation part -7.6763561 magnetization -0.0711501
Broyden mixing:
rms(total) = 0.96504E+00 rms(broyden)= 0.96504E+00
rms(prec ) = 0.96986E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7178
2.1362 1.3954 1.3954 1.8026 0.6062 0.6062 1.4725 1.4725 1.2565 1.2565
1.2730 0.2542 0.2542 0.0812 1.0008 0.6948 0.6948 0.5013 0.5013 0.0591
0.1177 0.7648 0.7648 0.8126 0.2722 0.2722 0.3142 0.3142 0.4493 0.4493
0.5440 0.5440 0.6418 0.6418 0.6190 0.5210 0.5210 0.4581 0.4581 0.5171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5010.13502737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.91861576
PAW double counting = 1555211.25910192 -1554657.72014701
entropy T*S EENTRO = 0.03231715
eigenvalues EBANDS = -704.00725260
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 332.05234189 eV
energy without entropy = 332.02002473 energy(sigma->0) = 332.04156950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 111) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.3338775E-02 (-0.2664071E-02)
number of electron 136.0000035 magnetization 1.4613704
augmentation part -7.6761502 magnetization -0.1991585
Broyden mixing:
rms(total) = 0.10232E+01 rms(broyden)= 0.10232E+01
rms(prec ) = 0.10275E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7175
1.5160 1.5160 2.1017 1.7423 1.4578 1.4578 1.2824 1.2824 0.5442 0.5442
1.0400 1.0400 0.1287 0.2628 0.2628 0.7269 0.7269 0.8858 0.8858 0.5036
0.5036 0.0696 0.1092 0.7955 0.6085 0.6085 0.4788 0.4788 0.2786 0.2786
0.3191 0.3464 0.3464 0.4592 0.4592 0.6265 0.6265 0.5695 0.5695 0.4893
0.4893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5010.24372448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.90690146
PAW double counting = 1554981.61640067 -1554428.07924346
entropy T*S EENTRO = 0.03188467
eigenvalues EBANDS = -703.91137838
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 332.04900311 eV
energy without entropy = 332.01711844 energy(sigma->0) = 332.03837489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 112) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.1032149E-01 (-0.3741117E-02)
number of electron 136.0000035 magnetization 1.4629050
augmentation part -7.6750908 magnetization -0.1260481
Broyden mixing:
rms(total) = 0.98984E+00 rms(broyden)= 0.98984E+00
rms(prec ) = 0.99409E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7393
1.3855 1.3855 1.9417 0.6603 0.6603 1.7417 1.6053 1.6053 1.4922 1.4922
1.2144 1.2144 1.0456 0.2601 0.2601 0.7152 0.7152 0.0130 0.4751 0.4751
0.0950 0.0950 0.7103 0.7103 0.7965 0.7965 0.4871 0.4871 0.6202 0.6202
0.5753 0.5753 0.3056 0.3056 0.3642 0.3642 0.3360 0.4691 0.4691 0.5557
0.4772 0.4772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5010.11243687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.89418145
PAW double counting = 1554784.48635007 -1554230.94936285
entropy T*S EENTRO = 0.03157730
eigenvalues EBANDS = -704.04458716
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 332.05932460 eV
energy without entropy = 332.02774730 energy(sigma->0) = 332.04879883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 113) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.7229412E-03 (-0.2835835E-03)
number of electron 136.0000035 magnetization 1.4587091
augmentation part -7.6745496 magnetization -0.1305699
Broyden mixing:
rms(total) = 0.99391E+00 rms(broyden)= 0.99391E+00
rms(prec ) = 0.99814E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7222
1.4077 1.4077 2.0010 1.6246 1.6246 1.6834 0.6592 0.6592 1.4253 1.4253
1.1841 1.1841 1.0457 0.2815 0.2815 0.5280 0.5280 0.0407 0.6218 0.6218
0.7249 0.7249 0.8169 0.8169 0.0628 0.0955 0.0955 0.5124 0.5124 0.2920
0.2920 0.3225 0.3707 0.3707 0.5635 0.5635 0.6154 0.6154 0.4686 0.4686
0.5566 0.4780 0.4780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5010.11399007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.89544185
PAW double counting = 1554776.47069748 -1554222.93374202
entropy T*S EENTRO = 0.03158581
eigenvalues EBANDS = -704.04247324
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 332.05860166 eV
energy without entropy = 332.02701584 energy(sigma->0) = 332.04807305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 114) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) : 0.1219186E-01 (-0.9802436E-03)
number of electron 136.0000035 magnetization 1.4880165
augmentation part -7.6738949 magnetization -0.0976255
Broyden mixing:
rms(total) = 0.98350E+00 rms(broyden)= 0.98350E+00
rms(prec ) = 0.98752E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7145
0.9756 1.9861 1.1171 1.1171 0.5902 1.6416 1.6416 1.6712 1.2225 1.2225
1.4355 1.4355 1.0648 0.4187 0.4187 0.0783 0.2411 0.2411 0.6985 0.6985
0.7526 0.7526 0.4895 0.4895 0.0541 0.1140 0.1140 0.8188 0.8188 0.3055
0.3055 0.3454 0.3454 0.4710 0.4710 0.5469 0.5469 0.5615 0.5615 0.6038
0.6038 0.5569 0.4686 0.4229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5010.09547605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.89448982
PAW double counting = 1553540.25277844 -1552986.71596300
entropy T*S EENTRO = 0.03244815
eigenvalues EBANDS = -704.05046976
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 332.07079352 eV
energy without entropy = 332.03834537 energy(sigma->0) = 332.05997747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 115) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.2388384E-02 (-0.2190813E-02)
number of electron 136.0000035 magnetization 1.6263651
augmentation part -7.6725512 magnetization 0.0488698
Broyden mixing:
rms(total) = 0.99030E+00 rms(broyden)= 0.99030E+00
rms(prec ) = 0.99434E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7146
1.9511 1.9511 1.4584 1.4584 1.4636 1.3949 1.3949 1.1433 1.1433 0.4087
0.4087 1.0848 0.9362 0.9362 0.1935 0.8106 0.8106 0.5949 0.5949 0.2349
0.2349 0.0596 0.0596 0.2047 0.2735 0.2735 0.3977 0.3977 0.5962 0.5962
0.6652 0.6313 0.6313 0.3299 0.4318 0.4318 0.5288 0.5094 0.5094 0.4480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5010.13221980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.89797841
PAW double counting = 1552955.14952382 -1552401.61225006
entropy T*S EENTRO = 0.03434313
eigenvalues EBANDS = -704.01020233
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 332.07318190 eV
energy without entropy = 332.03883877 energy(sigma->0) = 332.06173419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 116) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) : 0.6758136E-01 (-0.2273779E-01)
number of electron 136.0000035 magnetization 1.6311689
augmentation part -7.6726296 magnetization 0.0398499
Broyden mixing:
rms(total) = 0.10410E+01 rms(broyden)= 0.10410E+01
rms(prec ) = 0.10458E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7120
1.9441 1.9441 1.4459 1.4459 1.4725 1.4256 1.4256 1.0483 1.0483 0.4184
0.4184 1.0397 1.0397 1.0278 0.1849 0.7893 0.7893 0.8616 0.5809 0.5809
0.2198 0.2198 0.0549 0.0549 0.6139 0.6139 0.2885 0.2885 0.2175 0.3230
0.3230 0.6491 0.6290 0.6290 0.3233 0.4302 0.4302 0.4921 0.4921 0.5378
0.4297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5010.36759779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.82461976
PAW double counting = 1550350.31879916 -1549796.78649289
entropy T*S EENTRO = 0.03333211
eigenvalues EBANDS = -703.77462312
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 332.14076326 eV
energy without entropy = 332.10743115 energy(sigma->0) = 332.12965256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 117) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) : 0.3531727E-02 (-0.1188369E-02)
number of electron 136.0000035 magnetization 1.6233612
augmentation part -7.6727326 magnetization 0.0373941
Broyden mixing:
rms(total) = 0.10162E+01 rms(broyden)= 0.10162E+01
rms(prec ) = 0.10213E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7013
1.9500 1.9500 1.4313 1.4313 1.4723 1.4102 1.4102 1.0674 1.0674 1.0488
1.0488 0.4283 0.4283 0.1957 1.0107 0.2360 0.2360 0.7900 0.7900 0.8893
0.6130 0.6130 0.0208 0.5994 0.5994 0.1138 0.1138 0.2879 0.2879 0.3185
0.3185 0.2306 0.6300 0.6300 0.6229 0.4245 0.4245 0.3532 0.4988 0.4988
0.5333 0.4293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5010.35302720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.82102289
PAW double counting = 1550436.87667331 -1549883.34439866
entropy T*S EENTRO = 0.03318874
eigenvalues EBANDS = -703.78908386
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 332.14429499 eV
energy without entropy = 332.11110625 energy(sigma->0) = 332.13323207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 118) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.2711505E-02 (-0.6904037E-04)
number of electron 136.0000035 magnetization 1.6151012
augmentation part -7.6726207 magnetization 0.0205008
Broyden mixing:
rms(total) = 0.10150E+01 rms(broyden)= 0.10150E+01
rms(prec ) = 0.10199E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7105
2.0186 2.0186 1.4053 1.4053 1.4702 1.3978 1.3978 1.0547 1.0547 1.1261
1.1261 0.4626 0.4626 0.2156 1.0130 0.1052 0.6906 0.6906 0.7996 0.7996
0.1267 0.1267 0.8201 0.0830 0.6044 0.6044 0.2628 0.2628 0.6964 0.6964
0.3159 0.3159 0.2628 0.5708 0.5708 0.4556 0.4556 0.3906 0.3906 0.5520
0.3756 0.4477 0.4477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5010.33621706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.82465745
PAW double counting = 1550324.15761704 -1549770.62501955
entropy T*S EENTRO = 0.03330364
eigenvalues EBANDS = -703.80540869
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 332.14158348 eV
energy without entropy = 332.10827984 energy(sigma->0) = 332.13048227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 119) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.2301883E-02 (-0.3597434E-04)
number of electron 136.0000035 magnetization 1.5661788
augmentation part -7.6725026 magnetization -0.0317908
Broyden mixing:
rms(total) = 0.10108E+01 rms(broyden)= 0.10108E+01
rms(prec ) = 0.10158E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7154
1.9511 1.9511 1.3999 1.3999 1.5296 1.3293 1.3293 1.1129 1.1129 1.2074
1.2074 0.1819 0.4437 0.4437 0.0251 0.1893 0.1893 0.9723 0.7094 0.7094
0.8822 0.8584 0.8584 0.7383 0.7383 0.0584 0.6785 0.6785 0.2382 0.2382
0.3205 0.3205 0.5416 0.5416 0.3786 0.3786 0.5960 0.3096 0.5495 0.4880
0.4880 0.3958 0.3958 0.4111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5010.30385940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.82810846
PAW double counting = 1550088.98049555 -1549535.44758232
entropy T*S EENTRO = 0.03338252
eigenvalues EBANDS = -703.83701183
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 332.13928160 eV
energy without entropy = 332.10589908 energy(sigma->0) = 332.12815409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 120) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.1589186E-01 (-0.1371704E-02)
number of electron 136.0000035 magnetization 1.4356221
augmentation part -7.6723912 magnetization -0.1738323
Broyden mixing:
rms(total) = 0.99209E+00 rms(broyden)= 0.99209E+00
rms(prec ) = 0.99677E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7189
2.0601 1.3771 1.3771 1.6859 1.0431 1.0431 1.5523 1.3517 1.3517 1.3517
0.2740 0.3703 0.3703 0.1632 0.1632 0.0027 0.8949 0.8949 0.9234 0.8685
0.8685 0.1430 0.1430 0.4726 0.4726 0.7135 0.6519 0.6519 0.5966 0.5966
0.2523 0.3774 0.3774 0.2992 0.4444 0.4444 0.5817 0.5328 0.5328 0.4854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5010.23397139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.84006925
PAW double counting = 1548496.43755809 -1547942.90434510
entropy T*S EENTRO = 0.03315227
eigenvalues EBANDS = -703.91090043
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 332.12338974 eV
energy without entropy = 332.09023747 energy(sigma->0) = 332.11233898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 121) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.1818464E+00 (-0.5067027E-01)
number of electron 136.0000035 magnetization 1.4316231
augmentation part -7.6731263 magnetization -0.0463864
Broyden mixing:
rms(total) = 0.98762E+00 rms(broyden)= 0.98762E+00
rms(prec ) = 0.99148E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7221
2.0510 1.3466 1.3466 1.7148 1.0898 1.0898 1.5539 1.2544 1.2544 0.2734
1.2046 1.2046 0.4191 0.4191 0.9542 0.9542 0.0104 0.2567 0.2567 0.1083
0.1083 0.7164 0.7164 0.8636 0.4988 0.4988 0.7429 0.7204 0.6556 0.6556
0.2524 0.3016 0.3016 0.3042 0.5755 0.5755 0.4384 0.4384 0.5040 0.5040
0.4718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5009.94902094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.77179046
PAW double counting = 1545223.78403803 -1544670.24987844
entropy T*S EENTRO = 0.03650552
eigenvalues EBANDS = -704.08658318
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 332.30523610 eV
energy without entropy = 332.26873057 energy(sigma->0) = 332.29306759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 122) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.3402737E-01 (-0.4136124E-02)
number of electron 136.0000035 magnetization 1.4149812
augmentation part -7.6722278 magnetization -0.0550236
Broyden mixing:
rms(total) = 0.99524E+00 rms(broyden)= 0.99524E+00
rms(prec ) = 0.99918E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7224
2.0623 1.4044 1.4044 1.7247 1.5922 0.9929 0.9929 1.2736 1.2736 1.2458
1.2458 0.2700 0.9919 0.9919 0.3583 0.3583 0.9300 0.3302 0.3302 0.0141
0.7364 0.7364 0.1204 0.1204 0.2449 0.2449 0.5756 0.5756 0.7464 0.7207
0.6565 0.6565 0.2464 0.3218 0.3218 0.5751 0.5751 0.4307 0.4307 0.5204
0.5204 0.4743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5009.98487848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.75746150
PAW double counting = 1544770.62315067 -1544217.08845986
entropy T*S EENTRO = 0.03685398
eigenvalues EBANDS = -704.03190691
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 332.33926347 eV
energy without entropy = 332.30240948 energy(sigma->0) = 332.32697881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 123) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.3017190E-01 (-0.3088279E-02)
number of electron 136.0000035 magnetization 1.3726093
augmentation part -7.6725624 magnetization -0.0447211
Broyden mixing:
rms(total) = 0.97782E+00 rms(broyden)= 0.97782E+00
rms(prec ) = 0.98181E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7377
2.0313 2.0313 1.3144 1.3144 1.5956 1.3472 1.3472 0.9673 0.9673 0.3857
1.3017 1.3017 0.3732 0.3732 1.0041 1.0041 0.9374 0.9374 0.9152 0.0086
0.0177 0.2493 0.2493 0.1052 0.6118 0.6118 0.3639 0.3639 0.7274 0.7274
0.6341 0.6341 0.2534 0.2756 0.5607 0.5607 0.5662 0.5662 0.4903 0.4903
0.3735 0.3937 0.4381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5010.07348355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.74756855
PAW double counting = 1544468.15373612 -1543914.61934854
entropy T*S EENTRO = 0.03782726
eigenvalues EBANDS = -703.92369294
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 332.36943537 eV
energy without entropy = 332.33160811 energy(sigma->0) = 332.35682628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 124) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) : 0.1094515E-01 (-0.1022148E-01)
number of electron 136.0000035 magnetization 1.3450692
augmentation part -7.6722021 magnetization 0.0186070
Broyden mixing:
rms(total) = 0.92148E+00 rms(broyden)= 0.92148E+00
rms(prec ) = 0.92523E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7515
1.9850 1.9850 1.4698 1.4698 1.6089 1.4674 1.4674 1.2400 1.2400 0.9394
0.9394 0.3438 1.2944 1.0412 0.9990 0.9990 0.2561 0.2561 0.0133 0.2484
0.2484 0.6917 0.6917 0.7750 0.7498 0.7498 0.5924 0.5924 0.1262 0.2310
0.2310 0.3629 0.3629 0.2192 0.5852 0.5852 0.6193 0.6193 0.5936 0.4975
0.4975 0.3735 0.4149 0.3927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5010.26377680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.73761723
PAW double counting = 1543367.52142390 -1542813.98441952
entropy T*S EENTRO = 0.03655012
eigenvalues EBANDS = -703.73374550
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 332.38038052 eV
energy without entropy = 332.34383040 energy(sigma->0) = 332.36819715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 125) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.1871907E+00 (-0.3163941E-01)
number of electron 136.0000035 magnetization 1.3334768
augmentation part -7.6727212 magnetization 0.0663364
Broyden mixing:
rms(total) = 0.91648E+00 rms(broyden)= 0.91648E+00
rms(prec ) = 0.92049E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7707
2.1410 2.1410 1.2371 1.2371 1.6007 1.6007 1.3028 1.3028 0.2629 1.2488
0.9375 0.9375 0.2559 0.2559 0.9999 0.9999 1.0075 1.0075 0.6827 0.6827
0.3892 0.3892 0.0872 0.0872 0.2650 0.2650 0.3393 0.3393 0.7371 0.6862
0.6862 0.6293 0.6293 0.3938 0.3938 0.4782 0.5397 0.5397 0.5690 0.5429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5010.05561934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.58919694
PAW double counting = 1542420.81905808 -1541867.27515573
entropy T*S EENTRO = 0.03030689
eigenvalues EBANDS = -703.90378726
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 332.56757126 eV
energy without entropy = 332.53726437 energy(sigma->0) = 332.55746897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 126) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.4646601E+00 (-0.3755019E+00)
number of electron 136.0000035 magnetization 1.1582297
augmentation part -7.6726133 magnetization 0.2643897
Broyden mixing:
rms(total) = 0.13527E+01 rms(broyden)= 0.13527E+01
rms(prec ) = 0.13563E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7683
2.1344 2.1344 1.2327 1.2327 1.6848 1.4373 1.4373 0.2357 1.3137 0.8541
0.8541 0.2808 0.2808 0.8103 0.8103 1.1130 0.9895 0.9895 1.0120 0.9440
0.9440 0.0347 0.3751 0.3751 0.0956 0.2523 0.2523 0.7146 0.7146 0.7143
0.3283 0.3283 0.5832 0.5832 0.3748 0.3748 0.5668 0.5384 0.5384 0.5157
0.5157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5009.96774862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.37079780
PAW double counting = 1543438.00355123 -1542884.43095030
entropy T*S EENTRO = 0.02047796
eigenvalues EBANDS = -703.76426668
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 333.03223136 eV
energy without entropy = 333.01175340 energy(sigma->0) = 333.02540537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 127) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.2441255E+00 (-0.3815600E-01)
number of electron 136.0000035 magnetization 1.1388781
augmentation part -7.6736583 magnetization 0.2245507
Broyden mixing:
rms(total) = 0.12028E+01 rms(broyden)= 0.12028E+01
rms(prec ) = 0.12054E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7753
2.2816 1.9763 1.7401 1.2175 1.2175 1.5500 1.5500 0.2321 1.2915 1.2915
0.2688 0.2688 0.8471 0.8471 1.1155 1.1155 0.7933 0.7933 0.0549 0.0933
0.3760 0.3760 0.9473 0.9028 0.9028 0.2484 0.2484 0.3226 0.3226 0.7548
0.5973 0.5973 0.6630 0.6630 0.3764 0.3764 0.6290 0.6290 0.5212 0.5212
0.5246 0.5149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5009.75636625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.57852477
PAW double counting = 1541677.31198987 -1541123.74321456
entropy T*S EENTRO = 0.02480128
eigenvalues EBANDS = -704.01254532
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 332.78810581 eV
energy without entropy = 332.76330454 energy(sigma->0) = 332.77983872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 128) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.1891474E+00 (-0.3470229E-01)
number of electron 136.0000035 magnetization 1.0621244
augmentation part -7.6720454 magnetization 0.3718338
Broyden mixing:
rms(total) = 0.11230E+01 rms(broyden)= 0.11230E+01
rms(prec ) = 0.11254E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7845
2.3531 1.7842 1.7842 1.7310 1.7310 1.1512 1.1512 1.0165 1.0165 1.1782
1.1782 1.1898 1.1898 0.2327 0.2742 0.2742 0.7125 0.7125 0.9893 0.9380
0.9380 0.3373 0.3373 0.0533 0.0935 0.2337 0.2337 0.8061 0.6570 0.6570
0.3960 0.3960 0.3702 0.3702 0.6847 0.6847 0.6179 0.6179 0.5509 0.5509
0.5086 0.5240 0.5240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5009.55449678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.61185260
PAW double counting = 1545823.00161070 -1545269.43684276
entropy T*S EENTRO = 0.03089381
eigenvalues EBANDS = -704.37231946
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 332.59895846 eV
energy without entropy = 332.56806465 energy(sigma->0) = 332.58866052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 129) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.3437529E-02 (-0.1128947E-01)
number of electron 136.0000035 magnetization 0.9415297
augmentation part -7.6713652 magnetization 0.3158931
Broyden mixing:
rms(total) = 0.10774E+01 rms(broyden)= 0.10774E+01
rms(prec ) = 0.10801E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7950
2.3555 1.7367 1.7367 1.7617 1.7617 1.1573 1.1573 1.4282 1.4282 0.1960
0.2810 0.2810 0.7775 0.7775 0.9667 0.9667 1.1748 1.1748 1.0938 0.0542
0.1081 0.3678 0.3678 0.8796 0.8796 0.8714 0.7657 0.7657 0.2568 0.2568
0.3262 0.3262 0.3705 0.3705 0.5877 0.5877 0.6891 0.6299 0.6299 0.6064
0.5101 0.5101 0.5239 0.5239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5009.20511057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.57992708
PAW double counting = 1545841.61772115 -1545288.05355343
entropy T*S EENTRO = 0.03349649
eigenvalues EBANDS = -704.75219613
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 332.60239599 eV
energy without entropy = 332.56889949 energy(sigma->0) = 332.59123049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 130) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) : 0.2909854E+00 (-0.2528323E-01)
number of electron 136.0000035 magnetization 1.1846000
augmentation part -7.6713027 magnetization 0.6119174
Broyden mixing:
rms(total) = 0.11100E+01 rms(broyden)= 0.11100E+01
rms(prec ) = 0.11132E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7982
2.0906 1.8203 1.8203 1.6653 1.6653 1.2529 1.2529 1.4112 1.4112 0.6765
0.6765 1.0888 1.0888 0.1995 1.1870 1.0441 1.0441 0.0184 0.0184 0.3560
0.3560 0.1569 0.2859 0.2859 0.6671 0.6671 0.4283 0.4283 0.7593 0.7159
0.7159 0.4728 0.4728 0.4705 0.4705 0.5936 0.5936 0.5359 0.5359 0.5253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5009.09907481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.35479300
PAW double counting = 1543365.93028276 -1542812.36647490
entropy T*S EENTRO = 0.03483377
eigenvalues EBANDS = -704.79335797
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 332.89338140 eV
energy without entropy = 332.85854763 energy(sigma->0) = 332.88177014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 131) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.7246850E+00 (-0.1969105E+00)
number of electron 136.0000035 magnetization 1.3301279
augmentation part -7.6677162 magnetization 0.4678758
Broyden mixing:
rms(total) = 0.12517E+01 rms(broyden)= 0.12517E+01
rms(prec ) = 0.12607E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8037
2.1926 1.8911 1.8911 1.7523 1.7523 1.1673 1.1673 1.5582 1.2849 1.2849
0.6415 0.6415 1.2018 0.1439 1.0460 1.0460 0.3672 0.3672 0.0564 0.0564
0.7897 0.7897 0.1593 0.2684 0.2684 0.7147 0.7147 0.7694 0.7665 0.4231
0.4231 0.4923 0.4923 0.6194 0.6194 0.5771 0.5771 0.4537 0.4958 0.4958
0.5306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5009.11006339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.65795407
PAW double counting = 1548871.97764371 -1548318.41950773
entropy T*S EENTRO = 0.03859532
eigenvalues EBANDS = -705.20198297
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 332.16869642 eV
energy without entropy = 332.13010111 energy(sigma->0) = 332.15583132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 132) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.2032045E+00 (-0.5627256E-01)
number of electron 136.0000035 magnetization 1.3589303
augmentation part -7.6698029 magnetization 0.4430027
Broyden mixing:
rms(total) = 0.12716E+01 rms(broyden)= 0.12716E+01
rms(prec ) = 0.12817E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8125
2.1574 1.8981 1.8981 1.9364 1.9364 1.1883 1.1883 1.5985 0.6816 0.6816
1.2783 1.2783 1.2612 0.1627 1.0480 1.0480 0.8850 0.8850 0.0404 0.0404
0.3611 0.3611 0.1627 0.2597 0.2597 0.8306 0.8306 0.3945 0.3945 0.6457
0.6457 0.5834 0.5834 0.6319 0.6319 0.3891 0.5297 0.5297 0.4714 0.4714
0.5629 0.5031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5008.87786469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.58075280
PAW double counting = 1549671.59368674 -1549118.02691105
entropy T*S EENTRO = 0.03845318
eigenvalues EBANDS = -705.31667603
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 332.37190091 eV
energy without entropy = 332.33344773 energy(sigma->0) = 332.35908319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 133) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) : 0.4712439E+00 (-0.6651907E-01)
number of electron 136.0000035 magnetization 1.3607769
augmentation part -7.6718863 magnetization 0.4173699
Broyden mixing:
rms(total) = 0.11666E+01 rms(broyden)= 0.11666E+01
rms(prec ) = 0.11794E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8189
2.0376 2.0376 2.1298 1.9764 1.9764 1.2323 1.2323 1.5015 1.2953 1.2953
0.6768 0.6768 0.1597 1.1851 1.0950 1.0950 0.8864 0.8864 0.0386 0.9169
0.9169 0.1036 0.1478 0.1478 0.3366 0.3366 0.5158 0.5158 0.3724 0.3724
0.5370 0.5370 0.6342 0.6342 0.6476 0.5585 0.5585 0.4155 0.4155 0.6080
0.5573 0.5221 0.4888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5008.57616317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.31741939
PAW double counting = 1548143.12054305 -1547589.55249931
entropy T*S EENTRO = 0.03777611
eigenvalues EBANDS = -705.41105804
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 332.84314480 eV
energy without entropy = 332.80536869 energy(sigma->0) = 332.83055276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 134) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.1636081E-02 (-0.2020599E-02)
number of electron 136.0000035 magnetization 1.3456680
augmentation part -7.6711102 magnetization 0.4011284
Broyden mixing:
rms(total) = 0.11455E+01 rms(broyden)= 0.11455E+01
rms(prec ) = 0.11586E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7997
2.1808 1.9627 1.9627 1.9878 1.9878 1.2167 1.2167 1.5081 0.6747 0.6747
1.2323 1.2323 1.1999 1.1999 1.1761 0.1503 0.9026 0.9026 0.9230 0.9230
0.0619 0.0619 0.0719 0.0719 0.5172 0.5172 0.3579 0.3579 0.1402 0.3344
0.3344 0.5056 0.5056 0.6104 0.6104 0.6290 0.6290 0.6226 0.6226 0.4182
0.4182 0.5408 0.5408 0.4900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5008.57243678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.31513693
PAW double counting = 1548127.64402237 -1547574.07600374
entropy T*S EENTRO = 0.03775332
eigenvalues EBANDS = -705.41538292
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 332.84478088 eV
energy without entropy = 332.80702756 energy(sigma->0) = 332.83219644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 135) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.1659751E-02 (-0.2444369E-03)
number of electron 136.0000035 magnetization 0.9151017
augmentation part -7.6710193 magnetization -0.0170693
Broyden mixing:
rms(total) = 0.11392E+01 rms(broyden)= 0.11392E+01
rms(prec ) = 0.11519E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7849
2.0562 2.0562 1.9598 1.9598 1.5888 1.4845 0.2866 0.9735 0.9735 1.1090
1.1090 0.7211 0.7211 1.2074 0.2748 0.2748 0.0528 0.0528 0.9887 0.9887
0.3469 0.3469 0.7277 0.7277 0.2252 0.7717 0.3325 0.4350 0.4350 0.6628
0.6628 0.4104 0.5922 0.5922 0.5123 0.5123 0.6358 0.5739 0.5739 0.4809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5008.57792551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.31693477
PAW double counting = 1547942.26835023 -1547388.70051674
entropy T*S EENTRO = 0.03782052
eigenvalues EBANDS = -705.40631864
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 332.84644063 eV
energy without entropy = 332.80862011 energy(sigma->0) = 332.83383379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 136) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.1943012E+01 (-0.3350717E+00)
number of electron 136.0000035 magnetization 0.7944957
augmentation part -7.6740384 magnetization 0.1155179
Broyden mixing:
rms(total) = 0.61407E+00 rms(broyden)= 0.61407E+00
rms(prec ) = 0.63970E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7878
2.1587 1.9568 1.9568 1.8461 1.5422 1.5422 0.8185 0.8185 0.2713 0.9656
0.9656 1.1402 1.1402 0.2841 0.2841 1.1810 0.0557 0.0557 0.9833 0.9833
0.3869 0.3869 0.7211 0.7211 0.8259 0.2231 0.2984 0.2984 0.7024 0.7024
0.6530 0.6530 0.5138 0.5138 0.4136 0.6197 0.5987 0.5987 0.5004 0.5004
0.5190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5007.91100708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.15122107
PAW double counting = 1531705.41474462 -1531151.86646593
entropy T*S EENTRO = 0.03819373
eigenvalues EBANDS = -705.27675700
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 334.78945282 eV
energy without entropy = 334.75125909 energy(sigma->0) = 334.77672158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 137) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.7164289E+00 (-0.8676566E-01)
number of electron 136.0000035 magnetization 0.7202171
augmentation part -7.6691392 magnetization 0.0996306
Broyden mixing:
rms(total) = 0.71628E+00 rms(broyden)= 0.71628E+00
rms(prec ) = 0.73659E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7886
1.9165 1.9165 1.8360 1.8360 1.6542 1.6004 1.4652 1.4652 0.7745 0.7745
0.2623 0.9950 0.9950 0.2654 0.2654 1.2094 0.0558 0.0558 0.9604 0.9604
0.3558 0.3558 0.5500 0.5500 0.2259 0.8633 0.7138 0.7138 0.3245 0.7079
0.6150 0.6150 0.4584 0.4584 0.4188 0.4285 0.6629 0.6094 0.6094 0.5995
0.5112 0.5112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5008.29347129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.66689884
PAW double counting = 1528183.59360162 -1527630.04907974
entropy T*S EENTRO = 0.03660293
eigenvalues EBANDS = -704.65683851
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 335.50588171 eV
energy without entropy = 335.46927878 energy(sigma->0) = 335.49368073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 138) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.1482406E+00 (-0.9699564E-02)
number of electron 136.0000035 magnetization 0.5770730
augmentation part -7.6666527 magnetization 0.0579313
Broyden mixing:
rms(total) = 0.70195E+00 rms(broyden)= 0.70195E+00
rms(prec ) = 0.72076E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7951
2.0357 2.0357 1.7392 1.7392 1.5330 1.5330 1.5969 1.5969 0.3603 0.8167
0.8167 1.0004 1.0004 0.2496 0.2496 1.2098 0.6844 0.6844 0.0701 0.0701
0.3949 0.3949 0.9197 0.9197 0.2104 0.3028 0.3028 0.6914 0.6914 0.8033
0.8033 0.6585 0.6585 0.5140 0.5140 0.4315 0.4627 0.5010 0.5010 0.6833
0.6289 0.5955 0.5858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5008.45611583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.57218232
PAW double counting = 1527879.78845405 -1527326.24508137
entropy T*S EENTRO = 0.03385339
eigenvalues EBANDS = -704.43677117
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 335.65412229 eV
energy without entropy = 335.62026891 energy(sigma->0) = 335.64283783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 139) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2650387E+00 (-0.1524198E-01)
number of electron 136.0000036 magnetization 0.4908344
augmentation part -7.6655497 magnetization 0.1334054
Broyden mixing:
rms(total) = 0.69638E+00 rms(broyden)= 0.69638E+00
rms(prec ) = 0.71579E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8046
1.9638 1.9638 1.9518 1.7458 1.7458 1.2121 1.2121 1.5485 1.4099 1.4099
0.3444 0.3444 0.1982 0.8650 0.8650 0.6487 0.6487 1.1884 0.0859 0.0859
0.0726 0.9964 0.9964 0.6433 0.6433 0.2226 0.2226 0.8150 0.8150 0.7512
0.7512 0.6401 0.6401 0.4575 0.4575 0.6516 0.6516 0.4250 0.4376 0.5104
0.5104 0.4982 0.5779 0.5779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5008.64352973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.37219916
PAW double counting = 1526595.36468814 -1526041.81880300
entropy T*S EENTRO = 0.02870815
eigenvalues EBANDS = -704.18166892
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 335.91916104 eV
energy without entropy = 335.89045288 energy(sigma->0) = 335.90959165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 140) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.2283530E+00 (-0.1538236E-01)
number of electron 136.0000035 magnetization 0.4714846
augmentation part -7.6659095 magnetization 0.3029098
Broyden mixing:
rms(total) = 0.72690E+00 rms(broyden)= 0.72690E+00
rms(prec ) = 0.75551E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8040
1.5392 1.5392 1.9663 1.9663 1.8846 1.8846 1.4655 1.3342 0.6726 0.6726
1.1428 1.1428 1.0979 1.0979 0.1313 0.1313 0.7652 0.7652 0.0575 0.0575
0.0808 0.9710 0.2778 0.2778 0.7912 0.7912 0.6757 0.6757 0.3468 0.4058
0.4058 0.5723 0.5723 0.6094 0.6094 0.6142 0.5831 0.5831 0.5109 0.4911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5008.62640385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.18439885
PAW double counting = 1526536.80859955 -1525983.26435316
entropy T*S EENTRO = 0.02152741
eigenvalues EBANDS = -704.14942265
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 336.14751401 eV
energy without entropy = 336.12598659 energy(sigma->0) = 336.14033820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 141) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.1377425E+00 (-0.4389859E-01)
number of electron 136.0000036 magnetization 0.5268003
augmentation part -7.6624072 magnetization 0.3008420
Broyden mixing:
rms(total) = 0.65902E+00 rms(broyden)= 0.65902E+00
rms(prec ) = 0.67588E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8106
1.6046 1.6046 1.8895 1.8895 1.9283 1.9283 1.4775 0.2698 1.3349 0.7384
0.7384 1.1049 1.1049 1.1377 1.1377 0.7882 0.7882 0.1502 0.1502 0.0662
0.0662 1.0157 0.2259 0.2259 0.6844 0.6844 0.7749 0.7749 0.3441 0.3973
0.3973 0.5398 0.5398 0.6753 0.6753 0.6004 0.6004 0.5081 0.5081 0.5814
0.5814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5009.14361949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.35377894
PAW double counting = 1527250.20987128 -1526696.66971233
entropy T*S EENTRO = 0.02743662
eigenvalues EBANDS = -703.60239119
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 336.00977149 eV
energy without entropy = 335.98233487 energy(sigma->0) = 336.00062595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 142) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.8612743E+00 (-0.1272080E+00)
number of electron 136.0000036 magnetization 0.5260932
augmentation part -7.6632471 magnetization 0.2420690
Broyden mixing:
rms(total) = 0.60042E+00 rms(broyden)= 0.60042E+00
rms(prec ) = 0.62001E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8212
1.7726 1.7726 1.9875 1.9875 1.8542 1.8542 1.5223 0.2687 1.1502 1.1502
1.3168 1.1978 1.1978 0.1285 0.1285 0.7013 0.7013 0.9879 0.9879 0.0667
0.0667 0.9914 0.1969 0.3038 0.3038 0.6306 0.6306 0.7806 0.7806 0.7665
0.3446 0.4262 0.4262 0.5424 0.5424 0.6086 0.6086 0.4860 0.5123 0.6044
0.6044 0.5968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5009.41842478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.96320848
PAW double counting = 1530123.27667749 -1529569.74381504
entropy T*S EENTRO = 0.02816223
eigenvalues EBANDS = -703.57285977
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 335.14849721 eV
energy without entropy = 335.12033498 energy(sigma->0) = 335.13910980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 143) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.7159974E-02 (-0.4790470E-02)
number of electron 136.0000036 magnetization 0.5259995
augmentation part -7.6651340 magnetization 0.2408922
Broyden mixing:
rms(total) = 0.58979E+00 rms(broyden)= 0.58979E+00
rms(prec ) = 0.60968E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8032
1.7716 1.7716 2.0190 2.0190 1.8410 1.8410 1.5297 1.1482 1.1482 0.2360
1.3377 1.1953 1.1953 0.1481 0.1481 0.7028 0.7028 0.0211 0.9912 0.9912
0.0536 0.0636 0.9959 0.2943 0.2943 0.2252 0.6271 0.6271 0.3319 0.4384
0.4384 0.7549 0.7549 0.7717 0.5372 0.5372 0.6088 0.6088 0.5031 0.5031
0.6070 0.6070 0.5947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 1987.45417786
-Hartree energ DENC = -5009.42473374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.95537862
PAW double counting = 1530114.66013462 -1529561.12735477
entropy T*S EENTRO = 0.02817355
eigenvalues EBANDS = -703.56714940
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 335.15565719 eV
energy without entropy = 335.12748364 energy(sigma->0) = 335.14626601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 144) ---------------------------------------
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| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
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| 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 = 7 1 8 |
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| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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