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 09:10:20
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 0.408 0.859 0.288- 30 1.59 27 1.71 2 1.84 19 1.85
2 0.406 0.774 0.219- 30 1.23 27 1.75 1 1.84 4 2.55
3 0.440 0.942 0.591- 19 2.22
4 0.726 0.745 0.182- 5 2.03 30 2.31 20 2.32 16 2.37 2 2.55
5 0.817 0.839 0.139- 16 0.55 4 2.03 30 2.53
6 0.150 0.205 0.074-
7 0.877 0.470 0.240-
8 0.118 0.453 0.629- 24 2.19 29 2.58
9 0.554 0.411 0.202- 12 1.46
10 0.644 0.047 0.871- 26 1.82 32 1.86 23 2.30 22 2.40
11 0.761 0.320 0.054-
12 0.425 0.395 0.297- 9 1.46
13 0.106 0.629 0.669- 31 0.60 17 1.64 14 2.57
14 0.127 0.722 0.503- 17 1.55 31 2.41 27 2.55 13 2.57
15 0.344 0.718 0.789- 17 2.65
16 0.880 0.849 0.157- 5 0.55 4 2.37
17 0.237 0.668 0.574- 31 1.51 14 1.55 13 1.64 15 2.65
18 0.758 0.607 0.170-
19 0.309 0.897 0.427- 1 1.85 27 2.20 3 2.22
20 0.716 0.712 0.977- 4 2.32
21 0.272 0.613 0.288-
22 0.762 0.942 0.948- 26 1.40 10 2.40
23 0.910 0.100 0.855- 32 2.21 10 2.30
24 0.204 0.503 0.460- 8 2.19
25 0.519 0.182 0.749- 28 1.19
26 0.718 0.962 0.828- 22 1.40 10 1.82
27 0.268 0.797 0.340- 1 1.71 2 1.75 19 2.20 30 2.53 14 2.55
28 0.580 0.235 0.782- 25 1.19
29 0.800 0.485 0.678- 8 2.58
30 0.494 0.820 0.174- 2 1.23 1 1.59 4 2.31 5 2.53 27 2.53
31 0.103 0.617 0.618- 13 0.60 17 1.51 14 2.41
32 0.672 0.128 0.958- 10 1.86 23 2.21
33 0.759 0.789 0.796-
34 0.953 0.167 0.722-
35 0.387 0.553 0.452-
-----------------------------------------------------------------------------
| |
| 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)
0.407903620 0.859258050 0.287644380
0.406446590 0.773728900 0.218545010
0.439944560 0.942189030 0.590770930
0.726403800 0.744973370 0.182457990
0.817321960 0.839258140 0.139489960
0.149525830 0.204728650 0.074413890
0.877126610 0.469997950 0.240030890
0.118301060 0.452511130 0.629397220
0.554222470 0.411007940 0.202021740
0.643958410 0.047166980 0.871133030
0.760856260 0.320194120 0.054019650
0.424774150 0.395105020 0.296830310
0.106071510 0.628641510 0.669406210
0.127414850 0.721788430 0.503126590
0.344262370 0.717603210 0.789083310
0.880025180 0.848596780 0.157393820
0.236722080 0.668279720 0.574118700
0.758056240 0.607194350 0.170075880
0.309061590 0.897340760 0.426805060
0.716285250 0.712197010 0.976784400
0.271984410 0.612634720 0.287726280
0.761908130 0.942391190 0.948333560
0.910204660 0.100086070 0.855346660
0.204034970 0.503131920 0.459818710
0.519393630 0.182039070 0.748611340
0.717758730 0.962351390 0.828428240
0.268435170 0.797455900 0.339857210
0.579744120 0.234767680 0.781565530
0.799928830 0.485374580 0.677891460
0.494463710 0.820255260 0.174431300
0.102945800 0.617262330 0.617600180
0.672240200 0.127778380 0.958419600
0.759119340 0.789056720 0.795723150
0.953058520 0.167090620 0.722339310
0.387280930 0.553239040 0.451839310
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)
0.40790362 0.85925805 0.28764438
0.40644659 0.77372890 0.21854501
0.43994456 0.94218903 0.59077093
0.72640380 0.74497337 0.18245799
0.81732196 0.83925814 0.13948996
0.14952583 0.20472865 0.07441389
0.87712661 0.46999795 0.24003089
0.11830106 0.45251113 0.62939722
0.55422247 0.41100794 0.20202174
0.64395841 0.04716698 0.87113303
0.76085626 0.32019412 0.05401965
0.42477415 0.39510502 0.29683031
0.10607151 0.62864151 0.66940621
0.12741485 0.72178843 0.50312659
0.34426237 0.71760321 0.78908331
0.88002518 0.84859678 0.15739382
0.23672208 0.66827972 0.57411870
0.75805624 0.60719435 0.17007588
0.30906159 0.89734076 0.42680506
0.71628525 0.71219701 0.97678440
0.27198441 0.61263472 0.28772628
0.76190813 0.94239119 0.94833356
0.91020466 0.10008607 0.85534666
0.20403497 0.50313192 0.45981871
0.51939363 0.18203907 0.74861134
0.71775873 0.96235139 0.82842824
0.26843517 0.79745590 0.33985721
0.57974412 0.23476768 0.78156553
0.79992883 0.48537458 0.67789146
0.49446371 0.82025526 0.17443130
0.10294580 0.61726233 0.61760018
0.67224020 0.12777838 0.95841960
0.75911934 0.78905672 0.79572315
0.95305852 0.16709062 0.72233931
0.38728093 0.55323904 0.45183931
position of ions in cartesian coordinates (Angst):
3.12580623 16.89567696 3.11727693
3.11464086 15.21390873 2.36842910
3.37133916 18.52635712 6.40233817
5.56650496 14.64848587 1.97734468
6.26321991 16.50241673 1.51168896
1.14583139 4.02559992 0.80644267
6.72150893 9.24161669 2.60127716
0.90655285 8.89777160 6.82094132
4.24706221 8.08169023 2.18936212
4.93471769 0.92744904 9.44069514
5.83051761 6.29600900 0.58542499
3.25508679 7.76898952 3.21682725
0.81283659 12.36104088 7.25452914
0.97639274 14.19259808 5.45251367
2.63811697 14.11030368 8.55150099
6.74372096 16.68604334 1.70571775
1.81402497 13.14045096 6.22187362
5.80906077 11.93932322 1.84315653
2.36836987 17.64450110 4.62539740
5.48896550 14.00400103 10.58566651
2.08424373 12.04629776 3.11816451
5.83857819 18.53033221 10.27733736
6.97498933 1.96800240 9.26961414
1.56354038 9.89313326 4.98317491
3.98016533 3.57945244 8.11289573
5.50025692 18.92281162 8.97789223
2.05704555 15.68045511 3.68312095
4.44263717 4.61626037 8.47002886
6.12993462 9.54396890 7.34648600
3.78912486 16.12876120 1.89035735
0.78888396 12.13729092 6.69309373
5.15144388 2.51251906 10.38664239
5.81720741 15.51530119 8.62345866
7.30338274 3.28551957 7.82817891
2.96777249 10.87839457 4.89670008
--------------------------------------------------------------------------------------------------------
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 186678. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3173. 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 1366
Maximum index for augmentation-charges 1055 (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 : 1408
total energy-change (2. order) : 0.1200157E+04 (-0.3914129E+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 = 503.99478177
-Hartree energ DENC = -3128.57172480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.79137888
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.03498373
eigenvalues EBANDS = -230.69614184
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1200.15694283 eV
energy without entropy = 1200.19192656 energy(sigma->0) = 1200.16860407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.7112749E+03 (-0.6858783E+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 = 503.99478177
-Hartree energ DENC = -3128.57172480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.79137888
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00117502
eigenvalues EBANDS = -942.00484394
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 488.88204943 eV
energy without entropy = 488.88322445 energy(sigma->0) = 488.88244111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2416
total energy-change (2. order) :-0.1465375E+03 (-0.1395442E+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 = 503.99478177
-Hartree energ DENC = -3128.57172480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.79137888
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00781912
eigenvalues EBANDS = -1088.53565259
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 342.34459669 eV
energy without entropy = 342.35241581 energy(sigma->0) = 342.34720306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.1518831E+02 (-0.1471085E+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 = 503.99478177
-Hartree energ DENC = -3128.57172480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.79137888
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.04065276
eigenvalues EBANDS = -1103.77243175
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 327.15628940 eV
energy without entropy = 327.11563664 energy(sigma->0) = 327.14273848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) :-0.7642170E+00 (-0.7573240E+00)
number of electron 136.0000051 magnetization 0.0917024
augmentation part -9.0064639 magnetization 0.0891643
Broyden mixing:
rms(total) = 0.10343E+03 rms(broyden)= 0.10343E+03
rms(prec ) = 0.10350E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3128.57172480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.79137888
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.04236866
eigenvalues EBANDS = -1104.53836466
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 326.39207239 eV
energy without entropy = 326.34970373 energy(sigma->0) = 326.37794950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2344
total energy-change (2. order) : 0.2431648E+02 (-0.8976137E+02)
number of electron 136.0000030 magnetization 0.0586655
augmentation part -8.6908743 magnetization 0.1568044
Broyden mixing:
rms(total) = 0.19574E+02 rms(broyden)= 0.19573E+02
rms(prec ) = 0.20263E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2117
1.2117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3494.49323436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.58817092
PAW double counting = 779630.13268630 -779076.70230270
entropy T*S EENTRO = 0.00715698
eigenvalues EBANDS = -718.73015392
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 350.70855083 eV
energy without entropy = 350.70139386 energy(sigma->0) = 350.70616518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2552
total energy-change (2. order) :-0.1105400E+03 (-0.2245760E+03)
number of electron 136.0000043 magnetization 0.0435245
augmentation part -7.3090176 magnetization 0.2711653
Broyden mixing:
rms(total) = 0.25858E+02 rms(broyden)= 0.25858E+02
rms(prec ) = 0.27166E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6656
1.2371 0.0941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3113.91604775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.77829676
PAW double counting = 1120639.30342834 -1120086.57085568
entropy T*S EENTRO = 0.01104450
eigenvalues EBANDS = -1204.96325683
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 240.16858530 eV
energy without entropy = 240.15754080 energy(sigma->0) = 240.16490380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.8712356E+02 (-0.6967429E+02)
number of electron 136.0000055 magnetization 0.0417152
augmentation part -7.4747910 magnetization 0.0067023
Broyden mixing:
rms(total) = 0.30948E+02 rms(broyden)= 0.30948E+02
rms(prec ) = 0.31399E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5196
1.2184 0.1833 0.1569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3201.85469122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.20251512
PAW double counting = 1279611.95066858 -1279059.37469674
entropy T*S EENTRO = -0.00774139
eigenvalues EBANDS = -1030.30144443
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 327.29214914 eV
energy without entropy = 327.29989054 energy(sigma->0) = 327.29472961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.1675002E+02 (-0.8348059E+01)
number of electron 136.0000058 magnetization 0.0088232
augmentation part -7.7382229 magnetization 0.0249915
Broyden mixing:
rms(total) = 0.29922E+02 rms(broyden)= 0.29922E+02
rms(prec ) = 0.30368E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6736
1.4807 0.4348 0.4925 0.2864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3193.11298439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.73879345
PAW double counting = 1230785.80459672 -1230232.93763040
entropy T*S EENTRO = -0.04435773
eigenvalues EBANDS = -1055.51127048
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 310.54212975 eV
energy without entropy = 310.58648748 energy(sigma->0) = 310.55691566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.6303880E+02 (-0.8484090E+01)
number of electron 136.0000058 magnetization 0.0010865
augmentation part -7.6461471 magnetization -0.0246696
Broyden mixing:
rms(total) = 0.18852E+02 rms(broyden)= 0.18852E+02
rms(prec ) = 0.18991E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5948
1.5174 0.4781 0.5038 0.2373 0.2373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3283.89914859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.91017493
PAW double counting = 1362488.22768141 -1361936.48213031
entropy T*S EENTRO = 0.03382920
eigenvalues EBANDS = -902.47169920
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.58092705 eV
energy without entropy = 373.54709784 energy(sigma->0) = 373.56965065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.8510185E+01 (-0.2768254E+01)
number of electron 136.0000057 magnetization -0.0168507
augmentation part -7.7335574 magnetization -0.0646172
Broyden mixing:
rms(total) = 0.16796E+02 rms(broyden)= 0.16796E+02
rms(prec ) = 0.16911E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7446
1.4996 0.5964 0.7428 0.7428 0.5522 0.3335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3300.30107701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.13077823
PAW double counting = 1383653.30193635 -1383101.77774460
entropy T*S EENTRO = 0.04690129
eigenvalues EBANDS = -878.13069551
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 382.09111176 eV
energy without entropy = 382.04421047 energy(sigma->0) = 382.07547800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.1187136E+02 (-0.5665400E+01)
number of electron 136.0000053 magnetization -0.0515772
augmentation part -7.8932144 magnetization -0.0702434
Broyden mixing:
rms(total) = 0.19707E+02 rms(broyden)= 0.19707E+02
rms(prec ) = 0.19825E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7921
0.6367 1.5721 1.0151 1.0151 0.5189 0.3933 0.3933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3345.33257861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.80941518
PAW double counting = 1375596.71757998 -1375045.72293263
entropy T*S EENTRO = 0.00117342
eigenvalues EBANDS = -822.97392417
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 393.96247226 eV
energy without entropy = 393.96129884 energy(sigma->0) = 393.96208112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.5456162E+01 (-0.3848845E+01)
number of electron 136.0000051 magnetization -0.0487841
augmentation part -8.0257084 magnetization -0.0948913
Broyden mixing:
rms(total) = 0.26131E+02 rms(broyden)= 0.26131E+02
rms(prec ) = 0.26261E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6937
0.6272 1.4999 0.9948 0.9948 0.5155 0.4235 0.3769 0.1165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3353.67151576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.01527805
PAW double counting = 1380163.44315354 -1379612.80102783
entropy T*S EENTRO = 0.01197892
eigenvalues EBANDS = -810.63124602
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 399.41863427 eV
energy without entropy = 399.40665535 energy(sigma->0) = 399.41464130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.8394432E+00 (-0.5733081E+00)
number of electron 136.0000049 magnetization -0.0282102
augmentation part -8.1414600 magnetization -0.0743078
Broyden mixing:
rms(total) = 0.25640E+02 rms(broyden)= 0.25640E+02
rms(prec ) = 0.25776E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6565
1.5911 0.9177 0.9177 0.5178 0.5178 0.4994 0.4412 0.3714 0.1343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3352.12868991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.08466433
PAW double counting = 1379418.11159316 -1378867.45414912
entropy T*S EENTRO = 0.01008965
eigenvalues EBANDS = -812.95755787
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 398.57919105 eV
energy without entropy = 398.56910140 energy(sigma->0) = 398.57582783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.4237553E+01 (-0.6324986E+00)
number of electron 136.0000051 magnetization -0.0230918
augmentation part -8.0363269 magnetization -0.0440509
Broyden mixing:
rms(total) = 0.21386E+02 rms(broyden)= 0.21386E+02
rms(prec ) = 0.21482E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6178
1.6005 0.9239 0.9239 0.5799 0.5799 0.5199 0.3939 0.3939 0.1311 0.1311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3351.51465347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.62431722
PAW double counting = 1418675.73671325 -1418125.07256581
entropy T*S EENTRO = 0.01934004
eigenvalues EBANDS = -808.81034172
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 402.81674453 eV
energy without entropy = 402.79740449 energy(sigma->0) = 402.81029785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.1027661E+01 (-0.2054141E+00)
number of electron 136.0000052 magnetization 0.0215867
augmentation part -8.0105014 magnetization 0.0188065
Broyden mixing:
rms(total) = 0.19168E+02 rms(broyden)= 0.19168E+02
rms(prec ) = 0.19270E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7308
1.3669 0.7203 1.3772 1.1051 1.1051 0.4108 0.4108 0.4690 0.4690 0.3522
0.2521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3355.91189999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.49139628
PAW double counting = 1432893.81423873 -1432343.17521177
entropy T*S EENTRO = -0.00275035
eigenvalues EBANDS = -803.47114471
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 403.84440509 eV
energy without entropy = 403.84715544 energy(sigma->0) = 403.84532187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.1113234E+02 (-0.2655501E+01)
number of electron 136.0000046 magnetization 0.0444378
augmentation part -8.1878954 magnetization 0.0907553
Broyden mixing:
rms(total) = 0.11175E+02 rms(broyden)= 0.11174E+02
rms(prec ) = 0.11203E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7242
1.7000 0.7121 1.3016 1.1399 1.1399 0.5868 0.4448 0.4448 0.3797 0.3797
0.2308 0.2308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3390.47655255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.25017689
PAW double counting = 1526828.99887874 -1526278.56966829
entropy T*S EENTRO = 0.01731042
eigenvalues EBANDS = -758.82561630
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 414.97674460 eV
energy without entropy = 414.95943417 energy(sigma->0) = 414.97097446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.1046661E+01 (-0.1332041E+01)
number of electron 136.0000045 magnetization 0.0687964
augmentation part -8.3197560 magnetization 0.1260959
Broyden mixing:
rms(total) = 0.59873E+01 rms(broyden)= 0.59873E+01
rms(prec ) = 0.60209E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7101
1.8879 0.7101 1.1775 1.0827 1.0827 0.5020 0.5020 0.5684 0.4822 0.3564
0.3174 0.3174 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3396.71311289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.88314836
PAW double counting = 1612926.46438320 -1612376.18597183
entropy T*S EENTRO = 0.01966546
eigenvalues EBANDS = -753.85430152
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 413.93008353 eV
energy without entropy = 413.91041807 energy(sigma->0) = 413.92352838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2288
total energy-change (2. order) :-0.1893389E+01 (-0.4730139E+00)
number of electron 136.0000048 magnetization 0.0678245
augmentation part -8.1765925 magnetization 0.2668371
Broyden mixing:
rms(total) = 0.76850E+01 rms(broyden)= 0.76850E+01
rms(prec ) = 0.77379E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6680
1.9221 0.7099 1.1153 1.1153 1.1072 0.5073 0.5073 0.5554 0.4885 0.3249
0.3249 0.3570 0.2454 0.0720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3399.62497076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.86321647
PAW double counting = 1690111.17783982 -1689561.12938842
entropy T*S EENTRO = -0.01091173
eigenvalues EBANDS = -752.59522741
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 412.03669450 eV
energy without entropy = 412.04760623 energy(sigma->0) = 412.04033174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.1181474E-01 (-0.8643415E-01)
number of electron 136.0000048 magnetization 0.0638994
augmentation part -8.1528104 magnetization 0.2718814
Broyden mixing:
rms(total) = 0.78398E+01 rms(broyden)= 0.78398E+01
rms(prec ) = 0.78942E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6257
1.9112 0.7100 1.1116 1.1116 1.1173 0.5059 0.5059 0.5606 0.4785 0.3235
0.3235 0.3592 0.2453 0.0917 0.0295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3399.19515517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.88476846
PAW double counting = 1685264.24518277 -1684714.18828146
entropy T*S EENTRO = -0.00788830
eigenvalues EBANDS = -753.02677909
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 412.02487976 eV
energy without entropy = 412.03276806 energy(sigma->0) = 412.02750919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.4273932E+00 (-0.1378277E-01)
number of electron 136.0000048 magnetization 0.0672932
augmentation part -8.1581838 magnetization 0.2786108
Broyden mixing:
rms(total) = 0.73887E+01 rms(broyden)= 0.73887E+01
rms(prec ) = 0.74398E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6126
1.9652 0.7095 1.1796 1.0738 1.0738 0.5824 0.4855 0.4855 0.4640 0.3636
0.3117 0.3117 0.2462 0.2076 0.2076 0.1336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3398.03916242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.93332641
PAW double counting = 1664813.48112319 -1664263.40041736
entropy T*S EENTRO = -0.00662449
eigenvalues EBANDS = -753.73188905
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 412.45227292 eV
energy without entropy = 412.45889741 energy(sigma->0) = 412.45448109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.3011002E+00 (-0.4281647E-02)
number of electron 136.0000048 magnetization 0.0829623
augmentation part -8.1568387 magnetization 0.2459979
Broyden mixing:
rms(total) = 0.77247E+01 rms(broyden)= 0.77247E+01
rms(prec ) = 0.77747E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5820
1.9706 0.7095 1.1777 1.0746 1.0746 0.4855 0.4855 0.5821 0.4652 0.3630
0.3132 0.3132 0.2459 0.2271 0.2271 0.1238 0.0547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3398.73854299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.89775637
PAW double counting = 1679513.09501695 -1678963.02582891
entropy T*S EENTRO = -0.00934257
eigenvalues EBANDS = -753.35494287
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 412.15117271 eV
energy without entropy = 412.16051528 energy(sigma->0) = 412.15428690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.6397629E+00 (-0.2316460E-01)
number of electron 136.0000048 magnetization 0.0408610
augmentation part -8.1544856 magnetization -0.0721946
Broyden mixing:
rms(total) = 0.85552E+01 rms(broyden)= 0.85552E+01
rms(prec ) = 0.86044E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6003
1.9595 0.7100 1.1752 1.0709 1.0709 0.4218 0.5890 0.4190 0.4190 0.4541
0.4541 0.4636 0.3621 0.3248 0.3248 0.2423 0.1723 0.1723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3399.98796602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.83775803
PAW double counting = 1705607.12856748 -1705057.06818409
entropy T*S EENTRO = -0.00636921
eigenvalues EBANDS = -752.79944980
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 411.51140980 eV
energy without entropy = 411.51777901 energy(sigma->0) = 411.51353287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) : 0.2659911E+00 (-0.7513631E-01)
number of electron 136.0000048 magnetization 0.0123499
augmentation part -8.1512232 magnetization 0.7942021
Broyden mixing:
rms(total) = 0.82834E+01 rms(broyden)= 0.82834E+01
rms(prec ) = 0.83314E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5741
1.9454 0.7102 1.1672 1.0741 1.0741 0.4234 0.5904 0.4514 0.4514 0.4296
0.4296 0.4615 0.3626 0.3259 0.3259 0.2413 0.1777 0.1777 0.0887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3399.69263353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.83810547
PAW double counting = 1694582.04612252 -1694032.00520242
entropy T*S EENTRO = 0.00576990
eigenvalues EBANDS = -752.82111952
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 411.77740095 eV
energy without entropy = 411.77163105 energy(sigma->0) = 411.77547765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.5296042E+00 (-0.2968961E-01)
number of electron 136.0000048 magnetization 0.1609195
augmentation part -8.1525774 magnetization 1.1943028
Broyden mixing:
rms(total) = 0.87987E+01 rms(broyden)= 0.87987E+01
rms(prec ) = 0.88481E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6342
1.2997 1.2997 1.1316 1.1316 0.7007 0.9901 0.6283 0.7154 0.7154 0.6371
0.4930 0.4930 0.4549 0.3682 0.3682 0.3516 0.2867 0.2295 0.1946 0.1946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3400.28101871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.79762395
PAW double counting = 1711058.22210343 -1710508.17973543
entropy T*S EENTRO = 0.01083021
eigenvalues EBANDS = -752.80932829
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 411.24779673 eV
energy without entropy = 411.23696651 energy(sigma->0) = 411.24418666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.1879726E+01 (-0.3153576E+00)
number of electron 136.0000048 magnetization 0.5059187
augmentation part -8.1345161 magnetization -0.0954899
Broyden mixing:
rms(total) = 0.60551E+01 rms(broyden)= 0.60551E+01
rms(prec ) = 0.61148E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7164
1.9155 1.9155 0.7076 1.2191 1.2191 1.0122 1.0122 1.0004 0.5202 0.5406
0.5406 0.5035 0.4763 0.4763 0.3746 0.3746 0.3431 0.2738 0.2317 0.1939
0.1939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3394.18341193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.09412244
PAW double counting = 1595196.43616998 -1594646.38978202
entropy T*S EENTRO = 0.02098127
eigenvalues EBANDS = -756.74488207
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 413.12752226 eV
energy without entropy = 413.10654099 energy(sigma->0) = 413.12052850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.2833610E+01 (-0.3075626E+01)
number of electron 136.0000050 magnetization 0.9018480
augmentation part -8.0668047 magnetization -0.6228590
Broyden mixing:
rms(total) = 0.11908E+02 rms(broyden)= 0.11908E+02
rms(prec ) = 0.11953E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7250
2.1184 2.1184 1.3669 1.3669 0.7078 1.0149 1.0149 0.5171 0.8212 0.5670
0.5670 0.5244 0.4230 0.4230 0.3743 0.3743 0.3668 0.3668 0.2967 0.2317
0.1937 0.1937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3393.01659989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.39005683
PAW double counting = 1366365.18288345 -1365815.34906198
entropy T*S EENTRO = -0.01061064
eigenvalues EBANDS = -756.53799105
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 415.96113252 eV
energy without entropy = 415.97174316 energy(sigma->0) = 415.96466940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) : 0.6210050E+01 (-0.1416989E+01)
number of electron 136.0000050 magnetization 0.7233727
augmentation part -8.0285573 magnetization -1.0850849
Broyden mixing:
rms(total) = 0.16859E+02 rms(broyden)= 0.16859E+02
rms(prec ) = 0.16889E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7019
1.9494 1.9494 1.3684 1.3684 0.7075 1.0100 1.0100 0.5166 0.4078 0.7515
0.5766 0.5766 0.5909 0.4630 0.4630 0.3799 0.3799 0.4218 0.3466 0.2872
0.2317 0.1938 0.1938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3399.42899299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.80704363
PAW double counting = 1244519.32568291 -1243969.59262158
entropy T*S EENTRO = -0.01423035
eigenvalues EBANDS = -749.39418098
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 422.17118284 eV
energy without entropy = 422.18541320 energy(sigma->0) = 422.17592629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.2665930E+01 (-0.2556810E+00)
number of electron 136.0000050 magnetization 0.5366215
augmentation part -8.0414442 magnetization -1.0683067
Broyden mixing:
rms(total) = 0.14661E+02 rms(broyden)= 0.14661E+02
rms(prec ) = 0.14686E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6841
1.6431 1.6431 1.0888 1.4086 1.4086 0.7085 1.0085 1.0085 0.5160 0.7533
0.5679 0.5679 0.5875 0.4512 0.4512 0.4395 0.3836 0.3836 0.3466 0.2862
0.2317 0.1938 0.1938 0.1459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3400.04076594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.48299245
PAW double counting = 1299081.05888557 -1298531.31975326
entropy T*S EENTRO = -0.01474382
eigenvalues EBANDS = -748.77794677
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 419.50525279 eV
energy without entropy = 419.51999661 energy(sigma->0) = 419.51016739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.2038763E+01 (-0.2897226E+00)
number of electron 136.0000049 magnetization 0.0732801
augmentation part -8.0856530 magnetization -1.0554928
Broyden mixing:
rms(total) = 0.10869E+02 rms(broyden)= 0.10869E+02
rms(prec ) = 0.10893E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7356
1.9717 1.6956 1.6956 1.4907 1.4907 0.7081 1.0861 1.0861 0.5180 0.8259
0.5771 0.5771 0.6309 0.4114 0.4114 0.4314 0.4314 0.3712 0.3712 0.3515
0.3515 0.2854 0.2316 0.1938 0.1938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3401.80949209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.39474826
PAW double counting = 1385529.10507249 -1384979.40958451
entropy T*S EENTRO = -0.02583402
eigenvalues EBANDS = -747.08149335
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 417.46648972 eV
energy without entropy = 417.49232374 energy(sigma->0) = 417.47510106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.6531080E+00 (-0.2952878E+00)
number of electron 136.0000048 magnetization -0.7501838
augmentation part -8.1580398 magnetization -0.6736222
Broyden mixing:
rms(total) = 0.92981E+01 rms(broyden)= 0.92981E+01
rms(prec ) = 0.93303E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7547
2.3691 1.7560 1.7560 1.5421 1.5421 0.7081 1.1186 1.1186 0.5182 0.7789
0.7789 0.5526 0.5526 0.4981 0.4981 0.3918 0.3918 0.4171 0.3830 0.3830
0.3530 0.3148 0.2806 0.2316 0.1938 0.1938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3402.63732445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.91524182
PAW double counting = 1473783.10446473 -1473233.74534670
entropy T*S EENTRO = -0.00484622
eigenvalues EBANDS = -746.07089330
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 416.81338170 eV
energy without entropy = 416.81822792 energy(sigma->0) = 416.81499711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1150894E+01 (-0.1259052E+01)
number of electron 136.0000047 magnetization -1.1244164
augmentation part -8.1936040 magnetization 0.1125038
Broyden mixing:
rms(total) = 0.63762E+01 rms(broyden)= 0.63762E+01
rms(prec ) = 0.64065E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7626
2.4994 1.8179 1.8179 1.6674 1.6674 0.7081 1.0571 1.0571 0.5183 0.8179
0.8179 0.6267 0.6267 0.4845 0.4845 0.3974 0.3974 0.4341 0.4341 0.3586
0.3586 0.3338 0.3121 0.2750 0.2316 0.1938 0.1938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3404.53849089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.70364775
PAW double counting = 1696422.51198129 -1695873.36891025
entropy T*S EENTRO = -0.00772292
eigenvalues EBANDS = -744.31329087
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 415.66248808 eV
energy without entropy = 415.67021100 energy(sigma->0) = 415.66506238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.2400498E+00 (-0.7675825E+00)
number of electron 136.0000047 magnetization -1.1174601
augmentation part -8.2101100 magnetization 1.8708975
Broyden mixing:
rms(total) = 0.61911E+01 rms(broyden)= 0.61910E+01
rms(prec ) = 0.62235E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7381
2.4785 1.8355 1.8355 1.6172 1.5110 0.7081 1.0475 1.0475 0.5183 0.8804
0.8804 0.6331 0.6331 0.4154 0.4154 0.4545 0.4545 0.4406 0.4406 0.3642
0.3642 0.3394 0.2883 0.1938 0.1938 0.2318 0.2227 0.2227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3401.57461362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.66449769
PAW double counting = 1721297.05258108 -1720747.95101323
entropy T*S EENTRO = 0.01141806
eigenvalues EBANDS = -747.53400585
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 415.42243823 eV
energy without entropy = 415.41102017 energy(sigma->0) = 415.41863221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.3564232E-01 (-0.3458042E-01)
number of electron 136.0000047 magnetization -1.1691916
augmentation part -8.2108138 magnetization 1.7908039
Broyden mixing:
rms(total) = 0.60167E+01 rms(broyden)= 0.60167E+01
rms(prec ) = 0.60503E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7137
2.4812 1.8345 1.8345 1.6513 1.4725 1.0486 1.0486 0.7081 0.8825 0.8825
0.5183 0.6326 0.6326 0.4535 0.4535 0.4192 0.4192 0.4406 0.4406 0.3641
0.3641 0.3394 0.2882 0.2318 0.1938 0.1938 0.2270 0.2270 0.0149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3401.09991587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.72204982
PAW double counting = 1704733.94881965 -1704184.83631714
entropy T*S EENTRO = 0.01349472
eigenvalues EBANDS = -747.92852046
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 415.45808055 eV
energy without entropy = 415.44458583 energy(sigma->0) = 415.45358231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.3650334E-01 (-0.7974534E-02)
number of electron 136.0000047 magnetization -1.1514099
augmentation part -8.2156313 magnetization 1.8626780
Broyden mixing:
rms(total) = 0.62578E+01 rms(broyden)= 0.62578E+01
rms(prec ) = 0.62897E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7153
2.4645 1.8498 1.8498 1.6545 1.6545 0.7081 1.0522 1.0522 0.5182 0.8179
0.8179 0.6442 0.6442 0.3286 0.3286 0.4646 0.4646 0.3857 0.3857 0.4449
0.4449 0.3632 0.3632 0.3397 0.1938 0.1938 0.2883 0.2317 0.2546 0.2546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3401.30789171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.67212546
PAW double counting = 1729178.20182390 -1728629.10086810
entropy T*S EENTRO = 0.01211790
eigenvalues EBANDS = -747.79404879
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 415.42157721 eV
energy without entropy = 415.40945931 energy(sigma->0) = 415.41753791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.4527595E-01 (-0.3579892E-02)
number of electron 136.0000047 magnetization -1.1658456
augmentation part -8.2155259 magnetization 1.8282159
Broyden mixing:
rms(total) = 0.60681E+01 rms(broyden)= 0.60681E+01
rms(prec ) = 0.61011E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7176
2.4663 1.8293 1.8293 1.6632 1.6632 1.0523 1.0523 0.7081 0.8228 0.8228
0.5258 0.5170 0.6368 0.6368 0.4773 0.4773 0.4762 0.4762 0.4437 0.4437
0.3617 0.3617 0.3508 0.3508 0.3392 0.1938 0.1938 0.2316 0.2876 0.2776
0.2776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3401.16316139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.67441908
PAW double counting = 1711352.34823423 -1710803.24219564
entropy T*S EENTRO = 0.01397282
eigenvalues EBANDS = -747.89814725
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 415.46685316 eV
energy without entropy = 415.45288034 energy(sigma->0) = 415.46219555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.1249266E-01 (-0.6593424E-02)
number of electron 136.0000047 magnetization -1.2489942
augmentation part -8.2088635 magnetization 1.7286904
Broyden mixing:
rms(total) = 0.59608E+01 rms(broyden)= 0.59608E+01
rms(prec ) = 0.59948E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7240
2.4236 1.8176 1.8176 1.6775 1.6775 0.8870 0.7081 1.0503 1.0503 0.5182
0.8176 0.8176 0.5658 0.5658 0.6453 0.6453 0.4887 0.4887 0.3992 0.3992
0.4431 0.4431 0.3614 0.3614 0.3404 0.1938 0.1938 0.2892 0.2892 0.2316
0.2908 0.2695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3400.79808846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.65517821
PAW double counting = 1700903.08507945 -1700353.97245991
entropy T*S EENTRO = 0.01519548
eigenvalues EBANDS = -748.27777200
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 415.47934582 eV
energy without entropy = 415.46415034 energy(sigma->0) = 415.47428066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) : 0.2768285E+00 (-0.1153580E+00)
number of electron 136.0000047 magnetization -1.8922772
augmentation part -8.2155800 magnetization 1.1624237
Broyden mixing:
rms(total) = 0.59560E+01 rms(broyden)= 0.59560E+01
rms(prec ) = 0.59892E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7510
2.5583 1.9169 1.9169 1.6374 1.6374 0.9444 0.9444 0.7081 1.0533 1.0533
0.5182 0.8502 0.8502 0.6564 0.6564 0.6304 0.6304 0.5033 0.5033 0.4032
0.4032 0.4381 0.4381 0.3489 0.3489 0.3479 0.3479 0.3431 0.1938 0.1938
0.2944 0.2794 0.2316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3401.29594372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.47625378
PAW double counting = 1715094.71802845 -1714545.60324147
entropy T*S EENTRO = 0.01472853
eigenvalues EBANDS = -747.68371321
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 415.75617428 eV
energy without entropy = 415.74144575 energy(sigma->0) = 415.75126477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.8987601E+01 (-0.2691096E+01)
number of electron 136.0000047 magnetization -2.4265363
augmentation part -8.2318441 magnetization 1.4612049
Broyden mixing:
rms(total) = 0.52878E+01 rms(broyden)= 0.52878E+01
rms(prec ) = 0.53171E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7743
2.6271 2.0493 2.0493 1.8230 1.8230 1.1381 1.1381 0.7081 1.0098 1.0098
0.5182 0.7603 0.7603 0.7446 0.7446 0.6738 0.6738 0.5223 0.5223 0.4188
0.4188 0.4628 0.4628 0.3754 0.3754 0.3283 0.3283 0.1938 0.1938 0.2316
0.3338 0.3338 0.2816 0.2925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3402.67115208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.04023134
PAW double counting = 1777816.19060660 -1777267.04986904
entropy T*S EENTRO = 0.01853415
eigenvalues EBANDS = -743.78668244
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 424.74377531 eV
energy without entropy = 424.72524116 energy(sigma->0) = 424.73759726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.3344441E+01 (-0.4687433E+00)
number of electron 136.0000046 magnetization -2.4473582
augmentation part -8.3006002 magnetization 1.9575652
Broyden mixing:
rms(total) = 0.34948E+01 rms(broyden)= 0.34948E+01
rms(prec ) = 0.35388E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7665
2.6587 2.0097 2.0097 1.8506 1.8506 1.1185 1.1185 0.7081 1.0345 1.0345
0.8165 0.8165 0.5182 0.6734 0.6734 0.7110 0.7110 0.5379 0.5379 0.4320
0.4320 0.4622 0.4622 0.3753 0.3753 0.3386 0.3386 0.3419 0.3419 0.3437
0.1938 0.1938 0.2316 0.2944 0.2803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3401.99261999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.52865077
PAW double counting = 1753114.84018951 -1752565.68348226
entropy T*S EENTRO = 0.02175339
eigenvalues EBANDS = -743.65154347
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 428.08821588 eV
energy without entropy = 428.06646249 energy(sigma->0) = 428.08096475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.4580652E+01 (-0.2093630E+00)
number of electron 136.0000045 magnetization -2.4251297
augmentation part -8.3106984 magnetization 1.7916350
Broyden mixing:
rms(total) = 0.45279E+01 rms(broyden)= 0.45279E+01
rms(prec ) = 0.45590E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7648
2.7034 1.9647 1.9647 1.8097 1.8097 1.1491 1.1491 0.7081 1.0719 1.0719
0.9246 0.9246 0.5182 0.7628 0.7628 0.6063 0.6063 0.5076 0.5076 0.5083
0.5083 0.4074 0.4074 0.4423 0.4423 0.3797 0.3797 0.3364 0.3364 0.1938
0.1938 0.2316 0.3336 0.3336 0.2813 0.2951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3402.42770996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.72833467
PAW double counting = 1817081.80696133 -1816532.67198194
entropy T*S EENTRO = 0.00006046
eigenvalues EBANDS = -743.55400116
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 423.50756352 eV
energy without entropy = 423.50750307 energy(sigma->0) = 423.50754337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.5896020E+01 (-0.2283311E+01)
number of electron 136.0000044 magnetization -2.4082809
augmentation part -8.4527533 magnetization 1.0002375
Broyden mixing:
rms(total) = 0.86501E+01 rms(broyden)= 0.86500E+01
rms(prec ) = 0.86782E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7588
2.7393 1.9088 1.9088 1.7213 1.7213 1.1488 1.1488 0.7081 1.1414 1.1414
0.9815 0.9815 0.5182 0.7931 0.7931 0.6186 0.6186 0.5059 0.5059 0.5303
0.5303 0.4431 0.4431 0.4326 0.4326 0.3886 0.3886 0.3347 0.3347 0.3402
0.3383 0.3383 0.1938 0.1938 0.2316 0.2806 0.2949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3405.88882692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.28843537
PAW double counting = 1970969.54270316 -1970420.53615137
entropy T*S EENTRO = 0.00919811
eigenvalues EBANDS = -742.30951335
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 417.61154371 eV
energy without entropy = 417.60234561 energy(sigma->0) = 417.60847768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.1342826E+00 (-0.2622909E+00)
number of electron 136.0000043 magnetization -2.1838914
augmentation part -8.3959368 magnetization 1.1319072
Broyden mixing:
rms(total) = 0.10726E+02 rms(broyden)= 0.10726E+02
rms(prec ) = 0.10747E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7705
2.7560 1.8265 1.8265 1.8121 1.8121 1.3620 1.3620 0.7081 0.9475 0.9475
1.1267 1.1267 0.5182 0.6316 0.6316 0.6852 0.6852 0.7104 0.7104 0.5402
0.5402 0.4952 0.4952 0.4684 0.4684 0.3920 0.3920 0.3889 0.3889 0.3360
0.3360 0.1938 0.1938 0.3442 0.2316 0.2811 0.2962 0.3109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3403.31086548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.15579146
PAW double counting = 2040496.35432968 -2039947.42418730
entropy T*S EENTRO = 0.00874669
eigenvalues EBANDS = -744.80897527
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 417.74582633 eV
energy without entropy = 417.73707964 energy(sigma->0) = 417.74291077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.2419120E+01 (-0.9764860E+00)
number of electron 136.0000043 magnetization -2.1049687
augmentation part -9.0513969 magnetization 1.2098698
Broyden mixing:
rms(total) = 0.10316E+02 rms(broyden)= 0.10316E+02
rms(prec ) = 0.10404E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7509
2.7560 1.8265 1.8265 1.8099 1.8099 1.3632 1.3632 0.7081 1.1277 1.1277
0.9474 0.9474 0.5182 0.6323 0.6323 0.6856 0.6856 0.7112 0.7112 0.5401
0.5401 0.4953 0.4953 0.4682 0.4682 0.3920 0.3920 0.3887 0.3887 0.3360
0.3360 0.3442 0.1938 0.1938 0.2316 0.3110 0.2962 0.2811 0.0029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3403.24530772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.25506770
PAW double counting = 2090007.17155016 -2089458.35711091
entropy T*S EENTRO = -0.02985849
eigenvalues EBANDS = -744.20182864
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 420.16494618 eV
energy without entropy = 420.19480466 energy(sigma->0) = 420.17489901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) : 0.7109529E-01 (-0.1046453E+00)
number of electron 136.0000043 magnetization -2.0171877
augmentation part -8.9275689 magnetization 1.1845917
Broyden mixing:
rms(total) = 0.10218E+02 rms(broyden)= 0.10218E+02
rms(prec ) = 0.10280E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7473
2.7671 1.8015 1.8015 1.9001 1.9001 1.4266 1.4266 0.7081 0.9471 0.9471
1.0969 1.0969 0.5182 0.6904 0.6904 0.6799 0.6799 0.6814 0.6814 0.5646
0.5646 0.4895 0.4895 0.4590 0.4590 0.3936 0.3936 0.3841 0.3841 0.3364
0.3364 0.3393 0.3393 0.1938 0.1938 0.2950 0.2810 0.2316 0.1621 0.1621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3402.88693289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.46701822
PAW double counting = 2099163.91322089 -2098615.10775414
entropy T*S EENTRO = -0.03040179
eigenvalues EBANDS = -744.26764185
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 420.23604146 eV
energy without entropy = 420.26644325 energy(sigma->0) = 420.24617539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1057924E+01 (-0.3397728E-01)
number of electron 136.0000043 magnetization -1.9120663
augmentation part -8.9355794 magnetization 1.2498029
Broyden mixing:
rms(total) = 0.10614E+02 rms(broyden)= 0.10614E+02
rms(prec ) = 0.10676E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7314
2.7669 1.8013 1.8013 1.9026 1.9026 1.4292 1.4292 0.7081 1.0960 1.0960
0.9482 0.9482 0.5182 0.6951 0.6951 0.6773 0.6773 0.6829 0.6829 0.5637
0.5637 0.4893 0.4893 0.4593 0.4593 0.3932 0.3932 0.3832 0.3832 0.3364
0.3364 0.3375 0.3375 0.2951 0.2810 0.2316 0.1938 0.1938 0.0464 0.1810
0.1810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3402.47614584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.30359169
PAW double counting = 2105663.54254436 -2105114.74297567
entropy T*S EENTRO = -0.02528649
eigenvalues EBANDS = -744.89899629
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 419.17811785 eV
energy without entropy = 419.20340434 energy(sigma->0) = 419.18654668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.8170616E+00 (-0.4104579E-01)
number of electron 136.0000042 magnetization -1.8018604
augmentation part -9.0073746 magnetization 1.1561498
Broyden mixing:
rms(total) = 0.10850E+02 rms(broyden)= 0.10850E+02
rms(prec ) = 0.10926E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7408
2.7661 1.8002 1.8002 1.8677 1.8677 1.4132 1.4132 0.7081 1.0914 1.0914
0.9337 0.9337 0.5182 0.6753 0.6753 0.7075 0.7075 0.5867 0.5867 0.6713
0.6713 0.5722 0.5722 0.4944 0.4944 0.4734 0.3946 0.3946 0.4063 0.4063
0.4108 0.4108 0.3360 0.3360 0.3471 0.1938 0.1938 0.2316 0.2817 0.2920
0.2871 0.0967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3403.04725736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.73108432
PAW double counting = 2109122.88665566 -2108574.12250832
entropy T*S EENTRO = -0.02163780
eigenvalues EBANDS = -744.68568112
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 418.36105621 eV
energy without entropy = 418.38269402 energy(sigma->0) = 418.36826881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.4421496E+00 (-0.8125389E-01)
number of electron 136.0000042 magnetization -1.8365736
augmentation part -8.8887766 magnetization 0.7900004
Broyden mixing:
rms(total) = 0.10834E+02 rms(broyden)= 0.10834E+02
rms(prec ) = 0.10890E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7372
2.7706 1.7939 1.7939 1.8833 1.8833 1.4349 1.4349 0.7081 0.9830 0.9830
1.0817 1.0817 0.5182 0.7788 0.7788 0.6936 0.6936 0.3396 0.6688 0.6688
0.5358 0.5358 0.5645 0.5645 0.4979 0.4979 0.5164 0.3941 0.3941 0.4108
0.4108 0.4036 0.4036 0.3359 0.3359 0.3463 0.1938 0.1938 0.2316 0.2814
0.2916 0.2916 0.0961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3402.79289259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.15616187
PAW double counting = 2100278.47358018 -2099729.74284410
entropy T*S EENTRO = -0.01515034
eigenvalues EBANDS = -744.93019417
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 417.91890657 eV
energy without entropy = 417.93405691 energy(sigma->0) = 417.92395669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.4419368E+00 (-0.1364566E-01)
number of electron 136.0000043 magnetization -1.7509474
augmentation part -8.9444063 magnetization 1.0738742
Broyden mixing:
rms(total) = 0.11294E+02 rms(broyden)= 0.11294E+02
rms(prec ) = 0.11358E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7207
2.7710 1.7935 1.7935 1.8848 1.8848 1.4346 1.4346 0.7081 0.9801 0.9801
1.0814 1.0814 0.5182 0.7714 0.7714 0.6907 0.6907 0.6691 0.6691 0.5266
0.5266 0.5629 0.5629 0.2056 0.1846 0.4982 0.4982 0.5200 0.3940 0.3940
0.4109 0.4109 0.4037 0.4037 0.3359 0.3359 0.1938 0.1938 0.3462 0.2316
0.2814 0.2919 0.2919 0.0961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3403.33091206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.24525204
PAW double counting = 2115095.44096514 -2114546.72557515
entropy T*S EENTRO = -0.01350500
eigenvalues EBANDS = -744.73132057
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 417.47696979 eV
energy without entropy = 417.49047479 energy(sigma->0) = 417.48147146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.4307634E+00 (-0.4707216E-01)
number of electron 136.0000042 magnetization 1.3402733
augmentation part -8.9120446 magnetization 4.2729796
Broyden mixing:
rms(total) = 0.11157E+02 rms(broyden)= 0.11157E+02
rms(prec ) = 0.11217E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7004
2.5525 2.0919 1.3818 1.3818 1.5774 1.5774 1.2644 1.0606 1.0606 0.9759
0.9759 0.5273 0.3540 0.7301 0.7301 0.6387 0.6387 0.2387 0.2387 0.6160
0.6160 0.5432 0.5432 0.0834 0.0834 0.5360 0.4225 0.4225 0.4835 0.4835
0.3125 0.3125 0.4052 0.4052 0.3480 0.3480 0.2360 0.2613 0.2613 0.2944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3403.31918719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.58797261
PAW double counting = 2103501.41199881 -2102952.72544707
entropy T*S EENTRO = -0.00391040
eigenvalues EBANDS = -744.81184463
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 417.04620638 eV
energy without entropy = 417.05011678 energy(sigma->0) = 417.04750985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) : 0.2423352E+02 (-0.1804624E+02)
number of electron 136.0000045 magnetization 1.5144463
augmentation part -8.2764422 magnetization 1.0465790
Broyden mixing:
rms(total) = 0.99681E+01 rms(broyden)= 0.99678E+01
rms(prec ) = 0.10004E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7162
2.6463 2.0804 1.4207 1.4207 1.5831 1.5831 1.2677 1.2677 1.2859 1.0538
1.0538 0.5170 0.4503 0.7377 0.7377 0.6743 0.6743 0.6427 0.6427 0.4057
0.4057 0.5493 0.5493 0.4995 0.4615 0.4615 0.4135 0.4135 0.0633 0.2994
0.2994 0.0991 0.1409 0.4055 0.4055 0.3584 0.3584 0.2005 0.2653 0.2854
0.2854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3395.20294303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -247.56469866
PAW double counting = 1458386.25699383 -1457837.92008774
entropy T*S EENTRO = 0.01974597
eigenvalues EBANDS = -748.39185748
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 441.27972234 eV
energy without entropy = 441.25997638 energy(sigma->0) = 441.27314036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.7761890E+02 (-0.5117264E+02)
number of electron 136.0000049 magnetization 1.7067262
augmentation part -8.4011193 magnetization 1.2189267
Broyden mixing:
rms(total) = 0.77425E+03 rms(broyden)= 0.77425E+03
rms(prec ) = 0.77425E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6991
2.6397 2.0804 1.4273 1.4273 1.5419 1.5419 1.2706 1.2706 1.3837 1.0515
1.0515 0.5167 0.4506 0.7333 0.7333 0.6836 0.6836 0.6378 0.6378 0.4028
0.4028 0.5474 0.5474 0.0001 0.5016 0.4584 0.4584 0.4090 0.4090 0.0644
0.0992 0.2951 0.2951 0.1484 0.4054 0.4054 0.3550 0.3550 0.1960 0.2644
0.2894 0.2894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3401.26341081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.18530856
PAW double counting = 1487394.36042986 -1486846.45619961
entropy T*S EENTRO = 0.03372800
eigenvalues EBANDS = -821.91098858
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.66081977 eV
energy without entropy = 363.62709177 energy(sigma->0) = 363.64957710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.8482530E+02 (-0.1093630E+03)
number of electron 136.0000048 magnetization 2.4752193
augmentation part -8.4380460 magnetization 1.3715055
Broyden mixing:
rms(total) = 0.12430E+02 rms(broyden)= 0.12427E+02
rms(prec ) = 0.12445E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6849
2.6511 2.0788 1.4306 1.4306 1.5457 1.5457 1.2839 1.2839 1.3796 1.0488
1.0488 0.5163 0.4549 0.7339 0.7339 0.6835 0.6835 0.6394 0.6394 0.4056
0.4056 0.5472 0.5472 0.0002 0.5022 0.4564 0.4564 0.4094 0.4094 0.0442
0.2921 0.2921 0.0706 0.1033 0.1282 0.4063 0.4063 0.3564 0.3564 0.1996
0.2659 0.2896 0.2896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3401.33616007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.89221646
PAW double counting = 1506951.12755446 -1506403.16803088
entropy T*S EENTRO = 0.03795738
eigenvalues EBANDS = -740.36555893
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 448.48611497 eV
energy without entropy = 448.44815759 energy(sigma->0) = 448.47346251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.5800721E+01 (-0.5548118E+01)
number of electron 136.0000036 magnetization 3.2228357
augmentation part -8.8497540 magnetization 2.4086241
Broyden mixing:
rms(total) = 0.10332E+02 rms(broyden)= 0.10332E+02
rms(prec ) = 0.10398E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6917
2.6580 2.0517 1.4815 1.4815 1.5488 1.5488 1.3751 1.3751 1.3665 1.0600
1.0600 0.5096 0.4792 0.6911 0.6911 0.7369 0.7369 0.4763 0.4763 0.6206
0.6206 0.5517 0.5517 0.0002 0.2893 0.2893 0.0593 0.4732 0.4732 0.0960
0.4858 0.3963 0.3963 0.2948 0.2948 0.1815 0.1815 0.4091 0.4091 0.3570
0.3570 0.2623 0.2890 0.2890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3407.12815168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -234.76652666
PAW double counting = 1550017.87841056 -1549469.22511582
entropy T*S EENTRO = 0.03731298
eigenvalues EBANDS = -736.59166303
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 454.28683583 eV
energy without entropy = 454.24952285 energy(sigma->0) = 454.27439817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) : 0.2403261E+03 (-0.8162641E+01)
number of electron 136.0000040 magnetization 3.5067953
augmentation part -8.7238576 magnetization 2.8471079
Broyden mixing:
rms(total) = 0.10061E+02 rms(broyden)= 0.10061E+02
rms(prec ) = 0.10105E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6601
2.6188 2.2928 2.0639 1.3718 1.3718 1.1903 1.1903 0.4777 0.4777 0.8126
0.8126 0.7358 0.7358 0.7684 0.7684 0.5241 0.5241 0.6029 0.6029 0.1089
0.5772 0.5772 0.3811 0.3811 0.0003 0.0619 0.4758 0.4170 0.4170 0.1051
0.2089 0.2089 0.4063 0.4063 0.3465 0.3465 0.2016 0.2582 0.2884 0.2884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3408.09997076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -226.06195633
PAW double counting = 1559653.45691050 -1558875.74624050
entropy T*S EENTRO = 0.04822404
eigenvalues EBANDS = -733.06657203
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 694.61296439 eV
energy without entropy = 694.56474035 energy(sigma->0) = 694.59688971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.2334854E+03 (-0.9118311E+00)
number of electron 136.0000039 magnetization 4.6695267
augmentation part -8.6952123 magnetization 3.3093545
Broyden mixing:
rms(total) = 0.10757E+02 rms(broyden)= 0.10757E+02
rms(prec ) = 0.10791E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6626
2.6089 2.2672 2.0649 1.3962 1.3962 1.1801 1.1801 0.4841 0.4841 0.7833
0.7833 0.7827 0.7827 0.7723 0.7723 0.4202 0.4202 0.6039 0.6039 0.5294
0.5294 0.5701 0.5701 0.0003 0.0624 0.3237 0.3237 0.4822 0.4174 0.4174
0.1031 0.2542 0.2542 0.1424 0.4069 0.4069 0.3745 0.3745 0.2543 0.2921
0.2921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3414.00481753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -225.68963012
PAW double counting = 1500014.77595846 -1499469.20448962
entropy T*S EENTRO = 0.04168841
eigenvalues EBANDS = -728.87367374
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 461.12760534 eV
energy without entropy = 461.08591693 energy(sigma->0) = 461.11370920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.1687675E+03 (-0.3645353E+01)
number of electron 136.0000041 magnetization 6.0527609
augmentation part -8.6385571 magnetization 4.9508459
Broyden mixing:
rms(total) = 0.11602E+02 rms(broyden)= 0.11602E+02
rms(prec ) = 0.11629E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6678
2.6148 2.2566 2.0315 1.3296 1.3296 1.0933 1.0933 0.9133 0.9133 0.7359
0.7359 0.4916 0.4916 0.7710 0.7710 0.7715 0.7715 0.5568 0.5568 0.5572
0.5572 0.5745 0.5745 0.0003 0.3665 0.3665 0.0611 0.0999 0.1199 0.3808
0.3808 0.4807 0.2635 0.2635 0.4033 0.4033 0.4250 0.4001 0.2432 0.3090
0.3090 0.2792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3413.86163374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -214.34822865
PAW double counting = 1480216.72062262 -1479516.46800334
entropy T*S EENTRO = 0.02987095
eigenvalues EBANDS = -726.26012338
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 629.89507393 eV
energy without entropy = 629.86520298 energy(sigma->0) = 629.88511695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.1361707E+03 (-0.7240010E+00)
number of electron 136.0000042 magnetization 7.1550319
augmentation part -8.6225218 magnetization 5.7806616
Broyden mixing:
rms(total) = 0.11018E+02 rms(broyden)= 0.11018E+02
rms(prec ) = 0.11038E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6675
2.5872 2.2669 2.0023 1.3030 1.3030 0.9895 0.9895 1.1538 1.1538 0.5151
0.4818 0.7617 0.7617 0.7772 0.7772 0.7974 0.7974 0.5633 0.5633 0.5749
0.5749 0.5768 0.5768 0.0003 0.3984 0.3984 0.0609 0.0996 0.1182 0.4843
0.3128 0.3128 0.4202 0.4202 0.2411 0.2411 0.4193 0.4193 0.2460 0.3267
0.3267 0.3043 0.3043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3413.61768668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -201.06611699
PAW double counting = 1479227.54957776 -1478676.99045254
entropy T*S EENTRO = 0.03480656
eigenvalues EBANDS = -726.26829381
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 493.72440376 eV
energy without entropy = 493.68959720 energy(sigma->0) = 493.71280157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.6366347E+01 (-0.2992656E+00)
number of electron 136.0000044 magnetization 6.1327029
augmentation part -8.5832204 magnetization 5.0372390
Broyden mixing:
rms(total) = 0.10579E+02 rms(broyden)= 0.10579E+02
rms(prec ) = 0.10598E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6580
2.5866 2.2752 2.0039 1.3030 1.3030 0.9927 0.9927 1.1523 1.1523 0.5420
0.4738 0.7666 0.7666 0.7697 0.7697 0.8045 0.8045 0.5575 0.5575 0.1171
0.5803 0.5803 0.5739 0.5739 0.0003 0.3884 0.3884 0.0589 0.3796 0.3796
0.4800 0.4224 0.4224 0.0995 0.1388 0.2452 0.2452 0.4186 0.4186 0.3325
0.3325 0.2487 0.2487 0.3054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3414.51473389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -191.30054068
PAW double counting = 1478398.89244577 -1477853.03940167
entropy T*S EENTRO = 0.03687412
eigenvalues EBANDS = -724.06646196
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 500.09075116 eV
energy without entropy = 500.05387703 energy(sigma->0) = 500.07845978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.2457430E+02 (-0.2180258E+00)
number of electron 136.0000044 magnetization 1.1830748
augmentation part -8.5891144 magnetization -0.2222212
Broyden mixing:
rms(total) = 0.10191E+02 rms(broyden)= 0.10191E+02
rms(prec ) = 0.10211E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6936
2.3957 2.2155 1.4003 1.8645 1.8645 0.9999 0.9999 1.0452 1.0452 0.8650
0.8650 0.4554 0.4554 0.9590 0.9590 0.7618 0.7618 0.5535 0.5535 0.1423
0.1423 0.4721 0.4721 0.0002 0.4977 0.4977 0.0827 0.2824 0.2824 0.3912
0.3912 0.2015 0.3649 0.3649 0.3937 0.3937 0.3773 0.3773 0.2998 0.2976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3412.80145465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -199.86779486
PAW double counting = 1484187.42609544 -1483607.18839820
entropy T*S EENTRO = 0.04303807
eigenvalues EBANDS = -727.02900315
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 524.66505212 eV
energy without entropy = 524.62201404 energy(sigma->0) = 524.65070609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.9766922E+02 (-0.3077272E+01)
number of electron 136.0000045 magnetization -0.0965784
augmentation part -8.5468682 magnetization -1.8191481
Broyden mixing:
rms(total) = 0.74983E+01 rms(broyden)= 0.74982E+01
rms(prec ) = 0.75543E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6992
2.4046 1.4746 2.2173 1.9560 1.9560 1.0274 1.0274 0.9795 0.9795 0.4906
0.4906 0.9886 0.9886 0.9181 0.9181 0.7735 0.7735 0.5610 0.5610 0.1398
0.1398 0.5041 0.5041 0.0002 0.5157 0.5157 0.0836 0.2830 0.2830 0.4067
0.4067 0.3605 0.3605 0.2031 0.4087 0.4087 0.3742 0.3415 0.3415 0.3004
0.3004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3407.99183013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.19378972
PAW double counting = 1699412.81569401 -1698864.98677255
entropy T*S EENTRO = 0.03768972
eigenvalues EBANDS = -736.76772991
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 426.99583088 eV
energy without entropy = 426.95814116 energy(sigma->0) = 426.98326764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.6396866E+01 (-0.4607764E+01)
number of electron 136.0000044 magnetization -0.9021439
augmentation part -8.6836103 magnetization -1.4590694
Broyden mixing:
rms(total) = 0.89140E+01 rms(broyden)= 0.89140E+01
rms(prec ) = 0.89713E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7084
1.5129 2.3313 2.2191 2.1492 2.1492 1.0719 1.0719 1.0478 1.0478 1.1192
1.1192 0.5063 0.5063 0.7070 0.7070 0.8069 0.8069 0.5711 0.5711 0.1417
0.1417 0.0002 0.5553 0.5553 0.0807 0.4506 0.4506 0.4870 0.4870 0.2746
0.2746 0.3761 0.3761 0.2104 0.3952 0.3952 0.4000 0.4000 0.3416 0.3416
0.2918 0.3014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3406.05972857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.46876217
PAW double counting = 1736034.01049828 -1735486.17974160
entropy T*S EENTRO = 0.03538708
eigenvalues EBANDS = -740.82125760
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 420.59896490 eV
energy without entropy = 420.56357781 energy(sigma->0) = 420.58716920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.1273399E+02 (-0.4927468E+01)
number of electron 136.0000043 magnetization -0.9115511
augmentation part -8.7171936 magnetization -0.1093979
Broyden mixing:
rms(total) = 0.78177E+01 rms(broyden)= 0.78176E+01
rms(prec ) = 0.78665E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7073
1.5093 2.4387 2.1474 2.1474 2.2041 1.0383 1.0383 1.0741 1.0741 1.1815
1.1815 0.5103 0.5103 0.6795 0.6795 0.7668 0.7668 0.5937 0.5937 0.1311
0.1311 0.5806 0.5806 0.0002 0.0860 0.4239 0.4239 0.4813 0.4813 0.4181
0.4181 0.3107 0.3107 0.1986 0.3971 0.3971 0.4149 0.4149 0.3855 0.3449
0.3449 0.2959 0.3060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3407.54368595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.90646900
PAW double counting = 1747444.15912690 -1746896.27453391
entropy T*S EENTRO = 0.02494923
eigenvalues EBANDS = -738.20900463
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 433.33295210 eV
energy without entropy = 433.30800288 energy(sigma->0) = 433.32463569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.1400050E+01 (-0.6218803E+00)
number of electron 136.0000043 magnetization -0.9157791
augmentation part -8.6732889 magnetization -0.5648229
Broyden mixing:
rms(total) = 0.61572E+01 rms(broyden)= 0.61571E+01
rms(prec ) = 0.62117E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7011
1.4637 2.4982 2.2043 2.1361 2.1361 1.1050 1.1050 1.0190 1.0190 1.1370
1.1370 0.5107 0.5107 0.6683 0.6683 0.7889 0.7889 0.5806 0.5806 0.6062
0.6062 0.1404 0.1404 0.0002 0.4558 0.4558 0.0844 0.4558 0.4558 0.4867
0.4867 0.2997 0.2997 0.1962 0.3514 0.3514 0.4099 0.4099 0.3488 0.3488
0.3915 0.3915 0.2960 0.3236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3405.90175002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.51042561
PAW double counting = 1733389.89242716 -1732842.01723926
entropy T*S EENTRO = -0.01829404
eigenvalues EBANDS = -739.79428517
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 434.73300252 eV
energy without entropy = 434.75129656 energy(sigma->0) = 434.73910053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.3166880E+01 (-0.2140869E+00)
number of electron 136.0000044 magnetization 0.8883666
augmentation part -8.6205196 magnetization 0.6052495
Broyden mixing:
rms(total) = 0.64454E+01 rms(broyden)= 0.64454E+01
rms(prec ) = 0.65000E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6890
2.4438 2.2098 2.0085 2.0085 1.2910 0.8946 0.8946 0.7042 0.7042 0.4184
0.9156 0.9156 1.0194 0.8429 0.8429 0.8198 0.5430 0.5430 0.1159 0.1159
0.4719 0.4719 0.0002 0.5115 0.5115 0.5315 0.5315 0.0903 0.1885 0.1885
0.3780 0.3780 0.5078 0.3021 0.3603 0.3603 0.3624 0.3624 0.3999 0.3999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3404.84346833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.79015066
PAW double counting = 1728840.37927757 -1728292.48023433
entropy T*S EENTRO = 0.00432312
eigenvalues EBANDS = -740.45243471
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 437.89988214 eV
energy without entropy = 437.89555902 energy(sigma->0) = 437.89844110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.1779848E+02 (-0.3009183E+01)
number of electron 136.0000044 magnetization 0.8326877
augmentation part -8.4205128 magnetization 0.4924988
Broyden mixing:
rms(total) = 0.54433E+01 rms(broyden)= 0.54432E+01
rms(prec ) = 0.54718E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6769
2.4389 2.2015 2.0224 2.0224 1.3354 0.9338 0.9338 0.4325 0.6119 0.6119
0.8644 0.8644 1.0597 0.8885 0.8885 0.5381 0.5381 0.1071 0.1071 0.0003
0.4876 0.4876 0.5273 0.5273 0.6451 0.5566 0.5566 0.0891 0.1934 0.1934
0.3619 0.3619 0.5131 0.2380 0.3561 0.3561 0.3159 0.3678 0.3678 0.4247
0.4247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3406.84612925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.60488706
PAW double counting = 1718916.14424382 -1718368.22516508
entropy T*S EENTRO = 0.03952599
eigenvalues EBANDS = -740.48875582
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 420.10140206 eV
energy without entropy = 420.06187608 energy(sigma->0) = 420.08822674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.6405637E-04 (-0.4064750E+00)
number of electron 136.0000045 magnetization 0.8173678
augmentation part -8.3988791 magnetization 0.6331393
Broyden mixing:
rms(total) = 0.48120E+01 rms(broyden)= 0.48119E+01
rms(prec ) = 0.48415E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6761
2.4484 2.2609 2.0085 2.0085 1.3470 0.9157 0.9157 0.9786 0.9786 0.4462
1.0837 0.6022 0.6022 0.9049 0.9049 0.5184 0.5184 0.7013 0.5849 0.5849
0.1042 0.1042 0.5502 0.5502 0.0003 0.4685 0.4685 0.3515 0.3515 0.1013
0.1867 0.1867 0.5072 0.2697 0.2697 0.3567 0.3567 0.4202 0.4202 0.3687
0.3687 0.3195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3403.97924443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.68649467
PAW double counting = 1730069.12636192 -1729521.18307705
entropy T*S EENTRO = 0.02832433
eigenvalues EBANDS = -743.28710155
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 420.10133801 eV
energy without entropy = 420.07301368 energy(sigma->0) = 420.09189657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) : 0.8133105E-02 (-0.3049327E-01)
number of electron 136.0000045 magnetization 0.8311078
augmentation part -8.3945691 magnetization 0.6305582
Broyden mixing:
rms(total) = 0.44379E+01 rms(broyden)= 0.44379E+01
rms(prec ) = 0.44695E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6620
2.4396 2.2546 1.9926 1.9926 1.4035 0.9761 0.9761 0.8748 0.8748 1.1172
0.4516 0.6283 0.6283 0.8872 0.8872 0.4940 0.4940 0.7069 0.0393 0.0852
0.0852 0.5726 0.5726 0.5653 0.5653 0.0002 0.4749 0.4749 0.2650 0.2650
0.3387 0.3387 0.0884 0.4998 0.2751 0.2751 0.3783 0.3783 0.3305 0.3305
0.3761 0.3761 0.4358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3403.91395078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.69024324
PAW double counting = 1731744.92000314 -1731196.97616158
entropy T*S EENTRO = 0.02825219
eigenvalues EBANDS = -743.34099809
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 420.10947111 eV
energy without entropy = 420.08121892 energy(sigma->0) = 420.10005371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.9308553E-01 (-0.1166729E-01)
number of electron 136.0000045 magnetization 1.1347742
augmentation part -8.3976510 magnetization 0.7984230
Broyden mixing:
rms(total) = 0.44003E+01 rms(broyden)= 0.44003E+01
rms(prec ) = 0.44288E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6718
2.4388 2.2546 2.0498 2.0498 1.3364 0.9065 0.9065 0.9841 0.9841 1.1135
0.4580 0.7459 0.7459 0.8775 0.8775 0.7501 0.4044 0.4044 0.6241 0.6241
0.0872 0.0872 0.0003 0.4068 0.4068 0.5048 0.5048 0.5279 0.5279 0.0764
0.3610 0.3610 0.1542 0.4362 0.4362 0.4927 0.2418 0.2635 0.2987 0.2987
0.3679 0.3679 0.3783 0.4359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3403.98018347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.75802163
PAW double counting = 1728480.95805549 -1727933.00190023
entropy T*S EENTRO = 0.02964097
eigenvalues EBANDS = -743.12760397
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 420.20255664 eV
energy without entropy = 420.17291567 energy(sigma->0) = 420.19267631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.4986717E+01 (-0.1017749E+01)
number of electron 136.0000044 magnetization 1.4352412
augmentation part -8.4818303 magnetization 0.6765048
Broyden mixing:
rms(total) = 0.42228E+01 rms(broyden)= 0.42227E+01
rms(prec ) = 0.42474E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6761
2.2855 2.1431 2.1431 1.7818 1.3133 1.3133 1.2704 1.2704 0.9348 0.9348
0.3786 0.6230 0.6230 0.7125 0.7125 0.6551 0.6551 0.2084 0.2084 0.4014
0.4014 0.4682 0.4682 0.5072 0.5072 0.0001 0.0123 0.1115 0.1115 0.1075
0.3899 0.3899 0.4572 0.4572 0.2691 0.4199 0.3646 0.3646 0.3135 0.3531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3404.55892071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.90355742
PAW double counting = 1724321.28461224 -1723773.33557003
entropy T*S EENTRO = 0.03600803
eigenvalues EBANDS = -740.41586761
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 425.18927397 eV
energy without entropy = 425.15326594 energy(sigma->0) = 425.17727130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.4167438E+01 (-0.8231697E+00)
number of electron 136.0000046 magnetization 1.8741867
augmentation part -8.4107816 magnetization 0.9482241
Broyden mixing:
rms(total) = 0.31821E+01 rms(broyden)= 0.31820E+01
rms(prec ) = 0.32480E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6739
2.2780 2.1318 2.1318 1.7933 1.2676 1.2676 1.2528 1.2528 0.9286 0.9286
0.3855 0.7747 0.7747 0.8348 0.6464 0.6464 0.5731 0.5731 0.4063 0.4063
0.1557 0.1557 0.0002 0.0290 0.0290 0.4159 0.4159 0.1230 0.1230 0.4711
0.4711 0.5420 0.5420 0.2622 0.4012 0.4012 0.4179 0.3736 0.3736 0.3587
0.3124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3403.33101950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.59965797
PAW double counting = 1738965.93240686 -1738418.04985056
entropy T*S EENTRO = 0.01429830
eigenvalues EBANDS = -740.69203452
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 429.35671207 eV
energy without entropy = 429.34241378 energy(sigma->0) = 429.35194598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.1363881E+01 (-0.5017615E+00)
number of electron 136.0000047 magnetization 2.0829448
augmentation part -8.3533386 magnetization 0.9104321
Broyden mixing:
rms(total) = 0.33127E+01 rms(broyden)= 0.33127E+01
rms(prec ) = 0.34114E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6744
2.2329 2.1934 2.1934 1.7896 1.2895 1.2895 1.2176 1.2176 0.9233 0.9233
0.3814 0.8186 0.8186 0.7688 0.6564 0.6564 0.5631 0.5631 0.6782 0.4159
0.4159 0.1759 0.1759 0.4142 0.4142 0.0001 0.0353 0.0353 0.4902 0.4902
0.1132 0.1360 0.4825 0.4825 0.2819 0.3155 0.3155 0.3994 0.3994 0.4089
0.3770 0.3770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3402.27826986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.45439006
PAW double counting = 1744499.29655012 -1743951.40641443
entropy T*S EENTRO = 0.01573649
eigenvalues EBANDS = -741.53518861
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 430.72059312 eV
energy without entropy = 430.70485663 energy(sigma->0) = 430.71534762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) : 0.2380505E+01 (-0.1100528E+00)
number of electron 136.0000047 magnetization 2.2056533
augmentation part -8.3447308 magnetization 0.9094289
Broyden mixing:
rms(total) = 0.34366E+01 rms(broyden)= 0.34366E+01
rms(prec ) = 0.35385E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6770
2.2730 2.1923 2.1923 1.7784 1.2653 1.2653 0.9109 0.9109 1.1414 1.1414
0.3897 0.9286 0.9286 0.9199 0.6249 0.6249 0.6448 0.6448 0.2025 0.2025
0.4085 0.4085 0.0001 0.0349 0.0349 0.5192 0.5192 0.4608 0.4608 0.1164
0.1383 0.4535 0.4535 0.5271 0.5271 0.2753 0.2753 0.4076 0.4076 0.4251
0.3616 0.3616 0.3537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3401.38971754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.32099861
PAW double counting = 1740404.06426701 -1739856.15059546
entropy T*S EENTRO = 0.00931747
eigenvalues EBANDS = -742.19374451
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 433.10109782 eV
energy without entropy = 433.09178035 energy(sigma->0) = 433.09799200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.7431073E+00 (-0.1039276E+00)
number of electron 136.0000048 magnetization 2.3337210
augmentation part -8.3266393 magnetization 1.1306192
Broyden mixing:
rms(total) = 0.33868E+01 rms(broyden)= 0.33868E+01
rms(prec ) = 0.34775E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6942
2.2945 2.2400 2.2400 1.8084 1.3677 1.3677 0.9132 0.9132 1.1341 1.1341
1.0121 1.0121 0.3925 0.8030 0.8030 0.7021 0.7021 0.7592 0.3947 0.3947
0.5654 0.5654 0.1818 0.1818 0.0321 0.0321 0.0003 0.4312 0.4312 0.1153
0.4941 0.4941 0.5478 0.5478 0.5043 0.2057 0.2573 0.2573 0.3977 0.3977
0.3406 0.3793 0.3793 0.4161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3400.65485086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.40805688
PAW double counting = 1724243.00250858 -1723695.01012443
entropy T*S EENTRO = 0.01949476
eigenvalues EBANDS = -742.67355015
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 432.35799048 eV
energy without entropy = 432.33849572 energy(sigma->0) = 432.35149223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.1289323E+01 (-0.2483661E+00)
number of electron 136.0000049 magnetization 2.3668925
augmentation part -8.3961109 magnetization 0.5220340
Broyden mixing:
rms(total) = 0.37595E+01 rms(broyden)= 0.37595E+01
rms(prec ) = 0.38098E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6765
2.3763 2.0235 2.0235 1.2814 1.2814 1.2678 1.2678 1.2218 0.9606 0.9606
0.3833 0.7804 0.7804 0.8946 0.6736 0.6736 0.5760 0.5760 0.1637 0.1637
0.3878 0.3878 0.4979 0.4979 0.0004 0.0053 0.2969 0.2969 0.0973 0.1911
0.1911 0.5160 0.5160 0.4388 0.4388 0.3047 0.4559 0.4559 0.3842 0.3708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3399.46755288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.32150885
PAW double counting = 1705528.02321961 -1704979.94995545
entropy T*S EENTRO = 0.00501867
eigenvalues EBANDS = -743.72447723
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 433.64731333 eV
energy without entropy = 433.64229466 energy(sigma->0) = 433.64564044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.1611512E+02 (-0.9500466E+00)
number of electron 136.0000045 magnetization 1.9894918
augmentation part -8.4880993 magnetization 0.1467278
Broyden mixing:
rms(total) = 0.54317E+01 rms(broyden)= 0.54317E+01
rms(prec ) = 0.54611E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6825
2.4093 2.0137 2.0137 1.2651 1.2651 1.3906 1.2867 1.2867 0.3939 0.9452
0.9452 0.8074 0.8074 0.9143 0.7132 0.7132 0.5471 0.5471 0.5978 0.5978
0.2053 0.2053 0.3155 0.3155 0.0002 0.0092 0.3253 0.3253 0.1011 0.1731
0.1731 0.5573 0.5573 0.2625 0.4343 0.4343 0.4781 0.4781 0.3712 0.3712
0.4265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3399.83883907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.22116629
PAW double counting = 1653313.52958771 -1652750.65179270
entropy T*S EENTRO = 0.00638914
eigenvalues EBANDS = -743.14431756
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 449.76243070 eV
energy without entropy = 449.75604156 energy(sigma->0) = 449.76030099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.1716362E+02 (-0.6044381E+00)
number of electron 136.0000042 magnetization 2.0509322
augmentation part -8.6077123 magnetization 0.0285900
Broyden mixing:
rms(total) = 0.59477E+01 rms(broyden)= 0.59477E+01
rms(prec ) = 0.59732E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6839
2.4245 2.0106 2.0106 1.4348 1.4348 1.3840 1.1417 1.1417 0.4100 0.9295
0.9295 0.9370 0.9370 0.9143 0.7066 0.7066 0.3621 0.3621 0.6082 0.6082
0.0535 0.5585 0.5585 0.0020 0.0039 0.1550 0.1550 0.1009 0.1009 0.3429
0.3429 0.5688 0.5688 0.4547 0.4547 0.3278 0.4080 0.4080 0.4729 0.4729
0.3678 0.4505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3403.06028794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.40225408
PAW double counting = 1625054.88395667 -1624506.59831327
entropy T*S EENTRO = 0.01495629
eigenvalues EBANDS = -740.32181862
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 432.59880851 eV
energy without entropy = 432.58385222 energy(sigma->0) = 432.59382308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.1214511E+01 (-0.3815431E+00)
number of electron 136.0000042 magnetization 2.3007428
augmentation part -8.6081840 magnetization 0.8065002
Broyden mixing:
rms(total) = 0.63045E+01 rms(broyden)= 0.63045E+01
rms(prec ) = 0.63287E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6924
2.4241 2.0745 2.0745 1.6136 1.6136 1.3371 1.0211 1.0211 0.4505 1.0581
1.0581 0.9144 0.9144 0.9595 0.1452 0.6703 0.6703 0.6562 0.6562 0.3279
0.3279 0.0001 0.0192 0.1041 0.2179 0.2179 0.1887 0.1887 0.5628 0.5628
0.3692 0.3692 0.4546 0.4546 0.6128 0.5167 0.4779 0.4779 0.3988 0.3988
0.3748 0.3748 0.4445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3404.83739784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.09800886
PAW double counting = 1613893.88788668 -1613345.61206974
entropy T*S EENTRO = 0.02579962
eigenvalues EBANDS = -738.63545956
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 433.81331977 eV
energy without entropy = 433.78752015 energy(sigma->0) = 433.80471989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.4368584E+01 (-0.1097694E+01)
number of electron 136.0000042 magnetization 2.3422017
augmentation part -8.4705567 magnetization 0.6966983
Broyden mixing:
rms(total) = 0.66428E+01 rms(broyden)= 0.66428E+01
rms(prec ) = 0.66576E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6885
2.4246 2.1383 2.1383 1.6076 1.6076 0.4952 1.3104 1.0126 1.0126 1.0886
1.0886 0.9485 0.8109 0.8109 0.6711 0.6711 0.1093 0.2976 0.2976 0.7778
0.6313 0.6313 0.0000 0.0143 0.3826 0.3826 0.1035 0.1764 0.1764 0.2649
0.2649 0.6277 0.6277 0.4523 0.4523 0.4036 0.4036 0.5224 0.4634 0.4542
0.4542 0.3636 0.3636 0.3585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3405.80804978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.94195642
PAW double counting = 1602836.92029632 -1602288.80656714
entropy T*S EENTRO = 0.02461514
eigenvalues EBANDS = -737.28900334
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 438.18190423 eV
energy without entropy = 438.15728910 energy(sigma->0) = 438.17369919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.1025547E+01 (-0.1194800E+00)
number of electron 136.0000042 magnetization 2.5026209
augmentation part -8.4476271 magnetization 0.9737429
Broyden mixing:
rms(total) = 0.66848E+01 rms(broyden)= 0.66847E+01
rms(prec ) = 0.66967E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6866
2.4602 2.2209 1.7466 1.7466 1.5783 0.5202 1.2590 1.2590 1.0149 1.0149
0.8282 0.8282 0.8743 0.8179 0.5242 0.5242 0.6507 0.6507 0.1388 0.1388
0.0001 0.0266 0.0428 0.4753 0.4753 0.1229 0.2704 0.2704 0.3653 0.3653
0.4947 0.4947 0.4241 0.4241 0.5020 0.4857 0.4542 0.3112 0.3112 0.3523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3407.86060658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.20452246
PAW double counting = 1599473.80508189 -1598925.12633390
entropy T*S EENTRO = 0.02360103
eigenvalues EBANDS = -735.51233805
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 439.20745140 eV
energy without entropy = 439.18385037 energy(sigma->0) = 439.19958439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.1840536E+03 (-0.1393035E+03)
number of electron 136.0000038 magnetization 2.4919327
augmentation part -8.8575138 magnetization 1.3173733
Broyden mixing:
rms(total) = 0.14311E+02 rms(broyden)= 0.14311E+02
rms(prec ) = 0.14396E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6706
2.4599 2.2246 1.7373 1.7373 1.5771 0.5265 1.2432 1.2432 1.0305 1.0305
0.8287 0.8287 0.8777 0.8247 0.5086 0.5086 0.6108 0.6108 0.1377 0.1377
0.0001 0.0094 0.0287 0.0287 0.4719 0.4719 0.5201 0.5201 0.1272 0.2683
0.2683 0.3851 0.3851 0.4427 0.4427 0.3067 0.3067 0.5041 0.4800 0.4316
0.4103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3409.58241815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -247.51985968
PAW double counting = 1621326.12453000 -1620796.06699088
entropy T*S EENTRO = 0.01790814
eigenvalues EBANDS = -901.90193057
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 255.15380833 eV
energy without entropy = 255.13590019 energy(sigma->0) = 255.14783895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.2000749E+03 (-0.7790846E+02)
number of electron 136.0000042 magnetization 2.5687747
augmentation part -8.3132857 magnetization -1.6617133
Broyden mixing:
rms(total) = 0.51209E+01 rms(broyden)= 0.51208E+01
rms(prec ) = 0.51370E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6566
2.4602 2.2327 1.7516 1.7516 1.5784 0.5381 1.2342 1.2342 1.0122 1.0122
0.8287 0.8287 0.8741 0.8325 0.5090 0.5090 0.6210 0.6210 0.1233 0.1233
0.0494 0.0001 0.0034 0.0444 0.0444 0.5208 0.5208 0.4352 0.4352 0.2972
0.2972 0.1345 0.4821 0.4821 0.5082 0.3579 0.3579 0.3154 0.3154 0.4703
0.4054 0.4248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3409.45949848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -247.59943103
PAW double counting = 1621948.94690018 -1621401.12302424
entropy T*S EENTRO = 0.02370674
eigenvalues EBANDS = -719.64252373
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 455.22869891 eV
energy without entropy = 455.20499217 energy(sigma->0) = 455.22079666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.9680077E+01 (-0.6644650E+01)
number of electron 136.0000041 magnetization 2.5563890
augmentation part -8.3835795 magnetization -0.5247297
Broyden mixing:
rms(total) = 0.52895E+01 rms(broyden)= 0.52895E+01
rms(prec ) = 0.53025E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6466
2.4583 2.2436 1.7678 1.7678 1.5748 1.3189 0.5384 1.1494 1.0017 1.0017
0.8315 0.8315 0.9001 0.8349 0.6673 0.6673 0.4768 0.4768 0.1076 0.1076
0.0906 0.0906 0.0001 0.0035 0.0377 0.0377 0.4426 0.4426 0.5155 0.5155
0.1332 0.3098 0.3098 0.3646 0.3646 0.3165 0.3165 0.4692 0.4692 0.5131
0.4782 0.4287 0.4287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3408.89250842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.82128231
PAW double counting = 1619882.63191132 -1619334.81327556
entropy T*S EENTRO = 0.01696506
eigenvalues EBANDS = -730.65575810
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 445.54862146 eV
energy without entropy = 445.53165640 energy(sigma->0) = 445.54296644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.4211373E+01 (-0.2176303E+01)
number of electron 136.0000042 magnetization 2.5458919
augmentation part -8.4177789 magnetization 0.1704736
Broyden mixing:
rms(total) = 0.58214E+01 rms(broyden)= 0.58214E+01
rms(prec ) = 0.58316E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6511
2.4722 2.2669 1.7937 1.7937 1.5981 0.5373 1.3733 1.0112 1.0112 1.0489
1.0489 0.8264 0.8264 0.8262 0.7378 0.7378 0.1261 0.1261 0.4885 0.4885
0.4121 0.4121 0.5270 0.5270 0.0001 0.0041 0.0304 0.0304 0.1134 0.1134
0.1192 0.2883 0.2883 0.3253 0.3253 0.4332 0.4332 0.4765 0.4765 0.5072
0.4781 0.4146 0.4146 0.3565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3409.74535385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -247.91851611
PAW double counting = 1629225.35179610 -1628677.55963027
entropy T*S EENTRO = 0.02920724
eigenvalues EBANDS = -732.90282384
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 441.33724875 eV
energy without entropy = 441.30804151 energy(sigma->0) = 441.32751300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.2160337E+01 (-0.6672186E+00)
number of electron 136.0000043 magnetization 1.8880689
augmentation part -8.4378300 magnetization 0.0707894
Broyden mixing:
rms(total) = 0.56512E+01 rms(broyden)= 0.56512E+01
rms(prec ) = 0.56622E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6632
2.4100 2.0405 1.7451 1.7451 0.5187 1.3697 1.3697 1.1662 1.1662 1.1623
0.8900 0.1742 0.1742 0.6644 0.6644 0.4353 0.4353 0.6896 0.6896 0.0064
0.0002 0.0018 0.0792 0.0792 0.1181 0.6821 0.5337 0.5337 0.5783 0.5783
0.2600 0.2600 0.4367 0.4367 0.4509 0.4509 0.3150 0.3541 0.4312 0.4312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3409.57126300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.32945482
PAW double counting = 1638636.72758846 -1638088.74314357
entropy T*S EENTRO = 0.02649709
eigenvalues EBANDS = -734.01588207
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 439.17691156 eV
energy without entropy = 439.15041448 energy(sigma->0) = 439.16807920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1034878E+02 (-0.4298338E+00)
number of electron 136.0000044 magnetization 2.0150965
augmentation part -8.4061730 magnetization 0.2296215
Broyden mixing:
rms(total) = 0.42938E+01 rms(broyden)= 0.42937E+01
rms(prec ) = 0.43055E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6658
2.4252 2.0185 1.8343 1.8343 0.5187 1.3654 1.3654 1.2339 1.1530 1.1530
0.9420 0.1744 0.1744 0.6573 0.6573 0.4341 0.4341 0.0127 0.0002 0.0018
0.0784 0.0784 0.5779 0.5779 0.6470 0.6470 0.7046 0.1271 0.2633 0.2633
0.4274 0.4274 0.5517 0.5517 0.3000 0.4733 0.4733 0.3498 0.5033 0.4621
0.4218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3408.01924310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.69756444
PAW double counting = 1661825.58431994 -1661276.23890427
entropy T*S EENTRO = 0.03666284
eigenvalues EBANDS = -735.91970427
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 428.82813616 eV
energy without entropy = 428.79147333 energy(sigma->0) = 428.81591522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.6767975E+00 (-0.1368773E+00)
number of electron 136.0000044 magnetization 1.9837293
augmentation part -8.4613521 magnetization 0.1472125
Broyden mixing:
rms(total) = 0.42694E+01 rms(broyden)= 0.42694E+01
rms(prec ) = 0.42849E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6735
2.4509 2.0201 1.8427 1.8427 0.5027 1.4521 1.2706 1.2706 1.2035 1.2035
0.9049 0.9049 0.6925 0.6925 0.7426 0.7426 0.1476 0.1476 0.3564 0.3564
0.0018 0.0018 0.0002 0.0848 0.0848 0.1055 0.5790 0.5790 0.5945 0.5945
0.2815 0.2815 0.4285 0.4285 0.3237 0.3237 0.4472 0.4472 0.5298 0.5298
0.4280 0.4649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3408.35322146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.61458783
PAW double counting = 1665480.86353838 -1664932.82015012
entropy T*S EENTRO = 0.04195200
eigenvalues EBANDS = -735.69516681
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 429.50493364 eV
energy without entropy = 429.46298163 energy(sigma->0) = 429.49094963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.8321085E+00 (-0.3987313E-01)
number of electron 136.0000044 magnetization 1.9029126
augmentation part -8.4478834 magnetization 0.0484123
Broyden mixing:
rms(total) = 0.44086E+01 rms(broyden)= 0.44086E+01
rms(prec ) = 0.44222E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6858
2.4074 2.1086 1.7914 1.6871 1.6871 1.4279 1.4279 0.5055 1.0124 1.0124
1.0755 1.0755 0.6909 0.6909 0.8712 0.1695 0.1695 0.4182 0.4182 0.6848
0.6848 0.0009 0.0009 0.0001 0.0795 0.0795 0.5691 0.5691 0.1434 0.6376
0.5604 0.5604 0.4323 0.4323 0.2751 0.2751 0.4385 0.4385 0.4981 0.3072
0.3281 0.3886 0.4599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3407.92375376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.92657744
PAW double counting = 1665326.56395446 -1664778.37073713
entropy T*S EENTRO = 0.03845484
eigenvalues EBANDS = -736.12686831
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 430.33704213 eV
energy without entropy = 430.29858729 energy(sigma->0) = 430.32422385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.9427935E+00 (-0.1591886E-01)
number of electron 136.0000044 magnetization 1.7596431
augmentation part -8.4357555 magnetization 0.0265710
Broyden mixing:
rms(total) = 0.44079E+01 rms(broyden)= 0.44079E+01
rms(prec ) = 0.44197E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6983
2.4033 2.1714 1.9645 1.7537 1.7537 0.4911 1.3498 1.3498 1.2180 1.2180
1.0749 1.0749 0.8529 0.1860 0.1860 0.6425 0.6425 0.7002 0.7002 0.4105
0.4105 0.0095 0.0002 0.0019 0.0809 0.0809 0.6319 0.6319 0.5705 0.5705
0.6527 0.1816 0.2533 0.2533 0.4203 0.4203 0.5281 0.5165 0.4290 0.4290
0.4632 0.3514 0.3514 0.3411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3408.49727532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.81767222
PAW double counting = 1667973.46572014 -1667425.35542470
entropy T*S EENTRO = 0.03648303
eigenvalues EBANDS = -735.52015181
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 429.39424859 eV
energy without entropy = 429.35776557 energy(sigma->0) = 429.38208758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) : 0.1880655E+01 (-0.4295765E-01)
number of electron 136.0000043 magnetization 1.2825506
augmentation part -8.4125915 magnetization -0.2464700
Broyden mixing:
rms(total) = 0.40371E+01 rms(broyden)= 0.40370E+01
rms(prec ) = 0.40463E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7117
2.4452 2.0937 1.9816 1.6810 1.4794 1.4794 1.2679 1.2679 0.9895 0.9895
0.9361 0.9361 0.2032 0.7907 0.7907 0.6541 0.6541 0.6572 0.6572 0.0002
0.0029 0.0115 0.0827 0.0827 0.6282 0.3460 0.3460 0.1690 0.5258 0.5258
0.4519 0.4519 0.4099 0.4099 0.2913 0.2913 0.4332 0.4332 0.3219 0.2998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3408.82365079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.96990634
PAW double counting = 1679692.65863404 -1679144.61210996
entropy T*S EENTRO = 0.03194327
eigenvalues EBANDS = -735.09257650
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 431.27490318 eV
energy without entropy = 431.24295991 energy(sigma->0) = 431.26425542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.3884024E+01 (-0.2808292E+00)
number of electron 136.0000044 magnetization 1.2587474
augmentation part -8.3454738 magnetization -0.1196908
Broyden mixing:
rms(total) = 0.36738E+01 rms(broyden)= 0.36735E+01
rms(prec ) = 0.36778E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7111
2.4297 2.0577 1.9136 1.6806 1.3877 1.3877 1.3435 1.3435 1.0064 1.0064
0.9122 0.9122 0.1594 0.8673 0.8673 0.7561 0.7561 0.6368 0.6368 0.0027
0.0002 0.0204 0.0868 0.0868 0.3268 0.3268 0.6220 0.2350 0.2350 0.3908
0.3908 0.5062 0.5062 0.4150 0.4150 0.3220 0.3220 0.5225 0.4622 0.4622
0.4359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3408.35252774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.32062870
PAW double counting = 1702650.15008681 -1702102.14282957
entropy T*S EENTRO = 0.01639059
eigenvalues EBANDS = -735.27413325
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 435.15892760 eV
energy without entropy = 435.14253701 energy(sigma->0) = 435.15346407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.2163743E+01 (-0.6117771E-01)
number of electron 136.0000045 magnetization 1.3325215
augmentation part -8.3063016 magnetization -0.1997584
Broyden mixing:
rms(total) = 0.32627E+01 rms(broyden)= 0.32626E+01
rms(prec ) = 0.32658E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7143
2.4383 2.0616 1.9147 1.7146 1.4501 1.4501 1.3296 1.3296 1.0094 1.0094
0.9141 0.9141 0.1698 0.9044 0.9044 0.7294 0.7294 0.6686 0.6686 0.0028
0.0002 0.0185 0.0975 0.0975 0.4650 0.4650 0.5426 0.5426 0.1651 0.3366
0.3366 0.6224 0.2493 0.3153 0.3153 0.4153 0.4153 0.5092 0.5092 0.4146
0.4281 0.4281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3409.44016760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.44609974
PAW double counting = 1696381.61382498 -1695833.59886072
entropy T*S EENTRO = 0.03431330
eigenvalues EBANDS = -734.25039528
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 432.99518441 eV
energy without entropy = 432.96087111 energy(sigma->0) = 432.98374664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.6773129E+00 (-0.1477109E-01)
number of electron 136.0000046 magnetization 1.4231248
augmentation part -8.2946930 magnetization -0.2850036
Broyden mixing:
rms(total) = 0.34185E+01 rms(broyden)= 0.34185E+01
rms(prec ) = 0.34216E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7338
2.4635 2.0492 1.8152 1.8152 1.4758 1.4517 1.4517 1.1272 1.1272 1.2128
1.2128 0.1918 1.0143 1.0143 0.7361 0.7361 0.0028 0.0002 0.0186 0.0895
0.0895 0.8201 0.6118 0.6118 0.7513 0.7513 0.3030 0.3030 0.2240 0.2240
0.4540 0.4540 0.3507 0.3507 0.5952 0.6081 0.3722 0.3722 0.4304 0.4304
0.4800 0.4800 0.4803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3410.62495157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.04797155
PAW double counting = 1696879.73756284 -1696331.74669072
entropy T*S EENTRO = 0.03430107
eigenvalues EBANDS = -733.11694799
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 432.31787156 eV
energy without entropy = 432.28357049 energy(sigma->0) = 432.30643787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.1719394E+01 (-0.4087521E-01)
number of electron 136.0000046 magnetization 1.3947968
augmentation part -8.3506292 magnetization -0.4486282
Broyden mixing:
rms(total) = 0.34856E+01 rms(broyden)= 0.34855E+01
rms(prec ) = 0.34905E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7359
2.5487 2.0612 1.7803 1.7803 1.5869 1.5869 1.2596 1.2596 1.3269 1.3269
1.1211 0.9739 0.9739 0.1681 0.7520 0.7520 0.8460 0.8460 0.0025 0.0002
0.0163 0.1068 0.1068 0.6136 0.6136 0.1123 0.1986 0.2550 0.2550 0.4249
0.4249 0.3609 0.3609 0.6318 0.6281 0.6281 0.5457 0.5457 0.4316 0.4316
0.3620 0.4358 0.4358 0.5014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3411.91238877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.87206256
PAW double counting = 1689183.10289834 -1688634.92815020
entropy T*S EENTRO = 0.02730101
eigenvalues EBANDS = -731.90168988
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 430.59847740 eV
energy without entropy = 430.57117639 energy(sigma->0) = 430.58937706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 95) ---------------------------------------
eigenvalue-minimisations : 2344
total energy-change (2. order) :-0.6712093E+02 (-0.6099012E+02)
number of electron 136.0000043 magnetization 1.4814629
augmentation part -8.3195373 magnetization -0.0458691
Broyden mixing:
rms(total) = 0.95279E+02 rms(broyden)= 0.95279E+02
rms(prec ) = 0.95291E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7046
1.9898 1.9898 1.8407 1.6401 1.6401 1.3755 1.2193 1.2193 1.0355 1.0355
0.1618 0.9679 0.9679 0.7621 0.7621 0.7049 0.7049 0.0010 0.0019 0.0156
0.1106 0.1106 0.1037 0.4316 0.4316 0.5469 0.5469 0.2592 0.2893 0.2893
0.6188 0.6188 0.6491 0.4946 0.4946 0.4231 0.4231 0.3877 0.4246 0.4949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3413.05006928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.17145334
PAW double counting = 1682564.95171264 -1682019.95336311
entropy T*S EENTRO = -0.00104694
eigenvalues EBANDS = -794.38080356
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.47754587 eV
energy without entropy = 363.47859281 energy(sigma->0) = 363.47789485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 96) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.7019579E+02 (-0.8311930E+02)
number of electron 136.0000048 magnetization 1.5244225
augmentation part -8.2833908 magnetization -1.7789560
Broyden mixing:
rms(total) = 0.33422E+01 rms(broyden)= 0.33390E+01
rms(prec ) = 0.33438E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6906
2.0133 2.0133 1.8106 1.6375 1.6375 1.3346 1.2464 1.2464 1.0240 1.0240
0.1579 0.7514 0.7514 0.9386 0.8366 0.8366 0.8153 0.0001 0.0026 0.0151
0.1448 0.1448 0.0869 0.0869 0.4338 0.4338 0.5343 0.5343 0.6358 0.6358
0.2659 0.2659 0.2645 0.4543 0.4543 0.3859 0.4131 0.5260 0.5260 0.5357
0.4569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3413.38206124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.08845314
PAW double counting = 1684123.80790341 -1683575.83373546
entropy T*S EENTRO = 0.03988341
eigenvalues EBANDS = -727.95276865
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 433.67333779 eV
energy without entropy = 433.63345438 energy(sigma->0) = 433.66004332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 97) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.2040420E+01 (-0.1728155E+01)
number of electron 136.0000047 magnetization 1.5582562
augmentation part -8.3365488 magnetization -1.3388366
Broyden mixing:
rms(total) = 0.36702E+01 rms(broyden)= 0.36701E+01
rms(prec ) = 0.36783E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6963
1.9920 1.9920 1.8189 1.6147 1.6147 1.3443 1.2408 1.2408 0.9831 0.9831
0.9883 0.9883 0.7951 0.7951 0.1252 0.4252 0.4252 0.8536 0.6445 0.6445
0.5026 0.5026 0.0000 0.0030 0.0138 0.0971 0.0971 0.1172 0.6617 0.6617
0.5328 0.5328 0.2726 0.2726 0.3400 0.3400 0.4280 0.4280 0.4000 0.5632
0.4833 0.4833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3409.73713615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.47153021
PAW double counting = 1676613.25151161 -1676064.05827579
entropy T*S EENTRO = 0.03868298
eigenvalues EBANDS = -732.47290378
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 431.63291812 eV
energy without entropy = 431.59423514 energy(sigma->0) = 431.62002380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 98) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.2054057E+01 (-0.5773277E+00)
number of electron 136.0000046 magnetization 1.6294215
augmentation part -8.3550532 magnetization -0.4698991
Broyden mixing:
rms(total) = 0.41401E+01 rms(broyden)= 0.41401E+01
rms(prec ) = 0.41456E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7047
1.9944 1.9944 1.7736 1.5195 1.5195 1.4157 1.2601 1.2601 1.1116 1.1116
1.0495 1.0495 0.1333 0.6521 0.6521 0.8444 0.8444 0.8357 0.6025 0.6025
0.4448 0.4448 0.0141 0.0000 0.0031 0.1121 0.1121 0.1057 0.6929 0.6929
0.2007 0.2572 0.3405 0.3405 0.5541 0.5541 0.5814 0.4213 0.4213 0.4016
0.4454 0.4454 0.4904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3413.54668285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.82883550
PAW double counting = 1671690.02780550 -1671141.87252175
entropy T*S EENTRO = 0.02881855
eigenvalues EBANDS = -730.31229271
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 429.57886071 eV
energy without entropy = 429.55004216 energy(sigma->0) = 429.56925452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 99) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.1389445E+01 (-0.5561154E-01)
number of electron 136.0000046 magnetization 1.6050981
augmentation part -8.3588062 magnetization -0.3909829
Broyden mixing:
rms(total) = 0.39486E+01 rms(broyden)= 0.39486E+01
rms(prec ) = 0.39538E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7229
2.2709 1.9607 1.7322 1.5889 1.5889 1.4512 1.2853 1.2853 1.3336 1.0687
1.0687 0.7287 0.7287 1.0206 0.1503 0.8959 0.8959 0.4028 0.4028 0.0127
0.0000 0.0031 0.0789 0.0789 0.8163 0.6300 0.6300 0.1478 0.6808 0.6808
0.5759 0.5759 0.4707 0.4707 0.2444 0.3327 0.3327 0.5817 0.4291 0.4291
0.3962 0.3962 0.4666 0.4877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3413.88995194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.12609913
PAW double counting = 1676887.67010509 -1676339.67999328
entropy T*S EENTRO = 0.02868021
eigenvalues EBANDS = -730.11700474
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 430.96830567 eV
energy without entropy = 430.93962547 energy(sigma->0) = 430.95874561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 100) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.4690845E+00 (-0.9474950E-02)
number of electron 136.0000047 magnetization 1.6090440
augmentation part -8.3502125 magnetization -0.3565256
Broyden mixing:
rms(total) = 0.40487E+01 rms(broyden)= 0.40487E+01
rms(prec ) = 0.40533E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6929
2.1618 1.4465 1.4465 1.5567 1.5567 1.4451 1.4451 0.8522 0.8522 1.0738
0.8584 0.8584 0.6947 0.6947 0.8634 0.8634 0.0051 0.0002 0.0064 0.0622
0.0622 0.1027 0.1027 0.8362 0.2199 0.4663 0.4663 0.5253 0.5253 0.3505
0.3505 0.7206 0.6380 0.6380 0.3908 0.3908 0.5127 0.5127 0.5815 0.5815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3414.51792628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.62490396
PAW double counting = 1673590.58630421 -1673042.57853710
entropy T*S EENTRO = 0.03015635
eigenvalues EBANDS = -729.54027252
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 431.43739018 eV
energy without entropy = 431.40723383 energy(sigma->0) = 431.42733806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 101) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.4432898E+01 (-0.6763179E-01)
number of electron 136.0000045 magnetization 1.6114845
augmentation part -8.4967286 magnetization 0.6991862
Broyden mixing:
rms(total) = 0.41171E+01 rms(broyden)= 0.41170E+01
rms(prec ) = 0.41410E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6823
2.2353 1.4391 1.4391 1.5100 1.5100 1.5767 1.4492 1.1202 0.8591 0.8591
0.8794 0.8794 0.8842 0.8842 0.6570 0.6570 0.0714 0.0641 0.0641 0.0031
0.0001 0.0262 0.0985 0.0985 0.8154 0.4814 0.4814 0.2219 0.5256 0.5256
0.3552 0.3552 0.3984 0.3984 0.6407 0.6407 0.5053 0.5053 0.5832 0.5832
0.6921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3414.69696573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.00657438
PAW double counting = 1675068.12210747 -1674521.47001089
entropy T*S EENTRO = 0.00434327
eigenvalues EBANDS = -732.03097712
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 427.00449209 eV
energy without entropy = 427.00014882 energy(sigma->0) = 427.00304433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 102) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) : 0.4122715E+01 (-0.2240148E+01)
number of electron 136.0000047 magnetization 1.6200179
augmentation part -8.3536710 magnetization -0.3423118
Broyden mixing:
rms(total) = 0.39286E+01 rms(broyden)= 0.39286E+01
rms(prec ) = 0.39335E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6811
2.2460 1.6009 1.6009 1.4304 1.4304 1.5610 1.3293 1.1262 0.8770 0.8770
0.8960 0.8960 0.0779 0.0779 0.0087 0.0022 0.0000 0.0231 0.0941 0.0941
0.6657 0.6657 0.8540 0.8540 0.5243 0.5243 0.8339 0.2221 0.5207 0.5207
0.3885 0.3885 0.3684 0.3684 0.6273 0.6273 0.4956 0.4956 0.6919 0.5704
0.5704 0.5785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3414.69653898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.95960729
PAW double counting = 1675105.05342204 -1674557.05111029
entropy T*S EENTRO = 0.03049909
eigenvalues EBANDS = -729.33202739
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 431.12720665 eV
energy without entropy = 431.09670756 energy(sigma->0) = 431.11704028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 103) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.3698247E+00 (-0.2576114E-01)
number of electron 136.0000047 magnetization 1.6776213
augmentation part -8.3424889 magnetization -0.3197443
Broyden mixing:
rms(total) = 0.39891E+01 rms(broyden)= 0.39891E+01
rms(prec ) = 0.39932E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6914
2.2673 1.8107 1.4025 1.4025 1.5048 1.5048 1.4725 0.9731 0.9731 1.0894
1.0894 0.8371 0.8371 0.6452 0.6452 0.8213 0.8213 0.0996 0.0996 0.0079
0.0026 0.0000 0.0330 0.0932 0.0932 0.7705 0.5173 0.5173 0.2140 0.3594
0.3594 0.5152 0.5152 0.6021 0.6021 0.3790 0.4631 0.4631 0.6396 0.6396
0.5844 0.5554 0.5094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3414.45269722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.28411540
PAW double counting = 1674270.40245573 -1673722.40612472
entropy T*S EENTRO = 0.03351569
eigenvalues EBANDS = -729.61822163
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 430.75738191 eV
energy without entropy = 430.72386622 energy(sigma->0) = 430.74621001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 104) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.3852132E+00 (-0.4679820E-02)
number of electron 136.0000047 magnetization 1.7076144
augmentation part -8.3362010 magnetization -0.3410421
Broyden mixing:
rms(total) = 0.41464E+01 rms(broyden)= 0.41464E+01
rms(prec ) = 0.41504E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7002
2.3263 2.0167 1.5220 1.5220 1.4972 1.3038 1.3038 1.1340 1.1340 0.9930
0.9930 0.8792 0.8792 0.7042 0.7042 0.0840 0.0840 0.0080 0.0024 0.0000
0.0320 0.0924 0.0924 0.8044 0.8044 0.7708 0.5043 0.5043 0.6438 0.6438
0.5385 0.5385 0.2163 0.3656 0.3656 0.3830 0.4507 0.4507 0.6344 0.6344
0.5841 0.5841 0.5840 0.4958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3414.29823946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.25220230
PAW double counting = 1672613.48250247 -1672065.14145960
entropy T*S EENTRO = 0.03577118
eigenvalues EBANDS = -729.76634660
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 431.14259516 eV
energy without entropy = 431.10682397 energy(sigma->0) = 431.13067143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 105) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.5566382E+00 (-0.2064506E-02)
number of electron 136.0000047 magnetization 1.9029304
augmentation part -8.3351132 magnetization -0.1648292
Broyden mixing:
rms(total) = 0.42692E+01 rms(broyden)= 0.42692E+01
rms(prec ) = 0.42729E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6886
2.1889 1.7174 1.5647 1.5647 1.4461 1.2300 1.2300 1.2389 0.9491 0.9491
0.8681 0.8681 0.6266 0.6266 0.8393 0.8393 0.0038 0.0005 0.0016 0.0136
0.0731 0.0731 0.1558 0.1558 0.2027 0.7609 0.6506 0.6506 0.5496 0.5496
0.4690 0.4690 0.6583 0.3759 0.4066 0.5029 0.5029 0.4969 0.5370 0.5370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3413.96543238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.51502453
PAW double counting = 1672896.87422843 -1672348.83913684
entropy T*S EENTRO = 0.03632071
eigenvalues EBANDS = -730.08756785
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 430.58595700 eV
energy without entropy = 430.54963629 energy(sigma->0) = 430.57385009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 106) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) : 0.1206391E+01 (-0.8942106E-01)
number of electron 136.0000046 magnetization 1.9564454
augmentation part -8.2998138 magnetization 0.0863147
Broyden mixing:
rms(total) = 0.42601E+01 rms(broyden)= 0.42600E+01
rms(prec ) = 0.42610E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6909
2.2264 1.6210 1.6210 1.4305 1.4305 1.4418 1.2700 1.2700 0.9794 0.9794
0.9003 0.9003 0.6340 0.6340 0.8502 0.8502 0.0094 0.0094 0.0049 0.0005
0.0758 0.0758 0.2076 0.2076 0.1891 0.1891 0.7737 0.6643 0.6643 0.5591
0.5591 0.4794 0.4794 0.6700 0.4811 0.4811 0.4271 0.5526 0.5526 0.4826
0.4942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3413.29973264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.48233926
PAW double counting = 1678645.79876832 -1678097.77121702
entropy T*S EENTRO = 0.04026010
eigenvalues EBANDS = -730.57596078
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 431.79234818 eV
energy without entropy = 431.75208808 energy(sigma->0) = 431.77892815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 107) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.1640277E+01 (-0.3473253E-01)
number of electron 136.0000046 magnetization 1.9655495
augmentation part -8.3146114 magnetization -0.0264222
Broyden mixing:
rms(total) = 0.35876E+01 rms(broyden)= 0.35876E+01
rms(prec ) = 0.35896E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6978
2.2250 1.8431 1.6062 1.6062 1.4817 1.2783 1.1917 1.1917 1.0634 1.0634
0.8852 0.8852 0.8558 0.8558 0.5784 0.5784 0.0112 0.0112 0.0047 0.0004
0.0723 0.0723 0.8008 0.8008 0.1326 0.6564 0.6564 0.2122 0.1983 0.5561
0.5561 0.3072 0.4422 0.4422 0.5917 0.5917 0.4022 0.5383 0.5383 0.5017
0.5017 0.5210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3412.44411203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.22946544
PAW double counting = 1682554.26133426 -1682006.17661384
entropy T*S EENTRO = 0.04028533
eigenvalues EBANDS = -731.38192653
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 430.15207122 eV
energy without entropy = 430.11178589 energy(sigma->0) = 430.13864278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 108) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.2539106E+01 (-0.2029543E-01)
number of electron 136.0000046 magnetization 1.9871930
augmentation part -8.3038323 magnetization -0.0365607
Broyden mixing:
rms(total) = 0.36382E+01 rms(broyden)= 0.36382E+01
rms(prec ) = 0.36397E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7105
2.2128 1.9549 1.6331 1.6331 1.4635 1.3173 1.3173 1.1035 1.1035 1.0902
0.8867 0.8867 0.8821 0.8821 0.5561 0.5561 0.7984 0.7984 0.7172 0.7172
0.0060 0.0234 0.0001 0.0022 0.0795 0.0795 0.3419 0.3419 0.1611 0.2101
0.5898 0.5898 0.5102 0.5102 0.5829 0.5829 0.4079 0.4079 0.4840 0.4840
0.5625 0.5625 0.5189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3411.66963676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.82773862
PAW double counting = 1687210.63668562 -1686662.51697157
entropy T*S EENTRO = 0.04143908
eigenvalues EBANDS = -732.13338235
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 427.61296486 eV
energy without entropy = 427.57152578 energy(sigma->0) = 427.59915183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 109) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.5404233E+00 (-0.3012750E-01)
number of electron 136.0000046 magnetization 1.9982528
augmentation part -8.3183180 magnetization 0.0768738
Broyden mixing:
rms(total) = 0.34746E+01 rms(broyden)= 0.34746E+01
rms(prec ) = 0.34765E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7144
2.2149 1.9129 1.6708 1.6708 1.4647 1.4647 1.4279 1.0697 1.0697 1.1570
0.8918 0.8918 0.9127 0.9127 0.5642 0.5642 0.0048 0.0025 0.0002 0.0154
0.0822 0.0822 0.1536 0.1676 0.1676 0.8180 0.8180 0.7929 0.7929 0.5968
0.5968 0.4854 0.4854 0.3687 0.3687 0.4263 0.4263 0.5899 0.5899 0.5493
0.5493 0.5105 0.5654 0.5654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3411.44796673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.34913316
PAW double counting = 1693746.32412270 -1693198.20885414
entropy T*S EENTRO = 0.03727321
eigenvalues EBANDS = -732.36546983
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 427.07254152 eV
energy without entropy = 427.03526831 energy(sigma->0) = 427.06011712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 110) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.4595165E+00 (-0.5744709E-02)
number of electron 136.0000046 magnetization 2.0157279
augmentation part -8.3217825 magnetization 0.1412382
Broyden mixing:
rms(total) = 0.35921E+01 rms(broyden)= 0.35921E+01
rms(prec ) = 0.35939E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7208
2.2508 2.1021 1.4858 1.4858 1.4686 1.2560 1.2560 1.1693 0.9098 0.9098
0.9519 0.9519 0.6454 0.6454 0.0712 0.0712 0.0329 0.0076 0.0025 0.0001
0.8773 0.6437 0.6437 0.2192 0.7084 0.7084 0.2712 0.5329 0.5329 0.4600
0.4600 0.6525 0.6525 0.6081 0.6081 0.4617 0.4617 0.5929 0.5309 0.5309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3411.31674155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.76642566
PAW double counting = 1698884.24145716 -1698336.15650026
entropy T*S EENTRO = 0.03633607
eigenvalues EBANDS = -732.50767025
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 426.61302498 eV
energy without entropy = 426.57668892 energy(sigma->0) = 426.60091296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 111) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.4463525E+01 (-0.1226088E+01)
number of electron 136.0000043 magnetization 2.0850751
augmentation part -8.5257478 magnetization 0.3041165
Broyden mixing:
rms(total) = 0.29649E+01 rms(broyden)= 0.29647E+01
rms(prec ) = 0.29850E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7171
2.2897 2.1770 1.4913 1.4913 1.5062 1.2197 1.2197 1.1466 0.9160 0.9160
0.9865 0.9865 0.6979 0.6979 0.0089 0.0025 0.0001 0.0509 0.0509 0.0901
0.0901 0.7016 0.7016 0.2624 0.5131 0.5131 0.7563 0.7563 0.7543 0.6637
0.6637 0.4605 0.4605 0.3566 0.6026 0.6026 0.4504 0.4504 0.5986 0.5485
0.5485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3411.77098481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.12996997
PAW double counting = 1741167.74277064 -1740619.66896349
entropy T*S EENTRO = 0.01139650
eigenvalues EBANDS = -733.11731788
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 422.14950045 eV
energy without entropy = 422.13810396 energy(sigma->0) = 422.14570162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 112) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) : 0.2840139E+01 (-0.1174910E+01)
number of electron 136.0000044 magnetization 2.1212241
augmentation part -8.4268279 magnetization 0.3022289
Broyden mixing:
rms(total) = 0.28227E+01 rms(broyden)= 0.28227E+01
rms(prec ) = 0.28291E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7194
2.3403 2.1779 1.4566 1.4566 1.5485 1.3292 0.9529 0.9529 1.1781 1.0668
1.0668 0.7874 0.7874 1.0337 0.0678 0.0678 0.0419 0.0083 0.0025 0.0001
0.4804 0.4804 0.5555 0.5555 0.8417 0.8417 0.1844 0.2353 0.5439 0.5439
0.6527 0.6527 0.6745 0.4493 0.4493 0.5778 0.5778 0.4547 0.4547 0.6019
0.5426 0.5426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3411.68203770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.13291127
PAW double counting = 1742402.44936762 -1741854.38509998
entropy T*S EENTRO = 0.04039761
eigenvalues EBANDS = -732.38264590
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 424.98963984 eV
energy without entropy = 424.94924223 energy(sigma->0) = 424.97617397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 113) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.1497161E+01 (-0.2212906E+00)
number of electron 136.0000045 magnetization 2.0898955
augmentation part -8.3739525 magnetization 0.4244770
Broyden mixing:
rms(total) = 0.27973E+01 rms(broyden)= 0.27973E+01
rms(prec ) = 0.28004E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7248
2.3026 2.1687 1.4782 1.4782 1.5448 1.3267 1.1821 1.1821 1.0009 1.0009
1.0338 1.0338 0.7828 0.7828 0.5554 0.5554 0.0698 0.0698 0.0408 0.0080
0.0025 0.0001 0.8597 0.8195 0.8195 0.5404 0.5404 0.1906 0.2519 0.5565
0.5565 0.4564 0.4564 0.6399 0.6399 0.6166 0.6166 0.3955 0.4610 0.4610
0.5972 0.5464 0.5464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3411.84568549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.79923981
PAW double counting = 1735390.83808607 -1734842.75725495
entropy T*S EENTRO = 0.03631690
eigenvalues EBANDS = -732.06799117
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 426.48680101 eV
energy without entropy = 426.45048412 energy(sigma->0) = 426.47469538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 114) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.1787416E+03 (-0.1594038E+03)
number of electron 136.0000044 magnetization 2.0924263
augmentation part -8.3491462 magnetization -0.4988324
Broyden mixing:
rms(total) = 0.84543E+03 rms(broyden)= 0.84543E+03
rms(prec ) = 0.84543E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7100
2.3183 2.1835 1.4802 1.4802 1.5650 1.3396 1.0020 1.0020 1.1757 1.1235
1.0632 1.0632 0.7798 0.7798 0.5632 0.5632 0.0697 0.0697 0.0409 0.0079
0.0025 0.0001 0.0001 0.8336 0.8336 0.5472 0.5472 0.1910 0.8063 0.2522
0.5544 0.5544 0.4529 0.4529 0.6345 0.6345 0.6169 0.6169 0.3954 0.4655
0.4655 0.6042 0.5544 0.5544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3412.39406122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.33709137
PAW double counting = 1726298.04548901 -1725750.92940311
entropy T*S EENTRO = 0.02379803
eigenvalues EBANDS = -910.74611148
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 247.74518933 eV
energy without entropy = 247.72139130 energy(sigma->0) = 247.73725665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 115) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) : 0.1946241E+03 (-0.1695055E+03)
number of electron 136.0000046 magnetization 1.8748422
augmentation part -8.1853040 magnetization -3.2310632
Broyden mixing:
rms(total) = 0.34998E+01 rms(broyden)= 0.34811E+01
rms(prec ) = 0.34930E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6905
2.2594 1.7163 1.7163 1.4484 1.2365 1.2365 1.1493 1.1493 1.1418 0.7932
0.7932 0.6682 0.6682 0.9702 0.9702 0.9713 0.0770 0.0681 0.0681 0.0245
0.0034 0.0040 0.0040 0.0001 0.2197 0.4952 0.4952 0.3616 0.6136 0.6136
0.6904 0.6557 0.6557 0.4155 0.5554 0.5554 0.5769 0.5769 0.4750 0.5256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3411.35393302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.37506174
PAW double counting = 1730825.29665732 -1730277.31215207
entropy T*S EENTRO = 0.01724131
eigenvalues EBANDS = -721.98603852
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 442.36928273 eV
energy without entropy = 442.35204143 energy(sigma->0) = 442.36353563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 116) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1041862E+02 (-0.4546142E+01)
number of electron 136.0000043 magnetization 2.1395218
augmentation part -8.2674818 magnetization -1.0161477
Broyden mixing:
rms(total) = 0.33480E+01 rms(broyden)= 0.33471E+01
rms(prec ) = 0.33521E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6830
2.1651 1.8236 1.8236 1.2380 1.2380 1.2802 1.1403 1.1403 0.8702 0.8702
1.1257 0.7124 0.7124 0.9869 0.9132 0.9132 0.2427 0.2427 0.0507 0.0507
0.0468 0.0138 0.0029 0.0029 0.0001 0.2047 0.6894 0.6555 0.6555 0.5166
0.5166 0.5995 0.5995 0.3480 0.5121 0.5121 0.4212 0.4740 0.5806 0.5550
0.5550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3414.04228323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.12473095
PAW double counting = 1735620.91903245 -1735072.85071933
entropy T*S EENTRO = 0.01202911
eigenvalues EBANDS = -727.04523400
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 431.95066353 eV
energy without entropy = 431.93863441 energy(sigma->0) = 431.94665382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 117) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.6120501E+01 (-0.2209594E+01)
number of electron 136.0000043 magnetization 2.0441264
augmentation part -8.3746472 magnetization -0.8773621
Broyden mixing:
rms(total) = 0.31145E+01 rms(broyden)= 0.31144E+01
rms(prec ) = 0.31229E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6864
2.1604 1.8398 1.8398 1.2327 1.2327 1.2790 1.2021 1.2021 0.8894 0.8894
1.1385 0.7095 0.7095 0.9950 0.4093 0.4093 0.9136 0.9136 0.0128 0.0155
0.0155 0.0017 0.0001 0.0581 0.0581 0.1942 0.6922 0.6133 0.6133 0.4907
0.4907 0.6147 0.6147 0.5431 0.5431 0.3405 0.3904 0.3904 0.4738 0.5760
0.5605 0.5605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3412.96876454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.67874174
PAW double counting = 1708956.76035904 -1708408.61789383
entropy T*S EENTRO = 0.02084511
eigenvalues EBANDS = -730.76821079
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 425.83016272 eV
energy without entropy = 425.80931761 energy(sigma->0) = 425.82321435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 118) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.7840170E+00 (-0.3681537E+00)
number of electron 136.0000044 magnetization 2.0426796
augmentation part -8.4025363 magnetization -0.1767976
Broyden mixing:
rms(total) = 0.32311E+01 rms(broyden)= 0.32310E+01
rms(prec ) = 0.32389E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6998
2.1578 1.9783 1.9783 1.3134 1.3134 0.9074 0.9074 1.2864 1.1352 1.1352
1.1670 0.6691 0.6691 1.0184 0.4637 0.4637 0.0563 0.0563 0.0182 0.0182
0.0108 0.0019 0.0001 0.9185 0.9185 0.1932 0.6512 0.6512 0.3429 0.3581
0.4804 0.4804 0.5956 0.5956 0.5760 0.5760 0.6924 0.4670 0.5894 0.5894
0.5870 0.5519 0.5519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3415.36868588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.52206293
PAW double counting = 1704930.13832601 -1704382.02559447
entropy T*S EENTRO = 0.02765194
eigenvalues EBANDS = -728.71802438
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 426.61417975 eV
energy without entropy = 426.58652782 energy(sigma->0) = 426.60496244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 119) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) : 0.2688590E+02 (-0.1002049E+03)
number of electron 136.0000044 magnetization 2.0128343
augmentation part -8.3693905 magnetization -0.1319233
Broyden mixing:
rms(total) = 0.36076E+01 rms(broyden)= 0.36076E+01
rms(prec ) = 0.36115E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6896
2.1622 2.0154 2.0154 1.3148 1.3148 0.9132 0.9132 1.1144 1.1144 1.2191
1.1425 0.6573 0.6573 0.9965 0.9565 0.9565 0.4679 0.4679 0.0570 0.0570
0.0109 0.0163 0.0163 0.0021 0.0001 0.6220 0.6220 0.1734 0.2450 0.7012
0.6286 0.6286 0.5734 0.5734 0.4888 0.4888 0.3554 0.4143 0.4143 0.5841
0.5841 0.5836 0.5522 0.5522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3415.84224449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.96463576
PAW double counting = 1712776.19866847 -1712203.31898609
entropy T*S EENTRO = 0.02115694
eigenvalues EBANDS = -726.67644464
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 453.50008389 eV
energy without entropy = 453.47892696 energy(sigma->0) = 453.49303158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 120) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) :-0.2663243E+02 (-0.7071443E+00)
number of electron 136.0000044 magnetization 2.0113760
augmentation part -8.3980834 magnetization 0.2810490
Broyden mixing:
rms(total) = 0.27408E+01 rms(broyden)= 0.27408E+01
rms(prec ) = 0.27496E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6675
2.2089 2.0144 2.0144 1.1937 1.1937 0.7288 0.7288 1.1512 1.0196 1.0196
0.7679 0.7679 0.7224 0.7224 0.9718 0.9001 0.9001 0.4308 0.4308 0.0596
0.0596 0.0154 0.0069 0.0069 0.0001 0.0067 0.6791 0.6791 0.6015 0.6015
0.2062 0.3276 0.3276 0.3066 0.4343 0.4343 0.4987 0.4987 0.4603 0.6019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3416.43434428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.95750595
PAW double counting = 1716239.58621814 -1715691.49923247
entropy T*S EENTRO = 0.02799394
eigenvalues EBANDS = -727.93804179
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 426.86765706 eV
energy without entropy = 426.83966311 energy(sigma->0) = 426.85832574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 121) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.3707795E+01 (-0.1004570E+01)
number of electron 136.0000044 magnetization 2.0099268
augmentation part -8.4305924 magnetization 0.8846217
Broyden mixing:
rms(total) = 0.45641E+01 rms(broyden)= 0.45641E+01
rms(prec ) = 0.45769E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6529
2.2030 2.0073 2.0073 1.2384 1.2384 0.7192 0.7192 1.1304 1.0098 1.0098
0.7717 0.7717 0.7105 0.7105 0.9541 0.9335 0.9128 0.4310 0.4310 0.0569
0.0569 0.0162 0.0037 0.0037 0.0001 0.0319 0.0319 0.6835 0.6835 0.6096
0.6096 0.2112 0.3179 0.3179 0.2897 0.4273 0.4273 0.4985 0.4985 0.4790
0.6027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3415.18381290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.59903494
PAW double counting = 1723230.80563105 -1722683.15574546
entropy T*S EENTRO = 0.00600996
eigenvalues EBANDS = -731.79575559
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 423.15986159 eV
energy without entropy = 423.15385163 energy(sigma->0) = 423.15785827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 122) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.3300584E+01 (-0.9290267E+00)
number of electron 136.0000044 magnetization 1.9645572
augmentation part -8.4034208 magnetization 0.3504645
Broyden mixing:
rms(total) = 0.25534E+01 rms(broyden)= 0.25534E+01
rms(prec ) = 0.25648E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6574
2.1980 2.0337 2.0337 1.2543 1.2543 0.7821 0.7821 1.1688 1.0544 1.0544
0.7770 0.7770 0.7376 0.7376 0.9019 0.8872 0.8872 0.4361 0.4361 0.0628
0.0628 0.0152 0.0046 0.0046 0.0001 0.0129 0.0881 0.3573 0.3573 0.2135
0.6735 0.6735 0.3313 0.3313 0.4290 0.4290 0.5912 0.5912 0.5621 0.5621
0.5329 0.5329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3415.33714905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.21652021
PAW double counting = 1726380.80573279 -1725832.72480225
entropy T*S EENTRO = 0.02748136
eigenvalues EBANDS = -729.17686614
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 426.46044597 eV
energy without entropy = 426.43296461 energy(sigma->0) = 426.45128552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 123) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.6088735E+00 (-0.7528484E-01)
number of electron 136.0000044 magnetization 1.8504299
augmentation part -8.4133602 magnetization 0.3607124
Broyden mixing:
rms(total) = 0.24947E+01 rms(broyden)= 0.24947E+01
rms(prec ) = 0.25072E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6738
2.1031 2.1031 2.0163 1.2497 1.2497 1.0307 1.0307 0.8069 0.8069 1.1136
1.1136 1.1332 1.0756 0.7580 0.7580 0.8687 0.5209 0.5209 0.4479 0.4479
0.0109 0.0057 0.0057 0.0001 0.0139 0.0633 0.0633 0.0868 0.7605 0.7088
0.7088 0.6410 0.6410 0.2146 0.5806 0.4840 0.4840 0.2852 0.5031 0.3165
0.4227 0.4227 0.3941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3416.27186110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.55485937
PAW double counting = 1731280.58767189 -1730732.53274659
entropy T*S EENTRO = 0.02761762
eigenvalues EBANDS = -728.26907248
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 427.06931945 eV
energy without entropy = 427.04170183 energy(sigma->0) = 427.06011357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 124) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.8664906E+00 (-0.3488460E-01)
number of electron 136.0000045 magnetization 1.7540572
augmentation part -8.4091279 magnetization 0.3428885
Broyden mixing:
rms(total) = 0.23641E+01 rms(broyden)= 0.23641E+01
rms(prec ) = 0.23783E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6939
2.4816 2.1090 1.7390 1.4037 1.4037 1.3355 1.3355 1.0408 1.0408 1.0502
1.0502 0.7521 0.7521 0.6646 0.6646 0.8861 0.8861 0.7679 0.7679 0.4219
0.4219 0.0174 0.0174 0.0110 0.0000 0.0019 0.0648 0.0648 0.0870 0.7047
0.7047 0.2145 0.6068 0.6068 0.5591 0.5591 0.5112 0.5112 0.4350 0.4350
0.3007 0.4010 0.4010 0.3403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3416.35494717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.49081139
PAW double counting = 1737544.75951724 -1736996.78632417
entropy T*S EENTRO = 0.02336819
eigenvalues EBANDS = -728.29756211
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 427.93581005 eV
energy without entropy = 427.91244186 energy(sigma->0) = 427.92802065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 125) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.9003384E+00 (-0.2258878E-01)
number of electron 136.0000046 magnetization 1.7934149
augmentation part -8.3977414 magnetization 0.4126986
Broyden mixing:
rms(total) = 0.23708E+01 rms(broyden)= 0.23708E+01
rms(prec ) = 0.23850E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6997
1.9693 1.7519 1.6051 1.6051 1.4480 1.4480 0.9543 0.9543 1.1168 1.1168
1.0424 0.8812 0.8291 0.8291 0.5998 0.5998 0.7459 0.7459 0.0261 0.0261
0.0086 0.0009 0.0001 0.0930 0.1837 0.2361 0.2361 0.5838 0.5838 0.3383
0.4052 0.4052 0.6747 0.6747 0.5930 0.5930 0.4825 0.4825 0.5638 0.5547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3416.39582102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.50207669
PAW double counting = 1742376.66146179 -1741828.73110735
entropy T*S EENTRO = 0.02450055
eigenvalues EBANDS = -728.30337835
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 428.83614841 eV
energy without entropy = 428.81164785 energy(sigma->0) = 428.82798156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 126) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.8124979E+00 (-0.4650045E-01)
number of electron 136.0000045 magnetization 1.7951108
augmentation part -8.4122037 magnetization 0.5672993
Broyden mixing:
rms(total) = 0.24219E+01 rms(broyden)= 0.24219E+01
rms(prec ) = 0.24405E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6951
1.9776 1.8211 1.8211 1.4565 1.4565 1.4357 0.9824 0.9824 1.1165 1.1165
1.0558 0.8823 0.8152 0.8152 0.7734 0.7734 0.5990 0.5990 0.0493 0.0299
0.0299 0.0054 0.0000 0.1679 0.1679 0.0877 0.7386 0.5834 0.5834 0.2634
0.2634 0.3751 0.3751 0.3711 0.5963 0.5963 0.4974 0.4974 0.5444 0.5975
0.5975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3416.60884257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.63477077
PAW double counting = 1739290.62525108 -1738742.89636501
entropy T*S EENTRO = 0.01336750
eigenvalues EBANDS = -728.55755923
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 428.02365046 eV
energy without entropy = 428.01028296 energy(sigma->0) = 428.01919463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 127) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.7291938E-01 (-0.4684654E-02)
number of electron 136.0000045 magnetization 1.7939157
augmentation part -8.4151152 magnetization 0.5836793
Broyden mixing:
rms(total) = 0.24279E+01 rms(broyden)= 0.24279E+01
rms(prec ) = 0.24470E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6842
1.9504 1.8686 1.8686 1.4614 1.4614 1.4072 0.9778 0.9778 1.1144 1.1144
1.0853 0.9133 0.5999 0.5999 0.8133 0.8133 0.7758 0.7758 0.1103 0.1103
0.1437 0.1437 0.0226 0.0109 0.0049 0.0000 0.0828 0.2558 0.2558 0.7446
0.5754 0.5754 0.3907 0.3907 0.3974 0.6057 0.6057 0.4968 0.5188 0.5188
0.5984 0.5984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3416.60485315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.64447997
PAW double counting = 1739209.53858219 -1738661.82707403
entropy T*S EENTRO = 0.01261792
eigenvalues EBANDS = -728.60663134
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 427.95073109 eV
energy without entropy = 427.93811317 energy(sigma->0) = 427.94652511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 128) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.2189633E+00 (-0.6728103E-02)
number of electron 136.0000046 magnetization 1.7914460
augmentation part -8.4082951 magnetization 0.4984753
Broyden mixing:
rms(total) = 0.24297E+01 rms(broyden)= 0.24297E+01
rms(prec ) = 0.24469E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6783
1.8910 1.8615 1.8615 1.4933 1.4933 1.4805 0.9746 0.9746 1.1196 1.1196
1.0837 0.9056 0.8134 0.8134 0.7665 0.7665 0.2551 0.2551 0.4850 0.4850
0.0546 0.0230 0.0058 0.0058 0.0000 0.0780 0.1912 0.1912 0.7365 0.5790
0.5790 0.4604 0.4604 0.2576 0.3010 0.3564 0.6176 0.6176 0.6060 0.6060
0.5136 0.5136 0.5151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3416.66195143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.74799995
PAW double counting = 1739230.23491842 -1738682.42503116
entropy T*S EENTRO = 0.01682377
eigenvalues EBANDS = -728.32963476
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 428.16969437 eV
energy without entropy = 428.15287059 energy(sigma->0) = 428.16408644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 129) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.5986125E+00 (-0.2326519E-01)
number of electron 136.0000046 magnetization 1.8262737
augmentation part -8.3952870 magnetization 0.3877335
Broyden mixing:
rms(total) = 0.24338E+01 rms(broyden)= 0.24338E+01
rms(prec ) = 0.24476E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6860
1.9529 1.8926 1.8926 1.5898 1.5898 1.2428 1.2428 0.9762 0.9762 1.0499
1.0499 0.9936 0.5152 0.5152 0.6585 0.6585 0.7956 0.7956 0.7774 0.7774
0.2172 0.2172 0.0169 0.0169 0.0086 0.0217 0.0000 0.0767 0.1962 0.1962
0.2486 0.5545 0.5545 0.3604 0.3604 0.6351 0.6351 0.5242 0.5242 0.5191
0.5191 0.6452 0.5818 0.6106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3416.59265258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.57222068
PAW double counting = 1739192.51948673 -1738644.58064030
entropy T*S EENTRO = 0.02481164
eigenvalues EBANDS = -728.11304737
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 428.76830691 eV
energy without entropy = 428.74349527 energy(sigma->0) = 428.76003637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 130) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) :-0.3940636E+00 (-0.1858209E-01)
number of electron 136.0000046 magnetization 1.8494027
augmentation part -8.4042885 magnetization 0.4462663
Broyden mixing:
rms(total) = 0.24001E+01 rms(broyden)= 0.24001E+01
rms(prec ) = 0.24165E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6714
2.0234 2.0234 1.5634 1.5634 1.4528 1.4528 1.0328 1.0328 0.9382 0.9382
0.8362 0.8362 0.6647 0.6647 0.1867 0.1867 0.0168 0.0264 0.0067 0.0032
0.0001 0.0710 0.7243 0.7243 0.7768 0.1478 0.5079 0.5079 0.6836 0.6836
0.2689 0.2689 0.3650 0.3650 0.6418 0.5248 0.5248 0.5685 0.5249 0.5249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3416.45062714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.63001538
PAW double counting = 1739564.87840900 -1739017.07342296
entropy T*S EENTRO = 0.01978042
eigenvalues EBANDS = -728.45245012
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 428.37424328 eV
energy without entropy = 428.35446286 energy(sigma->0) = 428.36764981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 131) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.2541306E+00 (-0.8945237E-02)
number of electron 136.0000046 magnetization 1.8597082
augmentation part -8.3913036 magnetization 0.3537581
Broyden mixing:
rms(total) = 0.23130E+01 rms(broyden)= 0.23130E+01
rms(prec ) = 0.23273E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6683
1.9231 1.9231 1.5630 1.5630 1.5633 1.5633 0.9338 0.9338 1.0230 1.0230
0.8306 0.8306 0.6583 0.6583 0.2152 0.2152 0.0161 0.0335 0.0076 0.0076
0.0001 0.0710 0.7207 0.7207 0.7887 0.1559 0.4769 0.4769 0.2561 0.2561
0.6942 0.6942 0.6476 0.6476 0.3873 0.3873 0.4688 0.4688 0.5769 0.5101
0.5101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3415.46428747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.82225616
PAW double counting = 1742723.08903919 -1742175.32653929
entropy T*S EENTRO = 0.02635116
eigenvalues EBANDS = -729.46476425
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 428.12011266 eV
energy without entropy = 428.09376150 energy(sigma->0) = 428.11132894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 132) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.7602777E+00 (-0.1609050E-01)
number of electron 136.0000045 magnetization 1.8613532
augmentation part -8.3930522 magnetization 0.3938702
Broyden mixing:
rms(total) = 0.22815E+01 rms(broyden)= 0.22815E+01
rms(prec ) = 0.22951E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6686
1.8242 1.7547 1.7547 1.4268 1.4268 1.4952 1.1612 1.1612 0.6857 0.6857
0.8454 0.8454 0.8800 0.8800 0.7112 0.7112 0.1954 0.1954 0.0325 0.0061
0.0022 0.0000 0.0863 0.0863 0.1454 0.7377 0.7377 0.7510 0.4805 0.4805
0.2441 0.2967 0.3470 0.3470 0.6684 0.6684 0.6430 0.5208 0.5208 0.5798
0.5298 0.5298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3415.77671639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.84300845
PAW double counting = 1743309.68167407 -1742761.75041452
entropy T*S EENTRO = 0.02605169
eigenvalues EBANDS = -729.06032094
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 427.35983493 eV
energy without entropy = 427.33378324 energy(sigma->0) = 427.35115103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 133) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.1302327E+01 (-0.2470231E-01)
number of electron 136.0000045 magnetization 1.8359670
augmentation part -8.4047146 magnetization 0.4659539
Broyden mixing:
rms(total) = 0.22545E+01 rms(broyden)= 0.22545E+01
rms(prec ) = 0.22706E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6913
1.7276 1.7276 1.6740 1.6740 1.6329 1.6329 1.4352 1.1244 1.1244 0.8428
0.8428 0.6792 0.6792 0.8434 0.8434 0.7980 0.7980 0.7167 0.7167 0.2647
0.2647 0.0340 0.0091 0.0052 0.0052 0.0000 0.0832 0.1376 0.4424 0.4424
0.2636 0.2636 0.3621 0.3621 0.6626 0.6626 0.5132 0.5132 0.6217 0.6217
0.6221 0.5467 0.5082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3415.64347897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.73267861
PAW double counting = 1740259.96969377 -1739712.11146688
entropy T*S EENTRO = 0.02069743
eigenvalues EBANDS = -729.52782808
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 426.05750813 eV
energy without entropy = 426.03681070 energy(sigma->0) = 426.05060899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 134) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.1739780E+00 (-0.1020907E-01)
number of electron 136.0000045 magnetization 1.8102375
augmentation part -8.4066512 magnetization 0.4370863
Broyden mixing:
rms(total) = 0.22208E+01 rms(broyden)= 0.22208E+01
rms(prec ) = 0.22366E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6982
1.6736 1.6736 1.8520 1.8520 1.7640 1.7640 1.4507 1.1223 1.1223 0.6941
0.6941 0.7797 0.7797 0.8680 0.8680 0.8733 0.2219 0.2219 0.0143 0.0288
0.0288 0.0031 0.0000 0.8437 0.0841 0.7138 0.7138 0.1463 0.2365 0.2365
0.4287 0.4287 0.3630 0.3630 0.6659 0.6659 0.5301 0.5301 0.5030 0.5030
0.6137 0.6137 0.5939 0.5939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3415.52203746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.09832568
PAW double counting = 1741801.41313568 -1741253.45879196
entropy T*S EENTRO = 0.02167462
eigenvalues EBANDS = -729.55469451
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 425.88353017 eV
energy without entropy = 425.86185555 energy(sigma->0) = 425.87630530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 135) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1111010E+00 (-0.2941250E-02)
number of electron 136.0000045 magnetization 1.6734336
augmentation part -8.4079786 magnetization 0.3301674
Broyden mixing:
rms(total) = 0.22250E+01 rms(broyden)= 0.22250E+01
rms(prec ) = 0.22407E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6792
1.7960 1.7960 1.9661 1.5810 1.5810 1.2262 1.2262 1.0862 1.0862 0.6776
0.6776 0.5758 0.5758 0.0074 0.0074 0.0000 0.0158 0.1763 0.1763 0.8842
0.1031 0.7894 0.7894 0.1517 0.7089 0.7089 0.2535 0.2535 0.3608 0.3608
0.6051 0.6051 0.3990 0.6261 0.6261 0.5708 0.5708 0.5961 0.4857 0.4857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3415.36364094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.17345631
PAW double counting = 1743126.97285069 -1742579.01527252
entropy T*S EENTRO = 0.02178149
eigenvalues EBANDS = -729.75240268
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 425.77242919 eV
energy without entropy = 425.75064770 energy(sigma->0) = 425.76516869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 136) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.2261866E+00 (-0.3803777E-01)
number of electron 136.0000045 magnetization 1.5802756
augmentation part -8.3922561 magnetization 0.3855184
Broyden mixing:
rms(total) = 0.20743E+01 rms(broyden)= 0.20742E+01
rms(prec ) = 0.20899E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6860
1.8667 1.8667 1.8941 1.6049 1.6049 1.1939 1.1939 1.0714 1.0714 0.8184
0.8184 0.6253 0.6253 0.0074 0.0074 0.0000 0.0175 0.2088 0.2088 0.8661
0.8147 0.8147 0.0945 0.1357 0.2353 0.2542 0.2542 0.7212 0.7212 0.6107
0.6107 0.6408 0.6408 0.3973 0.3973 0.5819 0.5819 0.4999 0.4999 0.5560
0.4926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3414.67530183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.92888666
PAW double counting = 1748639.48494864 -1748091.50796763
entropy T*S EENTRO = 0.02003758
eigenvalues EBANDS = -730.47678376
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 425.99861581 eV
energy without entropy = 425.97857823 energy(sigma->0) = 425.99193662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 137) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.1160394E+00 (-0.4548468E-01)
number of electron 136.0000045 magnetization 1.6466255
augmentation part -8.3966374 magnetization 0.6033160
Broyden mixing:
rms(total) = 0.21553E+01 rms(broyden)= 0.21553E+01
rms(prec ) = 0.21717E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6913
1.8256 1.8256 1.9199 1.5744 1.5744 1.3214 1.3214 0.9654 0.9654 1.0669
1.0669 0.6177 0.6177 0.1025 0.1794 0.1794 0.0000 0.0059 0.0059 0.0481
0.0936 0.8452 0.8452 0.1406 0.2556 0.2556 0.7471 0.7471 0.6743 0.6743
0.7361 0.7361 0.4767 0.4767 0.4500 0.4500 0.5406 0.5406 0.4683 0.5702
0.5308 0.5979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3414.78959643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.62016446
PAW double counting = 1750394.96402775 -1749847.07478514
entropy T*S EENTRO = 0.01652986
eigenvalues EBANDS = -730.69600468
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 425.88257637 eV
energy without entropy = 425.86604651 energy(sigma->0) = 425.87706641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 138) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.1408056E+04 (-0.1179530E+04)
number of electron 136.0000045 magnetization -1.6449865
augmentation part -8.2210331 magnetization -7.2103480
Broyden mixing:
rms(total) = 0.49647E+03 rms(broyden)= 0.49647E+03
rms(prec ) = 0.49647E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6808
1.8327 1.8327 1.9200 1.6771 1.6771 1.3704 1.3704 0.9647 0.9647 1.0335
1.0335 0.6064 0.6064 0.0395 0.2015 0.2015 0.0069 0.0069 0.0014 0.0000
0.8376 0.8376 0.0551 0.1014 0.7490 0.7490 0.7787 0.6706 0.6706 0.1357
0.2516 0.2516 0.4714 0.4714 0.6935 0.4546 0.4546 0.6212 0.5567 0.5567
0.4583 0.5676 0.5308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3414.79360728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.75451804
PAW double counting = 1746858.91776591 -1746339.01225007
entropy T*S EENTRO = 0.00588452
eigenvalues EBANDS = -2110.61930785
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -982.17346334 eV
energy without entropy = -982.17934786 energy(sigma->0) = -982.17542485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 139) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.1475652E+04 (-0.2007862E+03)
number of electron 136.0000044 magnetization -0.3821151
augmentation part -8.0917455 magnetization -7.4701958
Broyden mixing:
rms(total) = 0.59318E+01 rms(broyden)= 0.59181E+01
rms(prec ) = 0.60190E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6795
1.9850 1.7904 1.7904 1.6844 1.6844 1.3899 1.3899 0.9492 0.9492 1.0249
1.0249 0.6118 0.6118 0.8662 0.8662 0.3669 0.3669 0.0092 0.0061 0.0016
0.0000 0.1297 0.1297 0.0417 0.0930 0.8383 0.6847 0.6847 0.7313 0.7313
0.1444 0.2657 0.2657 0.4768 0.4768 0.4424 0.4424 0.5638 0.5638 0.6250
0.6250 0.4624 0.5652 0.5454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3431.87353260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -205.73257487
PAW double counting = 1796636.90983585 -1796087.27165704
entropy T*S EENTRO = -0.00173568
eigenvalues EBANDS = -702.63452806
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 493.47837707 eV
energy without entropy = 493.48011275 energy(sigma->0) = 493.47895563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 140) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) : 0.5022146E+03 (-0.2602202E+02)
number of electron 136.0000047 magnetization 2.0073725
augmentation part -8.1006534 magnetization -4.7597126
Broyden mixing:
rms(total) = 0.53831E+01 rms(broyden)= 0.53823E+01
rms(prec ) = 0.54317E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6960
2.2285 1.7981 1.7981 1.3991 1.3991 1.2464 1.2464 1.0408 1.0408 1.0250
1.0250 0.5153 0.5153 0.8281 0.8281 0.2692 0.2692 0.0083 0.0002 0.0000
0.0866 0.0866 0.2078 0.2565 0.2565 0.8048 0.6161 0.6161 0.4816 0.4816
0.4636 0.4636 0.6768 0.6352 0.6352 0.4092 0.5912 0.5276 0.5276 0.5364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3434.78794806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -221.77576976
PAW double counting = 1846271.42779344 -1845201.27439860
entropy T*S EENTRO = 0.00478402
eigenvalues EBANDS = -701.98400502
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 995.69302547 eV
energy without entropy = 995.68824146 energy(sigma->0) = 995.69143080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 141) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.5286579E+03 (-0.6582148E+01)
number of electron 136.0000048 magnetization 2.8596023
augmentation part -8.2812250 magnetization -1.4929892
Broyden mixing:
rms(total) = 0.37685E+01 rms(broyden)= 0.37678E+01
rms(prec ) = 0.38074E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7052
1.7628 1.7628 1.9187 1.9187 1.5515 1.3392 1.3392 1.0705 1.0705 0.7628
0.7628 0.9636 0.9636 0.0081 0.0003 0.0000 0.0886 0.0886 0.2152 0.2152
0.7854 0.7854 0.7984 0.6294 0.6294 0.2655 0.2655 0.2096 0.3579 0.3579
0.7100 0.5157 0.5157 0.4091 0.4818 0.4818 0.6020 0.6020 0.6216 0.5564
0.5296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3432.52377082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -224.88644869
PAW double counting = 1807230.01443838 -1806682.72519843
entropy T*S EENTRO = 0.00342993
eigenvalues EBANDS = -706.92989024
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 467.03512960 eV
energy without entropy = 467.03169967 energy(sigma->0) = 467.03398629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 142) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.5308744E+01 (-0.4181366E+01)
number of electron 136.0000048 magnetization 3.5563455
augmentation part -8.2516394 magnetization 0.4819451
Broyden mixing:
rms(total) = 0.26267E+01 rms(broyden)= 0.26266E+01
rms(prec ) = 0.26644E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7019
2.1421 1.7531 1.7531 1.6670 1.6670 1.4345 1.3381 1.0780 1.0780 0.5351
0.5351 0.9313 0.9313 0.7362 0.7362 0.0465 0.0039 0.0020 0.0000 0.2022
0.2022 0.0811 0.6238 0.6238 0.7738 0.7738 0.2154 0.2154 0.7981 0.3029
0.3029 0.7126 0.4972 0.4972 0.4083 0.4879 0.4879 0.5983 0.5983 0.6297
0.5496 0.5296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3429.38341926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -230.13436039
PAW double counting = 1784120.57200789 -1783569.59532081
entropy T*S EENTRO = 0.02536296
eigenvalues EBANDS = -713.84045413
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 461.72638573 eV
energy without entropy = 461.70102277 energy(sigma->0) = 461.71793141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 143) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.8277417E+01 (-0.7534240E+00)
number of electron 136.0000048 magnetization 3.4567234
augmentation part -8.3090460 magnetization 0.8114589
Broyden mixing:
rms(total) = 0.34307E+01 rms(broyden)= 0.34306E+01
rms(prec ) = 0.34608E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7231
2.2794 1.8390 1.8390 1.6996 1.4653 1.4653 1.3849 1.0875 1.0875 1.0132
1.0132 0.3155 0.3155 0.9576 0.9576 0.0086 0.0006 0.0000 0.0947 0.0947
0.3215 0.3215 0.8392 0.8392 0.5576 0.5576 0.2356 0.2356 0.8556 0.2435
0.4040 0.4692 0.4692 0.5416 0.5416 0.7202 0.5358 0.5358 0.6265 0.6265
0.6301 0.5537 0.5119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3428.77051956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -233.95301992
PAW double counting = 1755072.27224902 -1754524.97244486
entropy T*S EENTRO = 0.02524374
eigenvalues EBANDS = -715.23510928
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 453.44896861 eV
energy without entropy = 453.42372487 energy(sigma->0) = 453.44055403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 144) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.4765048E+01 (-0.2362693E+00)
number of electron 136.0000045 magnetization 3.2516984
augmentation part -8.2594225 magnetization 0.5624923
Broyden mixing:
rms(total) = 0.25968E+01 rms(broyden)= 0.25965E+01
rms(prec ) = 0.26325E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7254
2.2687 1.9671 1.9671 1.7014 1.4429 1.4429 1.3788 1.0875 1.0875 0.5339
0.5339 0.8460 0.8460 0.9546 0.9546 0.8555 0.8555 0.2899 0.2899 0.0093
0.0000 0.0001 0.0974 0.0974 0.6132 0.6132 0.8198 0.1984 0.1984 0.2992
0.2992 0.7647 0.6023 0.6023 0.4709 0.4709 0.6251 0.6251 0.5748 0.5748
0.4916 0.4916 0.5375 0.5375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3426.27829878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -239.41246427
PAW double counting = 1757067.44587726 -1756519.57070464
entropy T*S EENTRO = 0.02508070
eigenvalues EBANDS = -717.60813891
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 448.68392083 eV
energy without entropy = 448.65884014 energy(sigma->0) = 448.67556060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 145) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.7261641E+01 (-0.3587668E+00)
number of electron 136.0000043 magnetization 4.1687028
augmentation part -8.3773278 magnetization 2.1883047
Broyden mixing:
rms(total) = 0.21211E+01 rms(broyden)= 0.21210E+01
rms(prec ) = 0.21752E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7195
2.1719 1.8792 1.8792 1.5412 1.5412 1.1270 1.1270 1.1237 1.1237 0.9509
0.9509 0.1894 0.1894 0.0286 0.0001 0.0001 0.0697 0.9774 0.1573 0.9030
0.6011 0.6011 0.4295 0.4295 0.7478 0.7478 0.8019 0.3070 0.3642 0.3642
0.3828 0.4031 0.7074 0.5072 0.5072 0.5847 0.5939 0.5939 0.5878 0.5878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3425.49555732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.37350052
PAW double counting = 1757294.88992705 -1756748.10171098
entropy T*S EENTRO = 0.00678192
eigenvalues EBANDS = -719.58622954
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 441.42228007 eV
energy without entropy = 441.41549815 energy(sigma->0) = 441.42001943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 146) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.1405698E+02 (-0.3652693E+01)
number of electron 136.0000039 magnetization 4.6352874
augmentation part -8.7327537 magnetization 1.4161600
Broyden mixing:
rms(total) = 0.40790E+01 rms(broyden)= 0.40779E+01
rms(prec ) = 0.41643E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7130
2.1541 1.8095 1.8095 1.5189 1.5189 1.2757 1.2757 1.2631 1.2631 0.8792
0.8792 0.9609 0.9609 0.1599 0.1599 0.0560 0.0001 0.0001 0.0858 0.1225
0.4600 0.4600 0.6169 0.6169 0.7517 0.7517 0.7632 0.2124 0.3180 0.3180
0.3628 0.3628 0.5069 0.5069 0.4420 0.6632 0.5920 0.5920 0.5797 0.6013
0.6013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3422.18756632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.69725428
PAW double counting = 1697702.42967723 -1697154.30933495
entropy T*S EENTRO = 0.02700155
eigenvalues EBANDS = -722.97978887
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 427.36530382 eV
energy without entropy = 427.33830227 energy(sigma->0) = 427.35630330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 147) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.2054513E+01 (-0.5471121E+00)
number of electron 136.0000040 magnetization 4.9495745
augmentation part -8.5223454 magnetization 1.2363203
Broyden mixing:
rms(total) = 0.39152E+01 rms(broyden)= 0.39150E+01
rms(prec ) = 0.39447E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7045
2.1577 1.8615 1.8615 1.5065 1.5065 1.1909 1.1909 1.2828 1.2828 0.2357
0.2357 0.9823 0.9823 0.8361 0.8361 0.0200 0.0010 0.0000 0.0739 0.1318
0.3149 0.3149 0.6019 0.6019 0.4662 0.4662 0.8245 0.7385 0.7385 0.2533
0.3342 0.3342 0.5077 0.5077 0.4177 0.4177 0.5944 0.5944 0.6099 0.6040
0.6040 0.5679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3418.76329854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.08135419
PAW double counting = 1691860.96584446 -1691312.92402933
entropy T*S EENTRO = 0.04510661
eigenvalues EBANDS = -725.90502210
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 429.41981637 eV
energy without entropy = 429.37470976 energy(sigma->0) = 429.40478083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 148) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.3760058E+00 (-0.8738928E-01)
number of electron 136.0000039 magnetization 4.9550622
augmentation part -8.5599133 magnetization 0.9637152
Broyden mixing:
rms(total) = 0.38450E+01 rms(broyden)= 0.38449E+01
rms(prec ) = 0.38827E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7029
2.1089 1.7495 1.7495 1.6233 1.6233 1.1886 1.1886 1.2882 1.2882 0.4301
0.4301 1.1021 0.0613 0.0613 0.8464 0.8464 0.9828 0.0002 0.0000 0.0759
0.4402 0.4402 0.1472 0.6003 0.6003 0.8230 0.7329 0.7329 0.2319 0.3196
0.3196 0.3641 0.3641 0.4465 0.4465 0.4996 0.4996 0.5901 0.5901 0.6054
0.6054 0.6091 0.5694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3417.87277922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.87006836
PAW double counting = 1697342.88183473 -1696794.67792590
entropy T*S EENTRO = 0.02046887
eigenvalues EBANDS = -726.76827743
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 429.79582215 eV
energy without entropy = 429.77535328 energy(sigma->0) = 429.78899919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 149) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.4248551E+00 (-0.3903821E-01)
number of electron 136.0000039 magnetization 4.9158291
augmentation part -8.5901330 magnetization 1.1497935
Broyden mixing:
rms(total) = 0.39379E+01 rms(broyden)= 0.39379E+01
rms(prec ) = 0.39807E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6904
2.0916 1.6934 1.6934 1.5222 1.5222 1.1915 1.1915 1.2947 1.2947 1.2158
0.5217 0.5217 0.2238 0.9739 0.8578 0.8578 0.4558 0.4558 0.0173 0.0173
0.0005 0.0003 0.0792 0.8206 0.6046 0.6046 0.7232 0.7232 0.2221 0.2221
0.2574 0.2956 0.3776 0.3776 0.5060 0.5060 0.4433 0.4433 0.5874 0.5874
0.6276 0.5976 0.5786 0.5786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3418.32509765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.54921248
PAW double counting = 1694449.09520823 -1693901.15226737
entropy T*S EENTRO = 0.02763132
eigenvalues EBANDS = -726.80786448
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 429.37096703 eV
energy without entropy = 429.34333571 energy(sigma->0) = 429.36175659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 150) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.1099993E+01 (-0.1089907E+00)
number of electron 136.0000039 magnetization 4.3694787
augmentation part -8.6206284 magnetization 0.9564883
Broyden mixing:
rms(total) = 0.38906E+01 rms(broyden)= 0.38906E+01
rms(prec ) = 0.39424E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6537
1.9090 1.9090 1.2992 1.2992 1.4714 1.3393 1.3393 1.0275 1.0275 0.2420
0.5150 0.5150 1.0006 0.8928 0.8928 0.0669 0.6694 0.6694 0.0043 0.0044
0.0000 0.0492 0.1233 0.1233 0.2069 0.2789 0.3825 0.3825 0.5633 0.5633
0.6348 0.6348 0.6013 0.6013 0.5094 0.5094 0.4315 0.4315 0.5443 0.4833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3418.34718775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.75013001
PAW double counting = 1695106.82855735 -1694559.08575183
entropy T*S EENTRO = 0.00830302
eigenvalues EBANDS = -727.46538594
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 428.27097431 eV
energy without entropy = 428.26267129 energy(sigma->0) = 428.26820664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 151) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.1861824E+00 (-0.2201600E+00)
number of electron 136.0000039 magnetization 4.2033699
augmentation part -8.5544005 magnetization 0.7721642
Broyden mixing:
rms(total) = 0.33217E+01 rms(broyden)= 0.33217E+01
rms(prec ) = 0.33631E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6517
2.0469 1.8478 1.4016 1.4016 1.3914 1.3914 0.3051 1.1660 1.1660 1.0054
1.0054 0.4740 0.4740 0.9228 0.9228 0.0671 0.0061 0.0039 0.0000 0.0568
0.1370 0.1370 0.6800 0.6800 0.2190 0.2190 0.3041 0.4251 0.4251 0.3918
0.3918 0.5590 0.5590 0.6396 0.6396 0.5923 0.5923 0.5627 0.5627 0.4734
0.4734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3419.74308429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.29237762
PAW double counting = 1710884.47153402 -1710336.37047549
entropy T*S EENTRO = 0.03314445
eigenvalues EBANDS = -725.09651867
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 428.08479187 eV
energy without entropy = 428.05164742 energy(sigma->0) = 428.07374372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 152) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.9287880E+01 (-0.5194478E+02)
number of electron 136.0000041 magnetization 4.2034300
augmentation part -8.5764684 magnetization 0.2598852
Broyden mixing:
rms(total) = 0.31420E+01 rms(broyden)= 0.31419E+01
rms(prec ) = 0.31978E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6462
2.0453 1.8706 1.4191 1.4191 1.3786 1.3786 1.2411 1.2411 1.0351 1.0351
0.3005 0.4895 0.4895 0.8577 0.8577 0.0729 0.0729 0.0557 0.0557 0.0014
0.0000 0.0822 0.6814 0.6814 0.2320 0.2320 0.3799 0.3799 0.2430 0.2861
0.4733 0.4733 0.6666 0.6666 0.5536 0.5536 0.5789 0.5789 0.4723 0.4723
0.5536 0.5821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3419.66221056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.43548231
PAW double counting = 1725873.75835655 -1725316.18485413
entropy T*S EENTRO = 0.00486498
eigenvalues EBANDS = -725.19057175
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 437.37267225 eV
energy without entropy = 437.36780727 energy(sigma->0) = 437.37105059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 153) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.9735573E+01 (-0.3469053E+00)
number of electron 136.0000040 magnetization 4.1782193
augmentation part -8.6441372 magnetization 0.9306762
Broyden mixing:
rms(total) = 0.51400E+01 rms(broyden)= 0.51400E+01
rms(prec ) = 0.51875E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6296
2.0393 1.8662 1.4234 1.4234 1.3719 1.3719 1.3806 1.0396 1.0396 1.1041
0.2558 0.4688 0.4688 0.8763 0.8763 0.0733 0.0733 0.0615 0.0615 0.0238
0.0238 0.0028 0.0000 0.6943 0.6943 0.2024 0.2439 0.2439 0.3834 0.3834
0.3052 0.6660 0.6660 0.4737 0.4737 0.5497 0.5497 0.5773 0.5773 0.4704
0.4704 0.5770 0.5450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3419.82011715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.34871021
PAW double counting = 1727337.71992427 -1726790.31829360
entropy T*S EENTRO = -0.01411635
eigenvalues EBANDS = -724.66415710
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 427.63709933 eV
energy without entropy = 427.65121568 energy(sigma->0) = 427.64180478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 154) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) : 0.1037697E+01 (-0.9040261E+00)
number of electron 136.0000041 magnetization 3.8325697
augmentation part -8.5819257 magnetization 0.0517025
Broyden mixing:
rms(total) = 0.31562E+01 rms(broyden)= 0.31562E+01
rms(prec ) = 0.32101E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6366
2.3293 1.7065 1.4083 1.4083 1.3987 1.3987 1.2370 1.2370 0.9926 0.9926
0.2676 0.4608 0.4608 0.8214 0.8214 0.7801 0.7801 0.0633 0.0633 0.0881
0.0881 0.0010 0.0000 0.0173 0.0314 0.6076 0.6076 0.1841 0.1841 0.4183
0.4183 0.2663 0.3415 0.5865 0.5865 0.6387 0.6387 0.5895 0.5895 0.4355
0.4754 0.4754 0.5820 0.5324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3419.79213754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.33090098
PAW double counting = 1727401.85466439 -1726853.61612787
entropy T*S EENTRO = 0.01108657
eigenvalues EBANDS = -724.53435722
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 428.67479682 eV
energy without entropy = 428.66371025 energy(sigma->0) = 428.67110130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 155) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.7865992E+00 (-0.7137901E-01)
number of electron 136.0000041 magnetization 3.8793214
augmentation part -8.6210554 magnetization 0.1731722
Broyden mixing:
rms(total) = 0.27560E+01 rms(broyden)= 0.27560E+01
rms(prec ) = 0.28335E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6533
2.7638 1.7874 1.7874 1.2630 1.2630 0.3044 1.2416 1.1950 0.7411 0.7411
0.4240 0.4240 0.9442 0.8243 0.8243 0.8560 0.8560 0.0000 0.0138 0.0540
0.0540 0.0397 0.0923 0.1615 0.1615 0.1762 0.3983 0.3983 0.6204 0.6204
0.6475 0.5837 0.5837 0.5342 0.5342 0.5569 0.3725 0.3725 0.4582 0.4582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3419.86912090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.03240972
PAW double counting = 1746397.88778782 -1745849.68982386
entropy T*S EENTRO = 0.00418601
eigenvalues EBANDS = -724.49499117
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 427.88819765 eV
energy without entropy = 427.88401164 energy(sigma->0) = 427.88680231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 156) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.1444375E+01 (-0.2194716E+00)
number of electron 136.0000040 magnetization 3.9393956
augmentation part -8.6919017 magnetization 0.3768161
Broyden mixing:
rms(total) = 0.25738E+01 rms(broyden)= 0.25737E+01
rms(prec ) = 0.26725E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6602
2.6686 1.7846 1.7846 1.7673 0.3502 1.2824 1.2824 1.0818 0.6885 0.6885
0.8477 0.8477 0.4234 0.4234 0.0000 0.0065 0.0649 0.0649 0.0466 0.0466
0.1549 0.1549 0.8570 0.6992 0.6992 0.7663 0.7663 0.2075 0.3780 0.3780
0.6892 0.5710 0.5710 0.5869 0.5869 0.5023 0.5023 0.5129 0.5129 0.4111
0.4111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3418.44901298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.06405276
PAW double counting = 1757972.42427269 -1757424.17391204
entropy T*S EENTRO = -0.00819322
eigenvalues EBANDS = -726.36784851
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 426.44382264 eV
energy without entropy = 426.45201587 energy(sigma->0) = 426.44655372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 157) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.3188484E+00 (-0.5008485E-01)
number of electron 136.0000040 magnetization 4.0264610
augmentation part -8.7097463 magnetization 0.5484842
Broyden mixing:
rms(total) = 0.26633E+01 rms(broyden)= 0.26633E+01
rms(prec ) = 0.27638E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6512
2.6318 1.7559 1.7559 1.7650 1.2669 1.2669 0.3543 1.0869 0.2573 0.9142
0.9142 0.7077 0.7077 0.3608 0.3608 0.8914 0.0000 0.0075 0.0440 0.0440
0.0641 0.0995 0.1603 0.1603 0.7254 0.7254 0.2265 0.7160 0.7160 0.4616
0.4616 0.6921 0.4626 0.4626 0.5384 0.5384 0.5888 0.5888 0.5196 0.5196
0.4155 0.4155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3418.28468380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.70148267
PAW double counting = 1756398.81607089 -1755850.55628515
entropy T*S EENTRO = -0.00885432
eigenvalues EBANDS = -726.58466336
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 426.76267106 eV
energy without entropy = 426.77152538 energy(sigma->0) = 426.76562250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 158) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) : 0.1913716E+01 (-0.1669398E+01)
number of electron 136.0000040 magnetization 3.9447576
augmentation part -8.6066892 magnetization 0.0541891
Broyden mixing:
rms(total) = 0.27660E+01 rms(broyden)= 0.27660E+01
rms(prec ) = 0.28439E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6581
2.6086 1.7535 1.7535 1.7709 0.7981 1.2763 1.2763 0.3533 0.9688 0.9217
0.9217 0.7968 0.7968 0.8912 0.3538 0.3538 0.7374 0.7374 0.0000 0.0062
0.0521 0.0521 0.0645 0.0645 0.1527 0.1527 0.6974 0.6974 0.2898 0.2898
0.6930 0.4614 0.4614 0.4835 0.4835 0.5608 0.5608 0.6027 0.5672 0.5022
0.5022 0.4151 0.4151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3419.88516824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.28759878
PAW double counting = 1757115.86099727 -1756567.61254332
entropy T*S EENTRO = 0.00297759
eigenvalues EBANDS = -724.48484659
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 428.67638740 eV
energy without entropy = 428.67340981 energy(sigma->0) = 428.67539487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 159) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.2695804E+02 (-0.1872747E+02)
number of electron 136.0000039 magnetization 3.9644845
augmentation part -8.5726982 magnetization 0.1870787
Broyden mixing:
rms(total) = 0.28367E+01 rms(broyden)= 0.28366E+01
rms(prec ) = 0.29027E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6436
2.5899 1.8497 1.8497 1.7851 1.2561 1.2561 0.3043 0.3043 0.9554 0.9554
0.7916 0.7916 0.9688 0.3864 0.3864 0.8914 0.7214 0.7214 0.2210 0.2210
0.0208 0.0208 0.0000 0.0477 0.0477 0.1450 0.1450 0.6980 0.6980 0.2722
0.2722 0.4502 0.4502 0.6689 0.5232 0.5232 0.5671 0.5671 0.6170 0.6080
0.4712 0.4712 0.4123 0.4123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3420.60245503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.83865258
PAW double counting = 1759165.86078026 -1758590.90578706
entropy T*S EENTRO = 0.00917846
eigenvalues EBANDS = -724.97120337
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 455.63443013 eV
energy without entropy = 455.62525168 energy(sigma->0) = 455.63137065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 160) ---------------------------------------
eigenvalue-minimisations : 1456
total energy-change (2. order) :-0.2465370E+02 (-0.2844623E+00)
number of electron 136.0000039 magnetization 3.7942111
augmentation part -8.5865108 magnetization 0.1160168
Broyden mixing:
rms(total) = 0.30502E+01 rms(broyden)= 0.30501E+01
rms(prec ) = 0.31126E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6360
2.5821 1.5303 1.5303 1.4657 1.2649 1.2649 0.7285 0.7285 0.3078 1.0619
0.8745 0.8745 0.2409 0.8692 0.8692 0.4285 0.4285 0.0000 0.0223 0.0223
0.0579 0.0579 0.0853 0.0853 0.2930 0.2930 0.7066 0.7066 0.2629 0.6735
0.5732 0.5732 0.3480 0.5970 0.5970 0.5262 0.5262 0.4050 0.4882 0.4882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3421.01092718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.80979981
PAW double counting = 1760331.32797141 -1759783.20098482
entropy T*S EENTRO = 0.01017935
eigenvalues EBANDS = -723.41827365
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 430.98073476 eV
energy without entropy = 430.97055542 energy(sigma->0) = 430.97734165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 161) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.4060839E+01 (-0.9114889E+00)
number of electron 136.0000039 magnetization 3.6188734
augmentation part -8.4982095 magnetization 0.3024401
Broyden mixing:
rms(total) = 0.21463E+01 rms(broyden)= 0.21460E+01
rms(prec ) = 0.22025E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6394
2.5771 1.5708 1.5708 1.4960 1.2950 1.2950 0.8200 0.8200 0.3234 0.8557
0.8557 0.2002 0.9367 0.8792 0.8792 0.8832 0.4231 0.4231 0.0000 0.0223
0.0223 0.0321 0.0724 0.0724 0.1153 0.3770 0.3770 0.2615 0.2615 0.6221
0.6221 0.3319 0.5362 0.5362 0.6087 0.6087 0.6197 0.5765 0.4418 0.4967
0.4967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3421.42313868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.88647202
PAW double counting = 1768175.45159099 -1767627.31137125
entropy T*S EENTRO = 0.02613681
eigenvalues EBANDS = -722.89774109
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 435.04157423 eV
energy without entropy = 435.01543742 energy(sigma->0) = 435.03286196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 162) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.1864432E+01 (-0.3302884E+00)
number of electron 136.0000042 magnetization 3.6363428
augmentation part -8.5268022 magnetization 0.5735805
Broyden mixing:
rms(total) = 0.19725E+01 rms(broyden)= 0.19722E+01
rms(prec ) = 0.20544E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6476
2.5735 1.6929 1.3626 1.3626 1.4379 1.4379 0.3222 0.7792 0.7792 1.0279
1.0279 0.9016 0.9016 0.1972 0.8548 0.8548 0.4072 0.4072 0.0000 0.0222
0.0222 0.0242 0.0798 0.0798 0.1321 0.2427 0.3505 0.3505 0.3238 0.3238
0.6688 0.6688 0.6629 0.6629 0.5745 0.5745 0.5193 0.5193 0.5673 0.5673
0.4531 0.4815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3422.76981220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.00523442
PAW double counting = 1783077.56859685 -1782529.36406275
entropy T*S EENTRO = 0.00896421
eigenvalues EBANDS = -721.61501522
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 436.90600593 eV
energy without entropy = 436.89704172 energy(sigma->0) = 436.90301786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 163) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.1014623E+01 (-0.7745049E-01)
number of electron 136.0000043 magnetization 3.6289359
augmentation part -8.5189252 magnetization 0.5762888
Broyden mixing:
rms(total) = 0.20556E+01 rms(broyden)= 0.20556E+01
rms(prec ) = 0.21310E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6484
2.5582 1.6251 1.5605 1.5605 1.3660 1.3660 0.8705 0.8705 0.2698 1.0547
1.0547 0.4847 0.4847 0.8742 0.8742 0.7464 0.7464 0.0558 0.0558 0.0019
0.0002 0.0367 0.0367 0.7428 0.7428 0.0904 0.1325 0.3672 0.3672 0.2161
0.2907 0.2907 0.6384 0.6384 0.5456 0.5456 0.5387 0.5387 0.4608 0.4608
0.5222 0.6081 0.5894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3422.71123823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.43280591
PAW double counting = 1779059.86437883 -1778511.42695777
entropy T*S EENTRO = 0.00785810
eigenvalues EBANDS = -721.46317592
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 437.92062856 eV
energy without entropy = 437.91277046 energy(sigma->0) = 437.91800920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 164) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.4642649E+00 (-0.2749885E-01)
number of electron 136.0000043 magnetization 3.7683627
augmentation part -8.5122783 magnetization 0.7011507
Broyden mixing:
rms(total) = 0.21155E+01 rms(broyden)= 0.21155E+01
rms(prec ) = 0.21875E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6472
2.5299 1.6388 1.5617 1.5617 1.3360 1.3360 0.8701 0.8701 1.0995 1.0995
0.2585 0.2951 0.2951 0.8901 0.8901 0.4425 0.4425 0.7489 0.7489 0.0000
0.0228 0.0228 0.0666 0.0666 0.0670 0.1345 0.3171 0.3171 0.7423 0.7423
0.2409 0.6492 0.6492 0.3696 0.3696 0.5312 0.5312 0.5322 0.5322 0.4632
0.4632 0.5224 0.5968 0.6123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3422.78854684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.40271155
PAW double counting = 1779000.78771931 -1778451.99811026
entropy T*S EENTRO = 0.00797128
eigenvalues EBANDS = -721.30399794
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 438.38489348 eV
energy without entropy = 438.37692220 energy(sigma->0) = 438.38223638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 165) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) :-0.3094201E+03 (-0.4100852E+03)
number of electron 136.0000036 magnetization 1.6522281
augmentation part -9.5606261 magnetization -0.9174932
Broyden mixing:
rms(total) = 0.50529E+03 rms(broyden)= 0.50529E+03
rms(prec ) = 0.50529E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6144
2.5389 1.5186 1.5186 1.4147 1.2268 1.2268 0.8512 0.8512 0.9155 0.9155
0.2873 0.3659 0.3659 0.9180 0.9180 0.7545 0.7545 0.3202 0.3202 0.0318
0.0319 0.0319 0.0000 0.0026 0.0962 0.0962 0.1452 0.2436 0.2436 0.4017
0.4017 0.4964 0.4964 0.6010 0.6010 0.6197 0.4472 0.5424 0.5424 0.5204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3422.28829398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.19369611
PAW double counting = 1774302.69965650 -1773639.48458309
entropy T*S EENTRO = -0.00035387
eigenvalues EBANDS = -1145.85046772
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 128.96483120 eV
energy without entropy = 128.96518507 energy(sigma->0) = 128.96494915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 166) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.3446607E+03 (-0.9369753E+02)
number of electron 136.0000045 magnetization 2.6761663
augmentation part -8.3754878 magnetization -1.5457400
Broyden mixing:
rms(total) = 0.30391E+01 rms(broyden)= 0.30384E+01
rms(prec ) = 0.31359E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6133
2.6410 1.5292 1.5292 1.4453 1.1802 1.1802 0.8565 0.8565 0.4630 0.4630
0.2873 0.8930 0.8930 0.8910 0.8910 0.7647 0.7647 0.3225 0.3225 0.5272
0.5272 0.6444 0.5894 0.5894 0.5809 0.5539 0.5256 0.4661 0.3810 0.3810
0.3140 0.2758 0.0468 0.1539 0.1539 0.0276 0.0276 0.1088 0.0934 0.0030
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3420.45238525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.01697554
PAW double counting = 1848758.09183527 -1848184.57632939
entropy T*S EENTRO = -0.01768850
eigenvalues EBANDS = -717.48544917
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 473.62557689 eV
energy without entropy = 473.64326539 energy(sigma->0) = 473.63147306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 167) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.4060773E+02 (-0.8236567E+01)
number of electron 136.0000044 magnetization 3.4308199
augmentation part -8.6733856 magnetization 0.1105581
Broyden mixing:
rms(total) = 0.25572E+01 rms(broyden)= 0.25555E+01
rms(prec ) = 0.28228E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6199
2.6201 1.5328 1.5328 1.4405 1.2204 1.2204 0.7284 0.7284 0.8346 0.8346
0.2861 0.8832 0.8832 0.8719 0.8719 0.7761 0.7761 0.5901 0.5901 0.2878
0.2878 0.0564 0.0564 0.0207 0.0025 0.0000 0.1413 0.1413 0.0931 0.1155
0.3977 0.3977 0.6364 0.5719 0.5719 0.6033 0.5413 0.5413 0.4656 0.2646
0.3093 0.3093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3423.48116659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.72751845
PAW double counting = 1843845.03863107 -1843296.82294868
entropy T*S EENTRO = -0.01418890
eigenvalues EBANDS = -722.05752986
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 433.01784806 eV
energy without entropy = 433.03203696 energy(sigma->0) = 433.02257769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 168) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.1272086E+06 (-0.1146318E+06)
number of electron 136.0001382 magnetization 3.1497565
augmentation part -7.0910313 magnetization -37.4833220
Broyden mixing:
rms(total) = 0.81887E+03 rms(broyden)= 0.81887E+03
rms(prec ) = 0.81887E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5979
2.6142 1.5581 1.5581 1.3987 1.1021 1.1021 0.7328 0.7328 0.8303 0.8303
0.9093 0.9093 0.8353 0.8353 0.7745 0.7745 0.5641 0.5641 0.1857 0.6236
0.6236 0.6339 0.5609 0.5609 0.5251 0.4534 0.4003 0.4003 0.2711 0.2711
0.3053 0.3053 0.2654 0.0923 0.0923 0.0621 0.1266 0.1266 0.1224 0.0718
0.0021 0.0005 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3418.71782358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.43206315
PAW double counting = 1797974.14482334 -1798525.21897994
entropy T*S EENTRO = -0.02733960
eigenvalues EBANDS = -126839.38705801
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126775.55587147 eV
energy without entropy = -126775.52853187 energy(sigma->0) = -126775.54675827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 169) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) : 0.1270618E+06 (-0.1769838E+03)
number of electron 136.0003727 magnetization 11.5020681
augmentation part -7.7465246 magnetization -12.4144174
Broyden mixing:
rms(total) = 0.26788E+03 rms(broyden)= 0.26788E+03
rms(prec ) = 0.26789E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5891
2.6104 1.5558 1.5558 1.3609 0.7540 0.7540 1.1089 1.1089 0.8412 0.8412
0.9140 0.9140 0.8837 0.8837 0.2592 0.7491 0.7491 0.6960 0.5257 0.5257
0.5940 0.5940 0.5709 0.5709 0.5320 0.4630 0.4053 0.4053 0.2780 0.2780
0.3106 0.3106 0.2627 0.1271 0.1271 0.0604 0.0604 0.0773 0.0773 0.1331
0.0837 0.0051 0.0000 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3422.98966555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -231.64721629
PAW double counting = 1814119.44501243 -1813582.70516533
entropy T*S EENTRO = -0.01037810
eigenvalues EBANDS = -879.89096979
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 286.28418683 eV
energy without entropy = 286.29456493 energy(sigma->0) = 286.28764620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 170) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.2963571E+03 (-0.2368805E+03)
number of electron 136.0000999 magnetization 9.7635811
augmentation part -8.4657211 magnetization -5.3349100
Broyden mixing:
rms(total) = 0.95884E+01 rms(broyden)= 0.95755E+01
rms(prec ) = 0.97419E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5758
2.4764 1.5037 1.5037 1.2823 1.0723 1.0723 0.4639 0.4639 0.8391 0.8391
0.7884 0.7884 0.8213 0.8213 0.5464 0.5464 0.6916 0.5763 0.5763 0.6143
0.5708 0.5064 0.5064 0.2429 0.2429 0.4545 0.3860 0.3307 0.3307 0.2685
0.2685 0.3061 0.1699 0.0406 0.0406 0.0480 0.0255 0.0038 0.0038 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3448.00893097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -135.37594615
PAW double counting = 1625797.71172824 -1625253.15266986
entropy T*S EENTRO = -0.02258287
eigenvalues EBANDS = -662.59292785
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 582.64124001 eV
energy without entropy = 582.66382287 energy(sigma->0) = 582.64876763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 171) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.7775427E+02 (-0.2567863E+02)
number of electron 135.9999921 magnetization 6.7763431
augmentation part -8.8315477 magnetization -0.0884450
Broyden mixing:
rms(total) = 0.79923E+01 rms(broyden)= 0.79911E+01
rms(prec ) = 0.81422E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5875
2.5222 1.5116 1.5116 1.2706 0.4851 0.8273 0.8273 1.0744 1.0744 0.9009
0.9009 0.8480 0.8480 0.4988 0.4988 0.6901 0.6901 0.1194 0.1194 0.1448
0.1448 0.0519 0.0519 0.0000 0.0021 0.0086 0.0973 0.6176 0.6176 0.2658
0.2658 0.6145 0.5160 0.5160 0.5620 0.2755 0.4001 0.4001 0.4944 0.3923
0.4309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3464.88024967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -188.61599753
PAW double counting = 1480810.62957338 -1480262.48784743
entropy T*S EENTRO = 0.02156426
eigenvalues EBANDS = -673.86264590
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 504.88696657 eV
energy without entropy = 504.86540231 energy(sigma->0) = 504.87977848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 172) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.2962082E+02 (-0.7694990E+01)
number of electron 135.9999988 magnetization 6.7980480
augmentation part -8.7603469 magnetization 3.4565582
Broyden mixing:
rms(total) = 0.42749E+01 rms(broyden)= 0.42745E+01
rms(prec ) = 0.45156E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6043
2.5215 1.5314 1.5314 1.0609 1.0609 0.5286 1.2655 1.0269 1.0269 1.0035
1.0035 0.9189 0.9189 0.7208 0.7208 0.5108 0.5108 0.1277 0.1277 0.1372
0.1372 0.0699 0.0699 0.0079 0.0000 0.0022 0.0514 0.6155 0.6155 0.6333
0.2530 0.2530 0.5548 0.5548 0.2909 0.3784 0.3784 0.4821 0.4821 0.4634
0.4331 0.4009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3457.15618096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -208.71137018
PAW double counting = 1633897.88880929 -1633350.47460466
entropy T*S EENTRO = 0.02210702
eigenvalues EBANDS = -690.38517880
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 475.26615117 eV
energy without entropy = 475.24404415 energy(sigma->0) = 475.25878216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 173) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.1676596E+02 (-0.2634721E+01)
number of electron 136.0000018 magnetization 6.7546722
augmentation part -8.6968957 magnetization 3.1223250
Broyden mixing:
rms(total) = 0.50632E+01 rms(broyden)= 0.50630E+01
rms(prec ) = 0.52110E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6252
2.4907 1.3309 1.3309 1.5138 1.5138 1.2186 1.1331 1.1331 1.0698 1.0698
0.5286 0.8310 0.8310 0.8103 0.8103 0.5907 0.5907 0.4489 0.4489 0.6489
0.6489 0.6491 0.5790 0.5503 0.5503 0.1056 0.1056 0.1578 0.1578 0.3990
0.3990 0.4361 0.4361 0.3986 0.2705 0.2560 0.2560 0.0821 0.0471 0.0471
0.0000 0.0022 0.0071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3452.28953906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -215.33927597
PAW double counting = 1655845.16438269 -1655301.97225855
entropy T*S EENTRO = -0.00552328
eigenvalues EBANDS = -701.14016843
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 458.50018686 eV
energy without entropy = 458.50571014 energy(sigma->0) = 458.50202795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 174) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.5476050E-01 (-0.8309135E+00)
number of electron 136.0000018 magnetization 6.3942364
augmentation part -8.6704095 magnetization 2.4765172
Broyden mixing:
rms(total) = 0.44727E+01 rms(broyden)= 0.44726E+01
rms(prec ) = 0.46036E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6461
2.5307 1.5564 1.5564 1.5345 1.5345 1.3274 1.3274 1.2597 0.4887 1.0100
1.0100 0.9082 0.9082 0.8571 0.8571 0.6060 0.6060 0.4598 0.4598 0.6378
0.6378 0.0993 0.0993 0.6071 0.6071 0.5982 0.4434 0.4434 0.1710 0.1710
0.4647 0.4647 0.4580 0.3974 0.2739 0.2739 0.2796 0.2796 0.1231 0.0449
0.0449 0.0074 0.0000 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3446.04400358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -220.69091751
PAW double counting = 1703440.55339621 -1702893.80510448
entropy T*S EENTRO = -0.00133979
eigenvalues EBANDS = -705.64917395
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 458.44542637 eV
energy without entropy = 458.44676615 energy(sigma->0) = 458.44587296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 175) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.2280716E+04 (-0.4769520E+04)
number of electron 136.0036795 magnetization 4.8226770
augmentation part -8.6443072 magnetization -3.1537136
Broyden mixing:
rms(total) = 0.54867E+03 rms(broyden)= 0.54867E+03
rms(prec ) = 0.54867E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5916
2.1582 2.1582 1.1443 1.1443 1.2976 1.1287 1.1287 0.4278 1.0159 0.8724
0.8724 0.7408 0.7408 0.6675 0.6675 0.7062 0.7062 0.5980 0.5980 0.4607
0.4607 0.3598 0.3598 0.5516 0.5031 0.4406 0.4005 0.1416 0.1416 0.2613
0.2613 0.2087 0.2087 0.0446 0.0446 0.0137 0.0137 0.0129 0.0000 0.0017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3444.94054360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -224.36792362
PAW double counting = 1747683.95419483 -1745597.83323388
entropy T*S EENTRO = -0.00715157
eigenvalues EBANDS = -4523.15851454
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1822.27060292 eV
energy without entropy = -1822.26345135 energy(sigma->0) = -1822.26821906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 176) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) : 0.2312453E+04 (-0.8404527E+02)
number of electron 136.0000015 magnetization 5.7655536
augmentation part -8.5706534 magnetization 0.2080715
Broyden mixing:
rms(total) = 0.43143E+01 rms(broyden)= 0.43114E+01
rms(prec ) = 0.44557E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5934
2.1772 2.1772 1.2033 1.2033 1.2904 1.1047 1.1047 0.4105 0.9344 0.9122
0.9122 0.6678 0.6678 0.7318 0.7318 0.4490 0.4490 0.7138 0.7138 0.4927
0.4927 0.5933 0.5933 0.5374 0.4970 0.4630 0.1531 0.1531 0.3730 0.2677
0.2677 0.2495 0.2495 0.2444 0.0379 0.0379 0.0392 0.0149 0.0149 0.0023
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3448.29538703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -185.38808463
PAW double counting = 1827289.34321935 -1826746.50905815
entropy T*S EENTRO = 0.00864013
eigenvalues EBANDS = -703.05997396
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 490.18192518 eV
energy without entropy = 490.17328505 energy(sigma->0) = 490.17904514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 177) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.2787953E+02 (-0.5566910E+01)
number of electron 135.9999964 magnetization 6.6020440
augmentation part -8.7881996 magnetization 0.7329022
Broyden mixing:
rms(total) = 0.40373E+01 rms(broyden)= 0.40364E+01
rms(prec ) = 0.42525E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6177
1.9826 1.9826 1.4432 1.4432 1.3448 1.3448 1.1891 1.1891 0.4395 0.9308
0.9308 0.8438 0.8438 0.6671 0.6671 0.5275 0.5275 0.6817 0.6817 0.2706
0.2706 0.5946 0.5946 0.3826 0.3826 0.5127 0.5127 0.4679 0.4679 0.3426
0.3426 0.3281 0.3281 0.1947 0.1004 0.1004 0.0329 0.0329 0.0096 0.0096
0.0000 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3444.98308962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -228.72355667
PAW double counting = 1804828.14009396 -1804271.97475693
entropy T*S EENTRO = 0.00821517
eigenvalues EBANDS = -704.24708323
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 462.30239216 eV
energy without entropy = 462.29417698 energy(sigma->0) = 462.29965377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 178) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.1809609E+02 (-0.1782014E+01)
number of electron 136.0000093 magnetization 7.3293033
augmentation part -8.8496460 magnetization 1.0295133
Broyden mixing:
rms(total) = 0.29972E+01 rms(broyden)= 0.29970E+01
rms(prec ) = 0.32346E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6284
2.0397 2.0397 1.6829 1.6829 1.2795 1.2795 0.4382 1.1708 1.1708 0.9685
0.9685 0.4069 0.4069 0.8488 0.8488 0.6571 0.6571 0.4317 0.4317 0.7126
0.7126 0.4870 0.4870 0.5984 0.5984 0.5009 0.4993 0.4993 0.4590 0.4590
0.3753 0.2914 0.2914 0.1323 0.1323 0.1723 0.1053 0.0369 0.0369 0.0110
0.0110 0.0010 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3435.05993553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -236.72691062
PAW double counting = 1813506.96184021 -1812959.59762930
entropy T*S EENTRO = -0.00224808
eigenvalues EBANDS = -715.45138490
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 444.20630124 eV
energy without entropy = 444.20854932 energy(sigma->0) = 444.20705060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 179) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3895915E+01 (-0.9155023E+00)
number of electron 136.0000016 magnetization 7.8506079
augmentation part -8.7857613 magnetization 1.8536146
Broyden mixing:
rms(total) = 0.34374E+01 rms(broyden)= 0.34370E+01
rms(prec ) = 0.35836E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6349
2.0600 2.0600 1.7345 1.7345 1.3266 1.3266 1.1960 1.1346 0.4461 0.9302
0.9302 0.8324 0.8324 0.5453 0.5453 0.6926 0.6926 0.5576 0.5576 0.4091
0.4091 0.7225 0.7225 0.5957 0.5957 0.4268 0.4268 0.5064 0.5064 0.4873
0.4873 0.3656 0.2461 0.2461 0.0450 0.0450 0.1235 0.1235 0.1340 0.1340
0.0304 0.0061 0.0000 0.0055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3428.74403981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -238.18094574
PAW double counting = 1806098.38148552 -1805553.32192635
entropy T*S EENTRO = 0.02135159
eigenvalues EBANDS = -721.92810862
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 440.31038605 eV
energy without entropy = 440.28903446 energy(sigma->0) = 440.30326886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 180) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.6457390E+01 (-0.9471471E+00)
number of electron 136.0000059 magnetization 7.6702187
augmentation part -8.6956430 magnetization 1.7164306
Broyden mixing:
rms(total) = 0.34748E+01 rms(broyden)= 0.34747E+01
rms(prec ) = 0.35917E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6267
2.4406 1.7308 1.7308 1.4059 1.4059 1.2565 1.2565 0.3210 0.9636 0.9636
0.6854 0.6854 0.6870 0.6870 0.7405 0.4730 0.4730 0.6496 0.6496 0.5998
0.5998 0.4548 0.4548 0.5300 0.5300 0.4990 0.4168 0.2499 0.2499 0.3409
0.2827 0.2827 0.1242 0.1242 0.0490 0.0428 0.0207 0.0042 0.0001 0.0048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3431.34075869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -237.73975725
PAW double counting = 1790774.85621265 -1790227.05088169
entropy T*S EENTRO = 0.02527641
eigenvalues EBANDS = -716.06488479
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 446.76777610 eV
energy without entropy = 446.74249969 energy(sigma->0) = 446.75935063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 181) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.4166059E+01 (-0.1983651E+01)
number of electron 136.0000023 magnetization 7.9444489
augmentation part -8.6213909 magnetization 1.8898369
Broyden mixing:
rms(total) = 0.31093E+01 rms(broyden)= 0.31093E+01
rms(prec ) = 0.32258E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6286
2.4395 1.8275 1.8275 1.4210 1.2790 1.2790 0.3172 1.1570 1.0369 1.0369
0.7132 0.7132 0.1028 0.7026 0.7026 0.4656 0.4656 0.0095 0.0095 0.0001
0.0070 0.0507 0.0994 0.0994 0.2181 0.2181 0.4468 0.4468 0.7106 0.7106
0.7324 0.1751 0.3564 0.3564 0.5926 0.5926 0.3541 0.6107 0.4404 0.5184
0.5302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3427.95984550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -238.01080491
PAW double counting = 1834184.34102469 -1833633.40695419
entropy T*S EENTRO = -0.01393537
eigenvalues EBANDS = -718.09821874
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 450.93383545 eV
energy without entropy = 450.94777082 energy(sigma->0) = 450.93848057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 182) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.8507209E+01 (-0.4309886E+00)
number of electron 136.0000047 magnetization 7.9569628
augmentation part -8.6952597 magnetization 2.9103658
Broyden mixing:
rms(total) = 0.32165E+01 rms(broyden)= 0.32165E+01
rms(prec ) = 0.33160E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6362
2.4409 1.9402 1.9402 1.4401 1.3225 1.3225 1.2046 0.2604 1.0025 1.0025
0.1825 0.6963 0.6963 0.4720 0.4720 0.7111 0.7111 0.7573 0.7573 0.7335
0.4742 0.4742 0.0943 0.0943 0.0083 0.0083 0.0059 0.0001 0.0433 0.2273
0.2273 0.5912 0.5912 0.2341 0.3439 0.3439 0.6110 0.3470 0.4156 0.4949
0.4949 0.5270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3429.92855653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.37330236
PAW double counting = 1820049.48340092 -1819502.32389089
entropy T*S EENTRO = 0.00722253
eigenvalues EBANDS = -717.52081707
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 442.42662607 eV
energy without entropy = 442.41940354 energy(sigma->0) = 442.42421856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 183) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.1206639E+02 (-0.3170241E+02)
number of electron 136.0000074 magnetization 8.0569857
augmentation part -8.5902158 magnetization 2.4058081
Broyden mixing:
rms(total) = 0.32653E+01 rms(broyden)= 0.32653E+01
rms(prec ) = 0.33631E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6403
2.5122 1.9126 1.9126 1.3512 1.3512 1.4093 1.3168 0.3754 1.0512 1.0512
0.5587 0.5587 0.7591 0.7591 0.6435 0.6435 0.5223 0.5223 0.6831 0.6831
0.0841 0.0841 0.0155 0.0155 0.0015 0.0003 0.0435 0.1967 0.1967 0.1320
0.6862 0.5937 0.5937 0.3419 0.3419 0.3013 0.6088 0.3872 0.3872 0.4597
0.4597 0.5129 0.5129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 503.99478177
-Hartree energ DENC = -3428.94315209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.56816734
PAW double counting = 1819426.15454330 -1818869.00515651
entropy T*S EENTRO = -0.00220373
eigenvalues EBANDS = -715.22541732
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 454.49301578 eV
energy without entropy = 454.49521951 energy(sigma->0) = 454.49375036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 184) ---------------------------------------
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| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 7 1 8 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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