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 02:35:12
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 0.861 0.836 0.994- 19 2.49
2 0.842 0.605 0.297- 7 2.14 23 2.27 20 2.36 4 2.44 24 2.51
3 0.977 0.768 0.194- 19 1.58 7 2.27 8 2.40
4 0.117 0.557 0.223- 7 2.25 2 2.44
5 0.848 0.638 0.984- 14 0.46 16 1.04 32 1.08 23 2.00 7 2.20 11 2.22 27 2.60 10 2.63
6 0.846 0.783 0.701- 27 2.10 11 2.16
7 0.992 0.654 0.157- 14 2.12 2 2.14 5 2.20 23 2.20 4 2.25 3 2.27
8 0.027 0.711 0.387- 3 2.40 25 2.56
9 0.796 0.073 0.525-
10 0.838 0.505 0.961- 5 2.63
11 0.904 0.694 0.810- 27 1.18 16 1.25 32 1.32 14 2.04 6 2.16 5 2.22
12 0.125 0.405 0.820-
13 0.858 0.586 0.571- 31 2.24 15 2.54
14 0.859 0.661 0.986- 5 0.46 16 0.82 32 0.97 23 2.00 11 2.04 7 2.12 27 2.51
15 0.101 0.541 0.708- 13 2.54
16 0.895 0.672 0.918- 32 0.64 14 0.82 5 1.04 11 1.25 27 1.92
17 0.373 0.719 0.065- 21 1.37
18 0.329 0.538 0.465- 29 1.72 25 2.20 22 2.66
19 0.773 0.780 0.190- 3 1.58 1 2.49 23 2.55
20 0.576 0.560 0.221- 23 2.33 2 2.36
21 0.346 0.651 0.048- 17 1.37
22 0.361 0.655 0.341- 25 0.91 24 2.56 18 2.66
23 0.707 0.656 0.135- 14 2.00 5 2.00 7 2.20 2 2.27 20 2.33 19 2.55 32 2.66
24 0.667 0.702 0.382- 2 2.51 22 2.56
25 0.316 0.647 0.417- 22 0.91 18 2.20 8 2.56
26 0.355 0.515 0.028-
27 0.761 0.689 0.772- 11 1.18 32 1.55 16 1.92 6 2.10 14 2.51 5 2.60
28 0.575 0.407 0.819-
29 0.352 0.472 0.567- 18 1.72
30 0.341 0.720 0.747-
31 0.664 0.541 0.703- 13 2.24
32 0.816 0.667 0.903- 16 0.64 14 0.97 5 1.08 11 1.32 27 1.55 23 2.66
33 0.065 0.852 0.401-
34 0.698 0.329 0.529-
35 0.133 0.612 0.579-
-----------------------------------------------------------------------------
| |
| 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)
0.861406030 0.835846570 0.994006390
0.841817090 0.604591620 0.296588380
0.977101730 0.767598900 0.194004530
0.116558120 0.557338930 0.223116860
0.848011000 0.637880850 0.983888880
0.846273560 0.782923560 0.701093750
0.992194920 0.654320810 0.156773370
0.027407450 0.710815130 0.386892670
0.795541670 0.072682020 0.525260610
0.837633480 0.504737400 0.960610930
0.903678960 0.694162940 0.810477620
0.124544760 0.404500560 0.819908910
0.858130950 0.586319640 0.571347530
0.858891660 0.660688030 0.986064170
0.101344980 0.541278490 0.707646220
0.895150190 0.671712920 0.917756120
0.373374620 0.718759110 0.065275950
0.328949080 0.538477690 0.464775400
0.773034610 0.779709390 0.190161830
0.576278920 0.560424180 0.220702670
0.345503970 0.650771100 0.048224800
0.361147070 0.654768990 0.341162740
0.706590350 0.656383890 0.135218150
0.667053840 0.701959650 0.381711510
0.315510460 0.647015380 0.417171600
0.354579110 0.515452160 0.028075980
0.760920250 0.689292430 0.771587050
0.574919070 0.406506540 0.819157870
0.352174760 0.472115350 0.566954340
0.340691960 0.719524800 0.747434210
0.663807040 0.541368660 0.702905480
0.815616760 0.667418640 0.903069630
0.064861940 0.851891130 0.401242350
0.697899220 0.328775580 0.528913850
0.133046760 0.612216360 0.579434170
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)
0.86140603 0.83584657 0.99400639
0.84181709 0.60459162 0.29658838
0.97710173 0.76759890 0.19400453
0.11655812 0.55733893 0.22311686
0.84801100 0.63788085 0.98388888
0.84627356 0.78292356 0.70109375
0.99219492 0.65432081 0.15677337
0.02740745 0.71081513 0.38689267
0.79554167 0.07268202 0.52526061
0.83763348 0.50473740 0.96061093
0.90367896 0.69416294 0.81047762
0.12454476 0.40450056 0.81990891
0.85813095 0.58631964 0.57134753
0.85889166 0.66068803 0.98606417
0.10134498 0.54127849 0.70764622
0.89515019 0.67171292 0.91775612
0.37337462 0.71875911 0.06527595
0.32894908 0.53847769 0.46477540
0.77303461 0.77970939 0.19016183
0.57627892 0.56042418 0.22070267
0.34550397 0.65077110 0.04822480
0.36114707 0.65476899 0.34116274
0.70659035 0.65638389 0.13521815
0.66705384 0.70195965 0.38171151
0.31551046 0.64701538 0.41717160
0.35457911 0.51545216 0.02807598
0.76092025 0.68929243 0.77158705
0.57491907 0.40650654 0.81915787
0.35217476 0.47211535 0.56695434
0.34069196 0.71952480 0.74743421
0.66380704 0.54136866 0.70290548
0.81561676 0.66741864 0.90306963
0.06486194 0.85189113 0.40124235
0.69789922 0.32877558 0.52891385
0.13304676 0.61221636 0.57943417
position of ions in cartesian coordinates (Angst):
6.60104055 16.43533469 10.77230569
6.45092854 11.88814548 3.21420539
7.48762827 15.09337393 2.10247753
0.89319653 10.95901111 2.41797542
6.49839309 12.54271494 10.66265960
6.48507892 15.39470425 7.59793525
7.60328889 12.86597552 1.69899377
0.21002603 13.97682898 4.19285646
6.09631537 1.42915383 5.69238580
6.41886912 9.92470197 10.41039041
6.92498224 13.64939531 8.78335669
0.95439895 7.95373496 8.88556603
6.57594328 11.52886171 6.19184173
6.58177268 12.99117480 10.68623379
0.77661672 10.64321308 7.66894607
6.85962542 13.20795832 9.94596169
2.86120705 14.13303226 0.70741244
2.52076969 10.58814067 5.03689185
5.92384152 15.33150371 2.06083319
4.41608299 11.01967669 2.39181222
2.64763147 12.79617722 0.52262470
2.76750611 12.87478813 3.69726932
5.41467251 12.90654207 1.46539425
5.11170028 13.80270279 4.13670688
2.41778821 12.72232812 4.52099709
2.71717518 10.13538737 0.30426670
5.83100797 13.55362598 8.36188947
4.40566233 7.99317875 8.87742682
2.69875040 9.28325134 6.14423159
2.61075656 14.14808809 8.10013887
5.08681973 10.64498610 7.61756944
6.25015279 13.12351946 9.78680038
0.49704353 16.75082048 4.34836767
5.34807151 6.46474711 5.73197691
1.01955063 12.03807151 6.27947875
--------------------------------------------------------------------------------------------------------
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 186673. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3168. 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 1360
Maximum index for augmentation-charges 1052 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.151
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) : 0.1765607E+04 (-0.4009429E+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 = 9460.40727853
-Hartree energ DENC = -11505.10713829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.42267053
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.01404695
eigenvalues EBANDS = -254.54124392
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1765.60666304 eV
energy without entropy = 1765.59261609 energy(sigma->0) = 1765.60198072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2408
total energy-change (2. order) :-0.9964696E+03 (-0.9544435E+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 = 9460.40727853
-Hartree energ DENC = -11505.10713829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.42267053
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00108894
eigenvalues EBANDS = -1250.99791830
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 769.13703065 eV
energy without entropy = 769.13594171 energy(sigma->0) = 769.13666767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2640
total energy-change (2. order) :-0.3144275E+03 (-0.3057868E+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 = 9460.40727853
-Hartree energ DENC = -11505.10713829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.42267053
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.02920723
eigenvalues EBANDS = -1565.39511580
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 454.70953698 eV
energy without entropy = 454.73874421 energy(sigma->0) = 454.71927272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) :-0.3852828E+02 (-0.3650501E+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 = 9460.40727853
-Hartree energ DENC = -11505.10713829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.42267053
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.02364627
eigenvalues EBANDS = -1603.92896162
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 416.18125212 eV
energy without entropy = 416.20489839 energy(sigma->0) = 416.18913421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) :-0.5226951E+01 (-0.4962160E+01)
number of electron 135.9999966 magnetization 0.0934913
augmentation part -9.8471665 magnetization 0.0774856
Broyden mixing:
rms(total) = 0.55399E+03 rms(broyden)= 0.55399E+03
rms(prec ) = 0.55404E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -11505.10713829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.42267053
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00444224
eigenvalues EBANDS = -1609.17511634
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 410.95430143 eV
energy without entropy = 410.95874367 energy(sigma->0) = 410.95578218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.1367800E+03 (-0.4104483E+03)
number of electron 136.0000014 magnetization 0.0915077
augmentation part -7.8087703 magnetization 0.0164261
Broyden mixing:
rms(total) = 0.19757E+03 rms(broyden)= 0.19757E+03
rms(prec ) = 0.19767E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7375
0.7375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12365.17262338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.22994393
PAW double counting = 36322149.59345311-36321598.11929348
entropy T*S EENTRO = 0.01685364
eigenvalues EBANDS = -615.84924821
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 547.73426396 eV
energy without entropy = 547.71741032 energy(sigma->0) = 547.72864608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.1313924E+03 (-0.8515645E+02)
number of electron 135.9999972 magnetization 0.0924575
augmentation part -7.7464315 magnetization -0.0561295
Broyden mixing:
rms(total) = 0.36075E+02 rms(broyden)= 0.36075E+02
rms(prec ) = 0.36154E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4112
0.7391 0.0833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -11916.42326241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.11502764
PAW double counting = 19663962.55318321-19663408.78433172
entropy T*S EENTRO = -0.03392623
eigenvalues EBANDS = -928.56507698
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 679.12662445 eV
energy without entropy = 679.16055068 energy(sigma->0) = 679.13793319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.2001457E+02 (-0.2827343E+02)
number of electron 135.9999967 magnetization 0.1091051
augmentation part -8.0469108 magnetization 0.1417055
Broyden mixing:
rms(total) = 0.59677E+02 rms(broyden)= 0.59677E+02
rms(prec ) = 0.59744E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3918
0.7137 0.2474 0.2142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -11919.50794103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.34010905
PAW double counting = 19684274.94773129-19683721.51393322
entropy T*S EENTRO = -0.02863318
eigenvalues EBANDS = -945.94012497
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 659.11205608 eV
energy without entropy = 659.14068925 energy(sigma->0) = 659.12160047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) :-0.1435867E+02 (-0.2130468E+01)
number of electron 135.9999967 magnetization 0.1369145
augmentation part -8.1273584 magnetization 0.0682653
Broyden mixing:
rms(total) = 0.75165E+02 rms(broyden)= 0.75165E+02
rms(prec ) = 0.75226E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4829
0.5889 0.7232 0.3098 0.3098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -11942.21235761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.51831504
PAW double counting = 18322643.11991008-18322089.33493974
entropy T*S EENTRO = -0.02622009
eigenvalues EBANDS = -937.76976023
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 644.75338360 eV
energy without entropy = 644.77960369 energy(sigma->0) = 644.76212363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.1460567E+02 (-0.4176026E+00)
number of electron 135.9999967 magnetization 0.1117582
augmentation part -8.1496655 magnetization -0.0512781
Broyden mixing:
rms(total) = 0.88416E+02 rms(broyden)= 0.88416E+02
rms(prec ) = 0.88474E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4150
0.7202 0.3435 0.3435 0.3339 0.3339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -11963.39876030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.72568324
PAW double counting = 17491996.33189391-17491442.26178976
entropy T*S EENTRO = -0.02737693
eigenvalues EBANDS = -931.26563520
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 630.14771471 eV
energy without entropy = 630.17509164 energy(sigma->0) = 630.15684035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.1151209E+02 (-0.1150587E+00)
number of electron 135.9999967 magnetization -0.2230520
augmentation part -8.1326381 magnetization -0.3093948
Broyden mixing:
rms(total) = 0.84946E+02 rms(broyden)= 0.84946E+02
rms(prec ) = 0.85001E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7508
1.1664 1.1664 0.7209 0.5114 0.5114 0.4280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -11949.54374342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.43106339
PAW double counting = 17742531.13850586-17741977.28684279
entropy T*S EENTRO = -0.02579464
eigenvalues EBANDS = -933.68632254
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 641.65980531 eV
energy without entropy = 641.68559994 energy(sigma->0) = 641.66840352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) : 0.3554519E+02 (-0.3050178E+02)
number of electron 135.9999971 magnetization -0.4007401
augmentation part -8.2092652 magnetization 0.1195123
Broyden mixing:
rms(total) = 0.23981E+02 rms(broyden)= 0.23981E+02
rms(prec ) = 0.24112E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7600
1.3663 1.3663 0.7017 0.5480 0.5480 0.3947 0.3947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -11764.27148516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.82567148
PAW double counting = 22063706.36855872-22063155.06134078
entropy T*S EENTRO = -0.01178800
eigenvalues EBANDS = -1085.48834781
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 677.20499170 eV
energy without entropy = 677.21677971 energy(sigma->0) = 677.20892104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.1903354E+01 (-0.9013693E+01)
number of electron 136.0000014 magnetization -0.4568235
augmentation part -9.1125158 magnetization -0.2498025
Broyden mixing:
rms(total) = 0.51657E+02 rms(broyden)= 0.51657E+02
rms(prec ) = 0.51733E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7367
1.4988 1.4988 0.5943 0.5943 0.6856 0.3827 0.3195 0.3195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -11821.49296867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.28546913
PAW double counting = 23446978.58447912-23446428.62435142
entropy T*S EENTRO = 0.01285726
eigenvalues EBANDS = -1030.38797617
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 675.30163720 eV
energy without entropy = 675.28877995 energy(sigma->0) = 675.29735145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.2115515E+01 (-0.3079582E+01)
number of electron 135.9999965 magnetization -0.5920601
augmentation part -7.9399230 magnetization 0.1515110
Broyden mixing:
rms(total) = 0.62144E+02 rms(broyden)= 0.62144E+02
rms(prec ) = 0.62183E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7677
1.5603 1.5603 0.6677 0.6677 0.6442 0.4985 0.4985 0.4218 0.3906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -11789.06518589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.76527764
PAW double counting = 23418399.47675655-23417849.84369120
entropy T*S EENTRO = -0.00922278
eigenvalues EBANDS = -1064.10232310
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 673.18612216 eV
energy without entropy = 673.19534494 energy(sigma->0) = 673.18919642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.7042804E+02 (-0.4384334E+02)
number of electron 136.0000015 magnetization -0.6794225
augmentation part -9.0028276 magnetization -0.0251399
Broyden mixing:
rms(total) = 0.67557E+02 rms(broyden)= 0.67557E+02
rms(prec ) = 0.67673E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7682
1.5990 1.5990 0.8255 0.8255 0.6516 0.5631 0.5631 0.4235 0.3159 0.3159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -11841.82114313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.59086434
PAW double counting = 22885121.81027485-22884574.15907774
entropy T*S EENTRO = -0.00967257
eigenvalues EBANDS = -1085.96650045
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 602.75808284 eV
energy without entropy = 602.76775541 energy(sigma->0) = 602.76130703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.1647637E+02 (-0.6526341E+01)
number of electron 136.0000008 magnetization -1.0475480
augmentation part -9.1796859 magnetization 0.6356378
Broyden mixing:
rms(total) = 0.62288E+02 rms(broyden)= 0.62288E+02
rms(prec ) = 0.62383E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8193
1.2853 1.2853 1.4590 1.4590 0.6340 0.6340 0.5915 0.5349 0.4277 0.4277
0.2739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -11793.15363636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.07063214
PAW double counting = 21950540.09452996-21949993.64697397
entropy T*S EENTRO = -0.00152974
eigenvalues EBANDS = -1152.43511573
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 586.28170824 eV
energy without entropy = 586.28323798 energy(sigma->0) = 586.28221815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.2885873E+02 (-0.5493875E+01)
number of electron 136.0000015 magnetization -1.1628892
augmentation part -9.0154565 magnetization 0.3698600
Broyden mixing:
rms(total) = 0.73635E+02 rms(broyden)= 0.73635E+02
rms(prec ) = 0.73754E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8321
2.2911 1.3639 1.3639 1.0042 0.6598 0.6598 0.4689 0.4689 0.5534 0.5534
0.3493 0.2487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -11776.88090493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.71283268
PAW double counting = 21822331.80439603-21821788.46404001
entropy T*S EENTRO = 0.00697394
eigenvalues EBANDS = -1200.82568505
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 557.42297352 eV
energy without entropy = 557.41599958 energy(sigma->0) = 557.42064888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.2410336E+02 (-0.1100820E+01)
number of electron 136.0000016 magnetization -1.1930947
augmentation part -9.0806788 magnetization 0.3163937
Broyden mixing:
rms(total) = 0.73045E+02 rms(broyden)= 0.73045E+02
rms(prec ) = 0.73149E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8640
2.5540 1.5057 1.5057 0.9552 0.7444 0.7444 0.5702 0.5702 0.5039 0.4656
0.4239 0.4239 0.2647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -11757.87352956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.61029901
PAW double counting = 21405535.64556453-21404992.79263879
entropy T*S EENTRO = -0.03290360
eigenvalues EBANDS = -1193.30492750
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 581.52633229 eV
energy without entropy = 581.55923589 energy(sigma->0) = 581.53730016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.5563868E+02 (-0.2541842E+01)
number of electron 136.0000008 magnetization -1.2172924
augmentation part -9.1641840 magnetization 0.7999287
Broyden mixing:
rms(total) = 0.61350E+02 rms(broyden)= 0.61350E+02
rms(prec ) = 0.61429E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8388
2.5525 1.5506 1.5506 0.9531 0.7796 0.7796 0.5772 0.5772 0.5727 0.4289
0.4289 0.3624 0.3624 0.2676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -11767.70686687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.61353238
PAW double counting = 20443322.71550497-20442779.54829959
entropy T*S EENTRO = -0.01051197
eigenvalues EBANDS = -1124.16634846
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 637.16501192 eV
energy without entropy = 637.17552389 energy(sigma->0) = 637.16851591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2328
total energy-change (2. order) : 0.2227964E+02 (-0.6109123E+01)
number of electron 135.9999977 magnetization -1.2477055
augmentation part -7.9624010 magnetization 0.8733364
Broyden mixing:
rms(total) = 0.46724E+02 rms(broyden)= 0.46724E+02
rms(prec ) = 0.46763E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7996
2.6258 1.5395 1.5395 0.9337 0.7433 0.7433 0.6737 0.5430 0.5430 0.3559
0.3559 0.4409 0.3477 0.3477 0.2609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -11802.67923849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.33534872
PAW double counting = 19515028.61315314-19514484.99229153
entropy T*S EENTRO = 0.00053951
eigenvalues EBANDS = -1065.65722532
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 659.44465481 eV
energy without entropy = 659.44411530 energy(sigma->0) = 659.44447498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) : 0.2033316E+01 (-0.2278185E+01)
number of electron 135.9999977 magnetization -1.2564263
augmentation part -8.0488984 magnetization 1.0701228
Broyden mixing:
rms(total) = 0.44144E+02 rms(broyden)= 0.44144E+02
rms(prec ) = 0.44185E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7616
2.5148 1.5257 1.5257 0.9950 0.7108 0.7108 0.6773 0.5195 0.5195 0.4083
0.4083 0.4554 0.3658 0.3658 0.2572 0.2256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -11811.24416092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.59091324
PAW double counting = 19262474.34408013-19261930.77461454
entropy T*S EENTRO = -0.01406915
eigenvalues EBANDS = -1055.73741771
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 661.47797079 eV
energy without entropy = 661.49203993 energy(sigma->0) = 661.48266050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.2014503E+01 (-0.6181566E+00)
number of electron 136.0000007 magnetization -1.2563022
augmentation part -8.9508778 magnetization 0.8576284
Broyden mixing:
rms(total) = 0.43153E+02 rms(broyden)= 0.43152E+02
rms(prec ) = 0.43232E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7214
2.5193 1.5275 1.5275 0.9925 0.7135 0.7135 0.6799 0.5178 0.5178 0.4068
0.4068 0.4572 0.3622 0.3622 0.2524 0.2524 0.0552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -11813.49427150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.12279616
PAW double counting = 19392202.07153861-19391658.52127565
entropy T*S EENTRO = -0.00161853
eigenvalues EBANDS = -1055.96317555
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 659.46346744 eV
energy without entropy = 659.46508597 energy(sigma->0) = 659.46400695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.1216012E+01 (-0.9892108E-01)
number of electron 136.0000012 magnetization -1.2552768
augmentation part -9.0499661 magnetization 0.8716289
Broyden mixing:
rms(total) = 0.42399E+02 rms(broyden)= 0.42399E+02
rms(prec ) = 0.42489E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7068
2.5200 1.5292 1.5292 0.9959 0.7142 0.7142 0.6730 0.4747 0.4747 0.4996
0.4996 0.4517 0.3692 0.3692 0.2762 0.2618 0.1856 0.1856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -11814.49417011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.00944104
PAW double counting = 19329122.67783932-19328579.17508978
entropy T*S EENTRO = 0.01007577
eigenvalues EBANDS = -1056.25682525
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 658.24745515 eV
energy without entropy = 658.23737938 energy(sigma->0) = 658.24409656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) :-0.5770756E-01 (-0.1371243E-01)
number of electron 136.0000013 magnetization -1.2528354
augmentation part -9.0749650 magnetization 0.8422845
Broyden mixing:
rms(total) = 0.41722E+02 rms(broyden)= 0.41722E+02
rms(prec ) = 0.41815E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6989
2.5155 1.5296 1.5296 0.9929 0.4676 0.7066 0.7066 0.6798 0.4995 0.4995
0.5091 0.5091 0.4532 0.3682 0.3682 0.2605 0.2605 0.2118 0.2118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -11816.93653576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.93791818
PAW double counting = 19291251.20889031-19290707.72509687
entropy T*S EENTRO = 0.01206811
eigenvalues EBANDS = -1053.92672625
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 658.18974759 eV
energy without entropy = 658.17767948 energy(sigma->0) = 658.18572489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.1495485E+00 (-0.1963859E-02)
number of electron 136.0000013 magnetization -1.2405874
augmentation part -9.0765010 magnetization 0.8178144
Broyden mixing:
rms(total) = 0.41699E+02 rms(broyden)= 0.41699E+02
rms(prec ) = 0.41793E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6725
2.5205 1.5297 1.5297 0.9889 0.7067 0.7067 0.6820 0.5135 0.5135 0.5080
0.5080 0.4548 0.3721 0.3721 0.2672 0.2672 0.2253 0.2253 0.2922 0.2657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -11816.76172909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.93400014
PAW double counting = 19295776.82949538-19295233.35802296
entropy T*S EENTRO = 0.01177712
eigenvalues EBANDS = -1054.24238744
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 658.04019910 eV
energy without entropy = 658.02842198 energy(sigma->0) = 658.03627339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.2710108E-01 (-0.1091595E-01)
number of electron 136.0000013 magnetization -1.2599113
augmentation part -9.0718617 magnetization 0.6438830
Broyden mixing:
rms(total) = 0.41685E+02 rms(broyden)= 0.41685E+02
rms(prec ) = 0.41778E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6546
2.5211 1.5295 1.5295 0.9888 0.7076 0.7076 0.4151 0.6822 0.5124 0.5124
0.5065 0.5065 0.4558 0.3760 0.3760 0.2694 0.2694 0.2284 0.2284 0.2120
0.2120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -11815.95621715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.96029518
PAW double counting = 19310972.18924692-19310428.72879838
entropy T*S EENTRO = 0.00856751
eigenvalues EBANDS = -1055.03447192
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 658.01309802 eV
energy without entropy = 658.00453051 energy(sigma->0) = 658.01024219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.5982502E+00 (-0.1095066E-01)
number of electron 136.0000012 magnetization -1.2325673
augmentation part -9.0557566 magnetization 0.8393131
Broyden mixing:
rms(total) = 0.41390E+02 rms(broyden)= 0.41390E+02
rms(prec ) = 0.41481E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6786
2.5239 1.5274 1.5274 0.9865 0.5540 0.7069 0.7069 0.5179 0.5179 0.6837
0.5491 0.5491 0.5123 0.5123 0.4530 0.3649 0.3649 0.2944 0.2944 0.2702
0.2565 0.2565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -11816.16853658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.04726258
PAW double counting = 19284987.65254682-19284444.19111285
entropy T*S EENTRO = 0.00817951
eigenvalues EBANDS = -1054.13753231
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 658.61134824 eV
energy without entropy = 658.60316873 energy(sigma->0) = 658.60862174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.9071712E+00 (-0.1304953E-01)
number of electron 136.0000012 magnetization -0.9643364
augmentation part -9.0536300 magnetization 0.9653993
Broyden mixing:
rms(total) = 0.41594E+02 rms(broyden)= 0.41594E+02
rms(prec ) = 0.41686E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7487
2.5298 1.5144 1.5144 1.0848 1.0848 0.7156 0.9642 0.7052 0.7052 0.6548
0.6548 0.6974 0.5537 0.5537 0.4422 0.4422 0.4771 0.4354 0.4354 0.2787
0.2787 0.2485 0.2485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -11818.77356761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.94393816
PAW double counting = 19293846.87242833-19293303.33242308
entropy T*S EENTRO = 0.00945034
eigenvalues EBANDS = -1050.80849658
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 659.51851947 eV
energy without entropy = 659.50906912 energy(sigma->0) = 659.51536935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.1373409E+02 (-0.7068071E+00)
number of electron 136.0000003 magnetization -0.8822668
augmentation part -8.5473233 magnetization -0.0766164
Broyden mixing:
rms(total) = 0.43352E+02 rms(broyden)= 0.43352E+02
rms(prec ) = 0.43401E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7464
2.5300 1.5111 1.5111 1.2379 1.2379 0.7296 0.9594 0.7172 0.7172 0.6553
0.6553 0.6949 0.5550 0.5550 0.4684 0.4684 0.4740 0.4157 0.4157 0.3474
0.2794 0.2794 0.2486 0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -11848.92644925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.28834553
PAW double counting = 19143883.66679911-19143339.36552683
entropy T*S EENTRO = -0.01780388
eigenvalues EBANDS = -1009.31113446
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 673.25260537 eV
energy without entropy = 673.27040925 energy(sigma->0) = 673.25854000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.3485487E+01 (-0.3103142E+00)
number of electron 135.9999994 magnetization -0.8037352
augmentation part -8.3202808 magnetization -0.4011593
Broyden mixing:
rms(total) = 0.46002E+02 rms(broyden)= 0.46002E+02
rms(prec ) = 0.46041E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7280
2.5556 1.5163 1.5163 1.2474 1.2474 0.7306 0.9513 0.7126 0.7126 0.6542
0.6542 0.6876 0.5527 0.5527 0.4862 0.4511 0.4511 0.4304 0.4304 0.2787
0.2787 0.2486 0.2486 0.3029 0.3029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -11856.80355856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.98669779
PAW double counting = 19129766.72833417-19129222.21880903
entropy T*S EENTRO = -0.01997378
eigenvalues EBANDS = -998.45626867
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 676.73809255 eV
energy without entropy = 676.75806634 energy(sigma->0) = 676.74475048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.6028476E+01 (-0.7304127E-01)
number of electron 135.9999997 magnetization -0.5759663
augmentation part -8.3725480 magnetization -0.2982720
Broyden mixing:
rms(total) = 0.44910E+02 rms(broyden)= 0.44910E+02
rms(prec ) = 0.44951E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7575
2.5203 1.5339 1.5339 1.4052 1.4052 0.7390 0.9760 0.7812 0.7812 0.6826
0.6826 0.6191 0.6191 0.6418 0.5456 0.5456 0.4466 0.4466 0.4786 0.4377
0.4377 0.3787 0.2792 0.2792 0.2486 0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -11875.90459841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.55482323
PAW double counting = 18875139.77560107-18874595.12237750
entropy T*S EENTRO = -0.02160803
eigenvalues EBANDS = -973.90069164
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 682.76656848 eV
energy without entropy = 682.78817651 energy(sigma->0) = 682.77377115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) : 0.1283905E+02 (-0.3149420E+01)
number of electron 135.9999995 magnetization -0.3577417
augmentation part -8.4134216 magnetization -0.7582671
Broyden mixing:
rms(total) = 0.42108E+02 rms(broyden)= 0.42108E+02
rms(prec ) = 0.42149E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7679
2.5465 1.5595 1.5595 1.5326 1.5326 0.7416 0.8992 0.8992 0.9682 0.6988
0.6988 0.6355 0.6355 0.6453 0.5602 0.5602 0.4905 0.4414 0.4414 0.4252
0.4252 0.3907 0.3907 0.2789 0.2789 0.2486 0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -11914.92215712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.20242047
PAW double counting = 18414673.23242053-18414128.24210025
entropy T*S EENTRO = -0.00943525
eigenvalues EBANDS = -922.74575581
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 695.60561785 eV
energy without entropy = 695.61505310 energy(sigma->0) = 695.60876293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) : 0.8439260E+01 (-0.2238694E+00)
number of electron 135.9999997 magnetization -0.3094517
augmentation part -8.6398102 magnetization -1.0546915
Broyden mixing:
rms(total) = 0.41139E+02 rms(broyden)= 0.41139E+02
rms(prec ) = 0.41165E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7415
2.5390 1.5637 1.5637 1.5329 1.5329 0.7416 0.8966 0.8966 0.9720 0.6999
0.6999 0.6332 0.6332 0.6446 0.5578 0.5578 0.4887 0.4405 0.4405 0.4239
0.4239 0.3801 0.3801 0.2788 0.2788 0.2487 0.2487 0.0634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -11948.44291504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.65430895
PAW double counting = 18127356.59302861-18126811.34817656
entropy T*S EENTRO = -0.01572760
eigenvalues EBANDS = -882.58208874
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 704.04487795 eV
energy without entropy = 704.06060554 energy(sigma->0) = 704.05012048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.2143234E+01 (-0.1398750E+01)
number of electron 135.9999997 magnetization -0.1570944
augmentation part -8.6822235 magnetization -1.2207073
Broyden mixing:
rms(total) = 0.39889E+02 rms(broyden)= 0.39889E+02
rms(prec ) = 0.39911E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7321
2.5390 1.5871 1.5871 1.5333 1.5333 0.7418 0.8982 0.8982 0.9738 0.6993
0.6993 0.6343 0.6343 0.6428 0.5554 0.5554 0.4891 0.4407 0.4407 0.4191
0.4191 0.3824 0.3824 0.2789 0.2789 0.2486 0.2486 0.2449 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -11950.16358975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.46594769
PAW double counting = 17971914.53356529-17971369.29355590
entropy T*S EENTRO = -0.02347775
eigenvalues EBANDS = -882.18041613
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 701.90164429 eV
energy without entropy = 701.92512205 energy(sigma->0) = 701.90947021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.1910079E+01 (-0.8945822E-01)
number of electron 135.9999997 magnetization 0.0785785
augmentation part -8.6871707 magnetization -1.0459401
Broyden mixing:
rms(total) = 0.36982E+02 rms(broyden)= 0.36982E+02
rms(prec ) = 0.37005E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7775
2.5403 1.8621 1.8621 1.4889 1.4889 1.0217 1.0217 0.7425 0.9787 0.6525
0.6525 0.6658 0.6658 0.6846 0.6846 0.6537 0.5604 0.5604 0.4568 0.4568
0.4653 0.4359 0.4359 0.4173 0.4173 0.3970 0.2790 0.2790 0.2486 0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -11958.17203439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.51158403
PAW double counting = 17682543.07360661-17681997.67396272
entropy T*S EENTRO = -0.02449815
eigenvalues EBANDS = -873.37487045
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 703.81172309 eV
energy without entropy = 703.83622124 energy(sigma->0) = 703.81988914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.8781638E-01 (-0.4683626E-01)
number of electron 135.9999997 magnetization 0.5681517
augmentation part -8.6842843 magnetization -0.6826399
Broyden mixing:
rms(total) = 0.36170E+02 rms(broyden)= 0.36170E+02
rms(prec ) = 0.36193E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8096
2.5148 2.1447 2.1447 1.4492 1.4492 1.2046 1.2046 0.7425 0.9012 0.9012
0.9811 0.6220 0.6220 0.6778 0.6778 0.5430 0.5430 0.5001 0.5001 0.5685
0.5685 0.4306 0.4306 0.4360 0.4360 0.4242 0.4242 0.2790 0.2790 0.2486
0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -11964.99861446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.03174584
PAW double counting = 17509967.07883830-17509421.49318643
entropy T*S EENTRO = -0.02379285
eigenvalues EBANDS = -867.12702547
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 703.89953947 eV
energy without entropy = 703.92333232 energy(sigma->0) = 703.90747042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.1760731E+01 (-0.1608394E+00)
number of electron 135.9999996 magnetization 1.0410556
augmentation part -8.6722104 magnetization -0.4314482
Broyden mixing:
rms(total) = 0.34285E+02 rms(broyden)= 0.34285E+02
rms(prec ) = 0.34309E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8347
2.4620 2.4620 2.4751 1.4371 1.4371 1.2521 1.2521 0.7425 1.0287 1.0287
0.9928 0.6983 0.6983 0.6138 0.6138 0.5787 0.5787 0.5370 0.5370 0.5796
0.4567 0.4567 0.4311 0.4311 0.5168 0.4557 0.4557 0.4452 0.2790 0.2790
0.2486 0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -11973.03377741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.78926001
PAW double counting = 17071212.54085675-17070666.61895984
entropy T*S EENTRO = -0.02125396
eigenvalues EBANDS = -860.43386363
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 702.13880811 eV
energy without entropy = 702.16006208 energy(sigma->0) = 702.14589277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.2964432E+00 (-0.1231041E+01)
number of electron 135.9999998 magnetization 1.2656401
augmentation part -8.5981467 magnetization 0.0150354
Broyden mixing:
rms(total) = 0.26458E+02 rms(broyden)= 0.26458E+02
rms(prec ) = 0.26484E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8195
2.4975 2.4975 2.2870 1.3822 1.3822 1.2682 1.2682 1.0854 1.0854 0.7425
1.0799 0.7056 0.7056 0.6177 0.6177 0.5695 0.5695 0.5540 0.5540 0.5776
0.5776 0.4562 0.4562 0.4282 0.4282 0.4048 0.4048 0.3933 0.3933 0.2790
0.2790 0.2486 0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -11992.66447962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.33777906
PAW double counting = 16090692.60063316-16090146.31536800
entropy T*S EENTRO = -0.02130887
eigenvalues EBANDS = -839.32151252
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 702.43525131 eV
energy without entropy = 702.45656018 energy(sigma->0) = 702.44235427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.3584118E+01 (-0.8226539E+00)
number of electron 135.9999997 magnetization 1.4421171
augmentation part -8.5819898 magnetization 0.3860732
Broyden mixing:
rms(total) = 0.22694E+02 rms(broyden)= 0.22694E+02
rms(prec ) = 0.22719E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8040
2.5029 2.5029 2.2159 1.2867 1.2867 1.3411 1.3411 1.1276 1.1276 0.7425
1.1066 0.7082 0.7082 0.6181 0.6181 0.5732 0.5732 0.5523 0.5523 0.5825
0.5653 0.4330 0.4330 0.4252 0.4252 0.4289 0.4289 0.3983 0.2790 0.2790
0.2486 0.2486 0.3380 0.3380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12013.91634748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.30457022
PAW double counting = 15788587.76505341-15788041.22308971
entropy T*S EENTRO = -0.02107725
eigenvalues EBANDS = -814.77566527
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 706.01936970 eV
energy without entropy = 706.04044696 energy(sigma->0) = 706.02639545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.3509175E+01 (-0.8976959E+00)
number of electron 135.9999993 magnetization 1.3479429
augmentation part -8.5783488 magnetization 0.3208456
Broyden mixing:
rms(total) = 0.19769E+02 rms(broyden)= 0.19769E+02
rms(prec ) = 0.19792E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8041
2.5241 2.5241 2.2668 1.3241 1.3241 1.2682 1.2682 1.1866 1.1866 0.7425
1.0883 0.7163 0.7163 0.6161 0.6161 0.5884 0.5884 0.5748 0.5748 0.4584
0.4584 0.5584 0.5584 0.4459 0.4459 0.4236 0.4236 0.4135 0.4135 0.3979
0.3979 0.2790 0.2790 0.2486 0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12028.68200979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.57393027
PAW double counting = 15529004.88622020-15528458.16593586
entropy T*S EENTRO = -0.00551738
eigenvalues EBANDS = -796.42534845
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 709.52854467 eV
energy without entropy = 709.53406205 energy(sigma->0) = 709.53038380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.6678692E+00 (-0.4213696E+00)
number of electron 135.9999990 magnetization 1.3488382
augmentation part -8.4711557 magnetization 1.1097317
Broyden mixing:
rms(total) = 0.19191E+02 rms(broyden)= 0.19191E+02
rms(prec ) = 0.19211E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7869
2.5528 2.5528 2.2836 1.3011 1.3011 1.2831 1.2831 1.1714 1.1714 0.7425
1.0847 0.7123 0.7123 0.6201 0.6201 0.5893 0.5893 0.1484 0.5752 0.5752
0.4479 0.4479 0.5607 0.5607 0.4422 0.4422 0.4212 0.4212 0.4218 0.4218
0.4077 0.4077 0.2790 0.2790 0.2486 0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12030.44090382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.34552110
PAW double counting = 15501076.71147972-15500530.02458961
entropy T*S EENTRO = -0.01580042
eigenvalues EBANDS = -794.51905552
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 708.86067548 eV
energy without entropy = 708.87647590 energy(sigma->0) = 708.86594229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.3176446E+00 (-0.1641959E-01)
number of electron 135.9999990 magnetization 1.3629631
augmentation part -8.4649523 magnetization 1.1208111
Broyden mixing:
rms(total) = 0.18847E+02 rms(broyden)= 0.18847E+02
rms(prec ) = 0.18867E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7707
2.5706 2.5706 2.3160 1.2947 1.2947 1.3085 1.3085 1.1488 1.1488 0.7425
1.0725 0.7138 0.7138 0.6170 0.6170 0.5905 0.5905 0.5718 0.5718 0.5586
0.5586 0.4361 0.4361 0.4420 0.4420 0.4221 0.4221 0.4212 0.4212 0.4087
0.4087 0.2790 0.2790 0.2486 0.2486 0.1606 0.1606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12032.15726411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.35320522
PAW double counting = 15482989.47858273-15482442.77714614
entropy T*S EENTRO = -0.01603581
eigenvalues EBANDS = -792.49167758
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 709.17832010 eV
energy without entropy = 709.19435591 energy(sigma->0) = 709.18366537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.1600928E+00 (-0.1529311E-02)
number of electron 135.9999990 magnetization 1.3079118
augmentation part -8.4700083 magnetization 1.0501032
Broyden mixing:
rms(total) = 0.18602E+02 rms(broyden)= 0.18602E+02
rms(prec ) = 0.18622E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7700
2.5893 2.5893 2.3613 1.2924 1.2924 1.3148 1.3148 1.1574 1.1574 0.7425
1.0526 0.7173 0.7173 0.6191 0.6191 0.6067 0.6067 0.3848 0.3848 0.5656
0.5656 0.5666 0.5666 0.4385 0.4385 0.4394 0.4394 0.4185 0.4185 0.4241
0.4241 0.4154 0.4154 0.2790 0.2790 0.2486 0.2486 0.1498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12032.91634513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.26874514
PAW double counting = 15467707.74655182-15467161.02931470
entropy T*S EENTRO = -0.01576503
eigenvalues EBANDS = -791.67303516
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 709.33841289 eV
energy without entropy = 709.35417791 energy(sigma->0) = 709.34366789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.1917713E+01 (-0.3562423E+01)
number of electron 135.9999986 magnetization 1.2535489
augmentation part -8.4728946 magnetization 0.3093733
Broyden mixing:
rms(total) = 0.17591E+02 rms(broyden)= 0.17591E+02
rms(prec ) = 0.17608E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7603
2.5960 2.5960 2.3822 1.2939 1.2939 1.3178 1.3178 1.1606 1.1606 0.7425
1.0453 0.7160 0.7160 0.4524 0.4524 0.6205 0.6205 0.6163 0.6163 0.5646
0.5646 0.5651 0.5651 0.4438 0.4438 0.4388 0.4388 0.4179 0.4179 0.4245
0.4245 0.4156 0.4156 0.2790 0.2790 0.2486 0.2486 0.1689 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12038.28464652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.46200992
PAW double counting = 15426644.26865945-15426097.54029677
entropy T*S EENTRO = -0.01413040
eigenvalues EBANDS = -784.20651613
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 711.25612592 eV
energy without entropy = 711.27025632 energy(sigma->0) = 711.26083606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.1362567E+01 (-0.5010657E-01)
number of electron 135.9999986 magnetization 1.2480227
augmentation part -8.4055728 magnetization 1.2205723
Broyden mixing:
rms(total) = 0.17758E+02 rms(broyden)= 0.17758E+02
rms(prec ) = 0.17775E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7469
2.5969 2.5969 2.3798 1.2993 1.2993 1.3081 1.3081 1.1697 1.1697 0.7425
1.0458 0.7167 0.7167 0.4864 0.4864 0.6223 0.6223 0.6166 0.6166 0.5637
0.5637 0.5634 0.5634 0.4523 0.4523 0.4403 0.4403 0.4200 0.4200 0.4232
0.4232 0.4118 0.4118 0.2790 0.2790 0.2486 0.2486 0.0880 0.1916 0.1916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12037.84225233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.91667030
PAW double counting = 15432579.42348825-15432032.76704100
entropy T*S EENTRO = -0.01569711
eigenvalues EBANDS = -785.48333467
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 709.89355907 eV
energy without entropy = 709.90925618 energy(sigma->0) = 709.89879144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.6047738E+00 (-0.1444295E+00)
number of electron 135.9999983 magnetization 1.3965572
augmentation part -8.3927115 magnetization 1.2664744
Broyden mixing:
rms(total) = 0.17621E+02 rms(broyden)= 0.17621E+02
rms(prec ) = 0.17637E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7543
2.6119 2.6119 2.3542 1.2806 1.2806 1.3139 1.3139 1.1801 1.1801 0.7425
1.0549 0.6148 0.5484 0.5484 0.7181 0.7181 0.6257 0.6257 0.6219 0.6219
0.5564 0.5564 0.4955 0.4955 0.5572 0.5572 0.4476 0.4476 0.4271 0.4271
0.4059 0.4059 0.4078 0.4078 0.2790 0.2790 0.2486 0.2486 0.2812 0.2812
0.1454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12039.01340812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.07535312
PAW double counting = 15427940.52119282-15427393.84615455
entropy T*S EENTRO = -0.00874732
eigenvalues EBANDS = -783.57426303
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 710.49833289 eV
energy without entropy = 710.50708022 energy(sigma->0) = 710.50124867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) : 0.1741453E+01 (-0.3715084E+01)
number of electron 135.9999985 magnetization 1.3117729
augmentation part -8.4595431 magnetization 0.4257052
Broyden mixing:
rms(total) = 0.16508E+02 rms(broyden)= 0.16508E+02
rms(prec ) = 0.16525E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7582
2.5624 2.5624 2.3408 1.2937 1.2937 1.3139 1.3139 1.1753 1.1753 0.7425
0.7524 0.7524 1.0677 0.5671 0.5671 0.7229 0.7229 0.6158 0.6158 0.6279
0.6279 0.5566 0.5566 0.5542 0.5542 0.4902 0.4902 0.4466 0.4466 0.4390
0.4390 0.4358 0.4358 0.4056 0.2486 0.2486 0.3259 0.3259 0.2790 0.2790
0.3276 0.1453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12043.04236212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.85383504
PAW double counting = 15364281.49735553-15363734.68874428
entropy T*S EENTRO = -0.01487544
eigenvalues EBANDS = -779.15281875
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 712.23978611 eV
energy without entropy = 712.25466156 energy(sigma->0) = 712.24474459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) :-0.7994199E+00 (-0.2298298E-01)
number of electron 135.9999984 magnetization 1.3875085
augmentation part -8.4411613 magnetization 0.6561836
Broyden mixing:
rms(total) = 0.16492E+02 rms(broyden)= 0.16492E+02
rms(prec ) = 0.16508E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7524
2.5604 2.5604 2.3237 1.3084 1.3084 1.2771 1.2771 1.1937 1.1937 0.7425
1.0740 0.6896 0.6701 0.6701 0.7184 0.7184 0.5651 0.5651 0.6103 0.6103
0.6276 0.6276 0.5686 0.5686 0.5528 0.5528 0.4742 0.4742 0.4420 0.4420
0.4452 0.4452 0.4479 0.4479 0.4274 0.2486 0.2486 0.3342 0.3342 0.2790
0.2790 0.3032 0.1453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12042.34194597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.75549761
PAW double counting = 15360661.14390361-15360114.41822859
entropy T*S EENTRO = -0.01547460
eigenvalues EBANDS = -779.66745681
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 711.44036625 eV
energy without entropy = 711.45584085 energy(sigma->0) = 711.44552445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) : 0.1096424E+01 (-0.3159545E+00)
number of electron 135.9999983 magnetization 1.2985197
augmentation part -8.4359534 magnetization 0.4647524
Broyden mixing:
rms(total) = 0.16427E+02 rms(broyden)= 0.16427E+02
rms(prec ) = 0.16443E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7452
2.5508 2.5508 2.3290 1.3123 1.3123 1.2703 1.2703 1.1996 1.1996 0.8152
0.7425 1.0712 0.7225 0.7225 0.7221 0.7221 0.5957 0.5957 0.6093 0.6093
0.6299 0.6299 0.5663 0.5663 0.5552 0.5552 0.4781 0.4781 0.4437 0.4437
0.4460 0.4460 0.4421 0.4421 0.4203 0.2486 0.2486 0.3309 0.3309 0.2790
0.2790 0.3126 0.1446 0.1482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12044.32139449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.81883951
PAW double counting = 15360437.28223632-15359890.43846043
entropy T*S EENTRO = -0.01556657
eigenvalues EBANDS = -777.64625114
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 712.53679040 eV
energy without entropy = 712.55235697 energy(sigma->0) = 712.54197926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.1222470E+01 (-0.3686450E-01)
number of electron 135.9999986 magnetization 1.7474594
augmentation part -8.4497024 magnetization 1.3968783
Broyden mixing:
rms(total) = 0.16396E+02 rms(broyden)= 0.16396E+02
rms(prec ) = 0.16413E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7481
2.4574 2.4574 1.4892 1.4892 1.3490 1.3490 0.9650 0.9650 0.7171 1.1017
1.1017 0.7065 0.7065 0.6445 0.6445 0.8252 0.8252 0.8176 0.8176 0.5740
0.5740 0.4749 0.4749 0.4807 0.4807 0.4794 0.4794 0.1451 0.3573 0.3573
0.2325 0.2325 0.5188 0.4552 0.4552 0.2291 0.4251 0.4251 0.2898 0.3555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12043.01424503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.80037144
PAW double counting = 15348783.40425261-15348236.70148100
entropy T*S EENTRO = -0.01334197
eigenvalues EBANDS = -779.05555894
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 711.31432046 eV
energy without entropy = 711.32766243 energy(sigma->0) = 711.31876778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.2147369E+02 (-0.8034508E+01)
number of electron 135.9999991 magnetization 1.6626043
augmentation part -8.5446555 magnetization 0.0365063
Broyden mixing:
rms(total) = 0.44407E+01 rms(broyden)= 0.44403E+01
rms(prec ) = 0.47338E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7360
2.4723 2.4723 0.9766 0.9766 1.3700 1.3700 1.4525 1.4525 0.7172 1.0264
1.0264 0.7044 0.7044 1.0535 1.0535 0.6446 0.6446 0.5893 0.5893 0.6728
0.6728 0.4949 0.4949 0.5704 0.4856 0.4856 0.4743 0.4743 0.3428 0.3428
0.1224 0.1444 0.2396 0.2396 0.4562 0.4562 0.2301 0.4183 0.4183 0.2884
0.3568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12145.42038925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.96835815
PAW double counting = 13496614.98187289-13496068.47078458
entropy T*S EENTRO = -0.00935094
eigenvalues EBANDS = -698.76743064
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 689.84062556 eV
energy without entropy = 689.84997650 energy(sigma->0) = 689.84374254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1241370E+01 (-0.7604015E+00)
number of electron 135.9999992 magnetization 1.8684036
augmentation part -8.5932476 magnetization 0.2396415
Broyden mixing:
rms(total) = 0.10933E+02 rms(broyden)= 0.10933E+02
rms(prec ) = 0.11062E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7231
2.4734 2.4734 1.3663 1.3663 1.4407 1.4407 0.9730 0.9730 0.7160 1.1608
1.1608 0.9957 0.9957 0.7046 0.7046 0.6405 0.6405 0.5997 0.5997 0.5078
0.5078 0.6377 0.6377 0.4902 0.4902 0.5503 0.4748 0.4748 0.1249 0.1249
0.4544 0.4544 0.3408 0.3408 0.1444 0.2357 0.2357 0.4175 0.4175 0.2358
0.2891 0.3569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12146.77969743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.02829291
PAW double counting = 13516546.78421159-13516000.31061247
entropy T*S EENTRO = -0.01070942
eigenvalues EBANDS = -699.55070973
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 688.59925585 eV
energy without entropy = 688.60996527 energy(sigma->0) = 688.60282565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.8848600E+01 (-0.1761242E+00)
number of electron 135.9999992 magnetization 1.9932003
augmentation part -8.6035658 magnetization 0.3193376
Broyden mixing:
rms(total) = 0.10154E+02 rms(broyden)= 0.10154E+02
rms(prec ) = 0.10287E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7229
2.4724 2.4724 0.9815 0.9815 1.3496 1.3496 1.4290 1.4290 0.7147 1.3131
1.3131 0.9384 0.9384 0.6792 0.6792 0.6845 0.6845 0.5644 0.5644 0.5322
0.5322 0.5907 0.5907 0.5020 0.5020 0.3280 0.3280 0.5480 0.4822 0.4822
0.4608 0.4608 0.3414 0.3414 0.4150 0.4150 0.1450 0.2342 0.2342 0.2172
0.2172 0.2905 0.3538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12141.35992513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.96275416
PAW double counting = 13618887.93736142-13618341.06611254
entropy T*S EENTRO = -0.01054759
eigenvalues EBANDS = -701.58523275
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 697.44785548 eV
energy without entropy = 697.45840306 energy(sigma->0) = 697.45137134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.1404959E+02 (-0.3450455E+00)
number of electron 135.9999993 magnetization 1.9141908
augmentation part -8.6214002 magnetization 0.1932830
Broyden mixing:
rms(total) = 0.73482E+01 rms(broyden)= 0.73482E+01
rms(prec ) = 0.75114E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7336
2.4721 2.4721 0.9752 0.9752 1.3952 1.3952 1.3211 1.3211 1.5434 1.4102
0.7126 0.9624 0.9624 0.6590 0.6590 0.8539 0.8539 0.5862 0.5862 0.5748
0.5748 0.5073 0.5073 0.5655 0.5655 0.5692 0.4894 0.4894 0.4546 0.4546
0.4590 0.4590 0.3447 0.3447 0.1446 0.2529 0.2529 0.2085 0.2085 0.4159
0.4159 0.2524 0.2898 0.3595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12115.21891010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.72357546
PAW double counting = 13817136.08327797-13816588.95086549
entropy T*S EENTRO = -0.02119987
eigenvalues EBANDS = -719.16634812
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 711.49744515 eV
energy without entropy = 711.51864502 energy(sigma->0) = 711.50451178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.6361472E+01 (-0.3889351E+00)
number of electron 135.9999993 magnetization 1.5649598
augmentation part -8.6102459 magnetization -0.0530473
Broyden mixing:
rms(total) = 0.49808E+01 rms(broyden)= 0.49808E+01
rms(prec ) = 0.51989E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7417
2.6343 2.4490 2.0293 2.0293 0.8954 0.7265 0.7265 1.2513 1.2513 0.7422
0.7422 0.9385 0.9385 0.9866 0.9866 0.5733 0.5733 0.6100 0.6100 0.6436
0.6436 0.4950 0.4950 0.1638 0.1638 0.1234 0.1234 0.3881 0.3881 0.2233
0.2233 0.5006 0.5006 0.4270 0.4270 0.3630 0.3630 0.4622 0.4420 0.4132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12090.76935365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.01980094
PAW double counting = 13974583.93459368-13974036.47994026
entropy T*S EENTRO = -0.02135838
eigenvalues EBANDS = -739.28028926
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 717.85891742 eV
energy without entropy = 717.88027580 energy(sigma->0) = 717.86603688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.8812048E+00 (-0.6878065E+00)
number of electron 135.9999978 magnetization 1.1741187
augmentation part -8.2328897 magnetization 0.6740810
Broyden mixing:
rms(total) = 0.41654E+01 rms(broyden)= 0.41650E+01
rms(prec ) = 0.44862E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7346
2.5892 2.4492 2.1083 1.9205 0.9086 0.7100 0.7100 1.1911 1.1911 0.9651
0.9651 1.0148 1.0148 0.7728 0.7728 0.5842 0.5842 0.7402 0.7402 0.6040
0.6040 0.4885 0.4885 0.1921 0.1921 0.3863 0.3863 0.1167 0.1167 0.2258
0.2258 0.4992 0.4992 0.4272 0.4272 0.2560 0.3634 0.3634 0.4676 0.4419
0.4124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12089.88370311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -238.84700982
PAW double counting = 14222120.55652455-14221572.49434916
entropy T*S EENTRO = -0.01493355
eigenvalues EBANDS = -742.83388255
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 716.97771259 eV
energy without entropy = 716.99264614 energy(sigma->0) = 716.98269044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.1549393E+01 (-0.3023730E+00)
number of electron 135.9999978 magnetization 0.6468642
augmentation part -8.2625763 magnetization -0.0396089
Broyden mixing:
rms(total) = 0.62143E+01 rms(broyden)= 0.62142E+01
rms(prec ) = 0.64100E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7422
2.5919 2.4394 2.1011 0.9094 1.5578 1.5578 0.6910 0.6910 1.1727 1.1727
0.7892 0.7892 0.9866 0.9866 1.0015 1.0015 0.6334 0.6334 0.5716 0.5716
0.5204 0.5204 0.1741 0.1741 0.1184 0.1184 0.4021 0.4021 0.2345 0.2345
0.5948 0.4348 0.4348 0.5155 0.5155 0.3643 0.3643 0.4362 0.4362 0.4739
0.4739 0.3814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12066.87852926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.67472228
PAW double counting = 14297597.59439756-14297049.55870073
entropy T*S EENTRO = -0.02209737
eigenvalues EBANDS = -760.42830866
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 718.52710549 eV
energy without entropy = 718.54920286 energy(sigma->0) = 718.53447128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.8302790E+00 (-0.4540598E+00)
number of electron 135.9999976 magnetization 0.5150385
augmentation part -8.2301669 magnetization 0.2401243
Broyden mixing:
rms(total) = 0.36665E+01 rms(broyden)= 0.36661E+01
rms(prec ) = 0.37450E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7351
2.5794 2.4382 2.1079 1.6421 0.9197 1.2901 1.2901 0.6942 0.6942 0.7969
0.7969 0.9658 0.9658 1.0105 1.0105 0.9866 0.9866 0.5785 0.5785 0.6249
0.6249 0.5228 0.5228 0.4636 0.4636 0.1868 0.1868 0.4183 0.4183 0.1210
0.1210 0.5033 0.5033 0.2311 0.2311 0.4349 0.4349 0.2484 0.4511 0.4511
0.3563 0.3563 0.3986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12036.78452090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -247.92981164
PAW double counting = 14367992.91464024-14367444.99638656
entropy T*S EENTRO = 0.03515785
eigenvalues EBANDS = -784.37676074
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 719.35738447 eV
energy without entropy = 719.32222662 energy(sigma->0) = 719.34566519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.8406546E+00 (-0.8619167E-01)
number of electron 135.9999976 magnetization 0.1465540
augmentation part -8.2150690 magnetization -0.2638092
Broyden mixing:
rms(total) = 0.41735E+01 rms(broyden)= 0.41734E+01
rms(prec ) = 0.42386E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7468
2.6139 2.4319 2.1350 1.5321 1.5321 0.9197 1.5177 0.6953 0.6953 1.0452
1.0452 0.9585 0.9585 0.8012 0.8012 0.9265 0.9265 0.8143 0.6124 0.6124
0.5164 0.5164 0.5184 0.5184 0.1808 0.1808 0.1143 0.1143 0.3752 0.3752
0.2344 0.2344 0.5700 0.5247 0.5247 0.4715 0.4715 0.3863 0.3863 0.3789
0.3789 0.4374 0.4374 0.4393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12040.97162432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.91225914
PAW double counting = 14404739.94019190-14404191.99083338
entropy T*S EENTRO = 0.02410533
eigenvalues EBANDS = -780.06791677
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 718.51672983 eV
energy without entropy = 718.49262450 energy(sigma->0) = 718.50869472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.4799275E+01 (-0.3564142E+01)
number of electron 135.9999987 magnetization -0.5924993
augmentation part -8.4528333 magnetization -1.0325454
Broyden mixing:
rms(total) = 0.80112E+01 rms(broyden)= 0.80106E+01
rms(prec ) = 0.81413E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7088
2.5182 1.8725 1.8725 1.3413 1.3413 1.2208 1.2208 1.2941 0.7606 0.7606
0.6598 0.8771 0.8771 0.7403 0.7403 0.7963 0.7963 0.4902 0.4902 0.6116
0.6116 0.4262 0.4262 0.3493 0.3493 0.0887 0.1673 0.1673 0.1310 0.2107
0.2107 0.5395 0.5395 0.4337 0.4337 0.4144 0.4144 0.4547 0.3511 0.3511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12064.29956527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.70157616
PAW double counting = 14472528.34211963-14471980.34889459
entropy T*S EENTRO = -0.03102658
eigenvalues EBANDS = -760.73866842
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 713.71745483 eV
energy without entropy = 713.74848141 energy(sigma->0) = 713.72779702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.6288570E+01 (-0.7864341E+00)
number of electron 135.9999996 magnetization -0.6837023
augmentation part -8.7099302 magnetization -0.7560912
Broyden mixing:
rms(total) = 0.54869E+01 rms(broyden)= 0.54864E+01
rms(prec ) = 0.56839E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7034
2.5307 1.8515 1.8515 1.3436 1.3436 1.2180 1.2180 0.7662 0.7662 0.6525
1.3037 0.8799 0.8799 0.7800 0.7800 0.7996 0.7996 0.4592 0.4592 0.6366
0.6366 0.3847 0.3847 0.4335 0.4335 0.6053 0.1492 0.1492 0.0883 0.1226
0.2205 0.2205 0.4368 0.4368 0.5171 0.3953 0.3953 0.3251 0.3603 0.3603
0.4651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12059.85240952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.11765940
PAW double counting = 14375378.07448910-14374830.50068145
entropy T*S EENTRO = -0.01387367
eigenvalues EBANDS = -766.65604658
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 707.42888469 eV
energy without entropy = 707.44275837 energy(sigma->0) = 707.43350925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) : 0.2346877E+00 (-0.4241454E-01)
number of electron 135.9999995 magnetization -0.9353309
augmentation part -8.6992600 magnetization -1.0345284
Broyden mixing:
rms(total) = 0.51397E+01 rms(broyden)= 0.51397E+01
rms(prec ) = 0.53456E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7056
2.4554 1.7005 1.7005 1.5081 1.4021 1.4021 0.6765 0.9723 0.9723 0.7141
0.7141 1.0954 1.0954 0.7933 0.7933 0.8269 0.8269 0.7141 0.7141 0.5444
0.5444 0.3837 0.3837 0.5955 0.5955 0.4322 0.4322 0.1720 0.1720 0.0858
0.0982 0.4394 0.4394 0.2038 0.2038 0.4171 0.4171 0.4343 0.4343 0.4316
0.3481 0.3481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12055.64746408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.59725536
PAW double counting = 14386294.04354315-14385746.52165974
entropy T*S EENTRO = -0.00959893
eigenvalues EBANDS = -770.09905887
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 707.66357238 eV
energy without entropy = 707.67317131 energy(sigma->0) = 707.66677202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.6061240E+00 (-0.6066689E-01)
number of electron 135.9999995 magnetization -1.3423717
augmentation part -8.6939126 magnetization -1.5180048
Broyden mixing:
rms(total) = 0.48133E+01 rms(broyden)= 0.48133E+01
rms(prec ) = 0.50290E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7148
2.4226 1.7987 1.6671 1.6671 1.5375 1.1480 1.1480 1.3393 0.8895 0.8895
0.5919 0.6948 0.6948 1.1528 1.1528 0.6897 0.6897 0.7019 0.7019 0.3886
0.3886 0.5050 0.5050 0.5729 0.5729 0.0909 0.1484 0.1484 0.4860 0.4860
0.3000 0.3000 0.1759 0.2205 0.5282 0.5282 0.4810 0.4810 0.3759 0.3759
0.3572 0.3572 0.3831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12049.05195816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.07558845
PAW double counting = 14344585.36681597-14344038.12692923
entropy T*S EENTRO = -0.00742178
eigenvalues EBANDS = -775.54253616
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 707.05744841 eV
energy without entropy = 707.06487019 energy(sigma->0) = 707.05992234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1202013E+01 (-0.9930987E-01)
number of electron 135.9999995 magnetization -1.5269915
augmentation part -8.7158599 magnetization -1.7462523
Broyden mixing:
rms(total) = 0.47191E+01 rms(broyden)= 0.47191E+01
rms(prec ) = 0.49444E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7206
2.4281 1.7133 1.7133 1.7371 1.7371 1.3175 1.3175 1.3468 1.3468 0.7865
0.7865 0.4830 0.7059 0.7059 1.0545 0.7504 0.7504 0.4721 0.4721 0.6237
0.6237 0.5325 0.5325 0.5995 0.5995 0.1451 0.1451 0.0897 0.2276 0.2276
0.4487 0.4487 0.1839 0.5379 0.5379 0.4446 0.4446 0.3659 0.3659 0.4353
0.4353 0.3567 0.3567 0.3752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12043.39840806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.72009310
PAW double counting = 14342960.87255654-14342413.85300311
entropy T*S EENTRO = -0.00283106
eigenvalues EBANDS = -781.53785238
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 705.85543504 eV
energy without entropy = 705.85826610 energy(sigma->0) = 705.85637873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.5201921E+00 (-0.6394804E-01)
number of electron 135.9999994 magnetization -1.5472819
augmentation part -8.7073502 magnetization -0.9897289
Broyden mixing:
rms(total) = 0.50404E+01 rms(broyden)= 0.50403E+01
rms(prec ) = 0.52516E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6901
2.5201 1.6156 1.6156 1.6398 1.6398 1.5455 0.8847 0.8847 1.1754 1.1754
0.5840 0.5840 0.2352 0.4144 0.4144 0.6585 0.6585 0.6608 0.6608 0.7016
0.7016 0.5733 0.5733 0.4139 0.4139 0.1396 0.1396 0.0473 0.0687 0.3385
0.3385 0.5157 0.5157 0.2638 0.2638 0.4882 0.4125 0.4125 0.3420 0.3741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12042.47316469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.52550711
PAW double counting = 14371513.71999227-14370966.63380650
entropy T*S EENTRO = -0.04164804
eigenvalues EBANDS = -783.20568917
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 705.33524298 eV
energy without entropy = 705.37689102 energy(sigma->0) = 705.34912566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.1729423E+01 (-0.1321819E+00)
number of electron 135.9999994 magnetization -1.8244802
augmentation part -8.7668010 magnetization -1.5161335
Broyden mixing:
rms(total) = 0.50132E+01 rms(broyden)= 0.50132E+01
rms(prec ) = 0.52324E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6809
2.5244 1.6436 1.6436 1.6461 1.6461 1.6168 1.0294 1.0294 0.4397 0.5718
0.5718 0.8451 0.8451 0.8881 0.5202 0.5202 0.7397 0.7397 0.4369 0.4369
0.6299 0.6299 0.2088 0.2088 0.3163 0.3163 0.6848 0.0535 0.1011 0.1011
0.2638 0.2638 0.2500 0.5201 0.5201 0.4630 0.4630 0.3838 0.3838 0.4265
0.3930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12043.30579762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.61512396
PAW double counting = 14397573.09758507-14397026.05791688
entropy T*S EENTRO = -0.01978396
eigenvalues EBANDS = -783.98820842
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 703.60582046 eV
energy without entropy = 703.62560442 energy(sigma->0) = 703.61241511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.7458752E+00 (-0.1833067E+00)
number of electron 135.9999992 magnetization -1.4332461
augmentation part -8.7835837 magnetization -0.5520073
Broyden mixing:
rms(total) = 0.54664E+01 rms(broyden)= 0.54664E+01
rms(prec ) = 0.56740E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6823
2.5274 1.5808 1.5808 1.7065 1.6381 1.6381 1.0372 1.0372 0.4275 0.5916
0.5916 0.2770 0.8492 0.8492 0.9105 0.8401 0.8401 0.4845 0.4845 0.6320
0.6320 0.4512 0.4512 0.6609 0.3245 0.3245 0.2038 0.2038 0.0619 0.5614
0.5614 0.1181 0.2161 0.2161 0.2382 0.4875 0.3835 0.3835 0.4191 0.4191
0.4079 0.4079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12040.44954054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.28245357
PAW double counting = 14449243.00095357-14448695.91650518
entropy T*S EENTRO = -0.00500992
eigenvalues EBANDS = -787.98256534
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 702.85994524 eV
energy without entropy = 702.86495516 energy(sigma->0) = 702.86161521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.3485253E+00 (-0.1162373E+00)
number of electron 135.9999996 magnetization -1.3629431
augmentation part -8.7442794 magnetization -1.5236298
Broyden mixing:
rms(total) = 0.62803E+01 rms(broyden)= 0.62803E+01
rms(prec ) = 0.64620E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6912
2.5260 1.8478 1.7573 1.5681 1.5681 1.4928 1.0443 1.0443 0.5354 0.3866
0.7494 0.7494 0.8345 0.8345 0.5533 0.5533 0.9042 0.8251 0.8251 0.4288
0.4288 0.2583 0.2583 0.6092 0.6092 0.7077 0.3356 0.3356 0.0594 0.0903
0.1496 0.1496 0.5708 0.5708 0.4219 0.4219 0.2988 0.2988 0.4843 0.4228
0.4228 0.3936 0.3936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12046.14806168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.83930961
PAW double counting = 14449708.46965319-14449161.06962444
entropy T*S EENTRO = -0.01425484
eigenvalues EBANDS = -782.68499831
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 703.20847053 eV
energy without entropy = 703.22272537 energy(sigma->0) = 703.21322214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) : 0.4522209E+00 (-0.2878395E-01)
number of electron 135.9999995 magnetization -1.2564694
augmentation part -8.7098182 magnetization -1.3076570
Broyden mixing:
rms(total) = 0.64543E+01 rms(broyden)= 0.64543E+01
rms(prec ) = 0.66316E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7022
2.5299 1.9374 1.8258 1.5918 1.5918 1.5417 1.1459 1.1459 0.8989 0.8989
0.5188 0.3316 0.8314 0.8314 0.9023 0.8153 0.8153 0.5475 0.5475 0.7098
0.3038 0.3038 0.4270 0.4270 0.5840 0.5840 0.3289 0.3289 0.0615 0.1192
0.1192 0.5899 0.5899 0.1495 0.4179 0.4179 0.2598 0.4578 0.4578 0.4716
0.3555 0.3555 0.4136 0.4136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12050.98074682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.42046172
PAW double counting = 14451433.55008314-14450885.93896232
entropy T*S EENTRO = -0.02778030
eigenvalues EBANDS = -779.01650674
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 703.66069146 eV
energy without entropy = 703.68847176 energy(sigma->0) = 703.66995156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.1925577E+01 (-0.2184988E-01)
number of electron 135.9999995 magnetization -1.4278744
augmentation part -8.6701283 magnetization -1.3766626
Broyden mixing:
rms(total) = 0.64862E+01 rms(broyden)= 0.64861E+01
rms(prec ) = 0.66618E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7022
2.4940 2.1041 1.7106 1.7106 1.2529 1.2529 1.2671 1.2671 0.2952 0.7982
0.7982 0.6864 0.6864 0.9910 0.9910 0.4556 0.4556 0.2195 0.2195 0.3737
0.3737 0.6044 0.6044 0.6858 0.0605 0.0910 0.1854 0.1854 0.2464 0.2464
0.4803 0.4803 0.3967 0.3967 0.5564 0.5308 0.5308 0.4907 0.4907 0.4234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12056.18921676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.14816481
PAW double counting = 14431915.54992869-14431367.72876012
entropy T*S EENTRO = -0.03685571
eigenvalues EBANDS = -774.35572908
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 705.58626843 eV
energy without entropy = 705.62312414 energy(sigma->0) = 705.59855366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.9130670E+01 (-0.2833525E+00)
number of electron 135.9999996 magnetization -1.7994115
augmentation part -8.7611947 magnetization -1.9469506
Broyden mixing:
rms(total) = 0.54320E+01 rms(broyden)= 0.54318E+01
rms(prec ) = 0.56601E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6974
2.4669 2.0973 1.7325 1.7325 1.2222 1.2222 1.4317 1.4317 0.2898 0.6856
0.6856 1.0493 0.6997 0.6997 0.9231 0.5099 0.5099 0.2642 0.2642 0.7493
0.2069 0.2069 0.3369 0.3369 0.0759 0.1293 0.1817 0.1817 0.2803 0.2803
0.5189 0.5189 0.6077 0.6077 0.5565 0.5419 0.5419 0.4737 0.4737 0.4347
0.4347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12063.10374876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.66064883
PAW double counting = 14381431.56960875-14380884.26205321
entropy T*S EENTRO = 0.00089108
eigenvalues EBANDS = -771.58351691
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 696.45559835 eV
energy without entropy = 696.45470727 energy(sigma->0) = 696.45530132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3463064E+01 (-0.8692972E+00)
number of electron 136.0000000 magnetization -1.9042498
augmentation part -8.7458850 magnetization -0.6336840
Broyden mixing:
rms(total) = 0.52782E+01 rms(broyden)= 0.52780E+01
rms(prec ) = 0.55214E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6848
2.4622 2.0923 1.2289 1.2289 1.7308 1.7308 1.4455 1.4455 1.0595 0.2914
0.6551 0.6551 0.7025 0.7025 0.8852 0.5151 0.5151 0.2895 0.2895 0.7362
0.6662 0.6662 0.1711 0.1711 0.3331 0.3331 0.5124 0.5124 0.0598 0.0777
0.1740 0.1740 0.2791 0.2791 0.2249 0.5667 0.5366 0.5366 0.4771 0.4771
0.4479 0.4254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12059.20578002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.31385291
PAW double counting = 14389784.28552402-14389237.14142387
entropy T*S EENTRO = -0.00060444
eigenvalues EBANDS = -778.12639489
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 692.99253411 eV
energy without entropy = 692.99313855 energy(sigma->0) = 692.99273559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.3315070E+01 (-0.4459109E+01)
number of electron 135.9999992 magnetization -1.7786969
augmentation part -8.7874948 magnetization -1.0564464
Broyden mixing:
rms(total) = 0.44746E+01 rms(broyden)= 0.44744E+01
rms(prec ) = 0.47502E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6861
2.4674 2.1001 1.2315 1.2315 1.7668 1.7668 1.3834 1.3415 1.3415 0.2715
0.7054 0.7054 0.6367 0.6367 0.4737 0.4737 0.8026 0.8026 0.4589 0.4589
0.7461 0.7308 0.2119 0.2119 0.5085 0.5085 0.3214 0.3214 0.0772 0.1728
0.1728 0.1361 0.1361 0.2945 0.2945 0.2142 0.4446 0.4446 0.5675 0.5303
0.5303 0.4341 0.4341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12050.75846259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.54861648
PAW double counting = 14406464.21272633-14405917.11603940
entropy T*S EENTRO = -0.00632904
eigenvalues EBANDS = -782.97074137
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 696.30760366 eV
energy without entropy = 696.31393271 energy(sigma->0) = 696.30971334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.3784496E+01 (-0.7219298E+00)
number of electron 135.9999991 magnetization -1.8440282
augmentation part -8.6363665 magnetization -0.5617476
Broyden mixing:
rms(total) = 0.50797E+01 rms(broyden)= 0.50790E+01
rms(prec ) = 0.53004E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6820
2.4655 2.1385 1.2151 1.2151 1.7923 1.7923 1.3553 1.3553 1.3971 0.7597
0.7597 0.2728 0.5077 0.5077 0.6874 0.6874 0.7701 0.7701 0.5126 0.5126
0.7465 0.7182 0.1609 0.1609 0.4950 0.4950 0.3300 0.3300 0.0776 0.1180
0.1180 0.1637 0.2089 0.2089 0.2603 0.2603 0.2780 0.4257 0.4257 0.5274
0.5274 0.5632 0.4368 0.4975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12035.26805009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.70166528
PAW double counting = 14433697.26911795-14433150.18109931
entropy T*S EENTRO = -0.00859612
eigenvalues EBANDS = -794.51267335
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 700.09210002 eV
energy without entropy = 700.10069614 energy(sigma->0) = 700.09496539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) : 0.7685030E+00 (-0.2243143E+00)
number of electron 135.9999990 magnetization -1.8955067
augmentation part -8.6334379 magnetization -0.5229077
Broyden mixing:
rms(total) = 0.54582E+01 rms(broyden)= 0.54581E+01
rms(prec ) = 0.56619E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6595
2.4095 2.4095 1.7358 1.7358 1.5009 1.1763 1.1763 0.6848 0.6848 0.9070
0.9070 0.6749 0.6749 0.7141 0.7141 0.6862 0.6862 0.1259 0.1259 0.4964
0.4964 0.2366 0.2366 0.3886 0.3886 0.0185 0.5088 0.5088 0.5494 0.0618
0.1348 0.1348 0.1656 0.1656 0.2789 0.2789 0.3541 0.3541 0.4640 0.4298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12029.03515250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.62886462
PAW double counting = 14465651.25812404-14465104.15919016
entropy T*S EENTRO = -0.01763944
eigenvalues EBANDS = -800.05174057
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 700.86060297 eV
energy without entropy = 700.87824241 energy(sigma->0) = 700.86648278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.4762799E+01 (-0.2167219E+00)
number of electron 135.9999989 magnetization -1.9308228
augmentation part -8.5626253 magnetization -0.3517654
Broyden mixing:
rms(total) = 0.58201E+01 rms(broyden)= 0.58201E+01
rms(prec ) = 0.60000E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6709
2.4078 2.4078 1.7344 1.7344 1.2055 1.2055 1.2064 1.2064 0.7669 0.7669
0.7179 0.7179 0.8939 0.8939 0.1792 0.1792 0.6948 0.6948 0.6070 0.6070
0.2738 0.2738 0.4651 0.4651 0.6198 0.4003 0.4003 0.1155 0.1155 0.0239
0.0603 0.5511 0.4900 0.3860 0.3860 0.4157 0.4157 0.2037 0.2037 0.2352
0.1778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12010.74058222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.40880769
PAW double counting = 14501804.35562965-14501257.25156437
entropy T*S EENTRO = 0.00143320
eigenvalues EBANDS = -813.82777278
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 705.62340202 eV
energy without entropy = 705.62196882 energy(sigma->0) = 705.62292428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.6946053E+00 (-0.3019710E-01)
number of electron 135.9999987 magnetization -2.1141719
augmentation part -8.5107923 magnetization -0.5606900
Broyden mixing:
rms(total) = 0.61898E+01 rms(broyden)= 0.61898E+01
rms(prec ) = 0.63639E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6800
2.4177 2.4177 1.7336 1.7336 1.1897 1.1897 1.3235 1.3235 0.9896 0.9896
0.7044 0.7044 0.8806 0.8806 0.1718 0.1718 0.4766 0.4766 0.6532 0.6532
0.6616 0.5577 0.5577 0.2720 0.2720 0.6053 0.1116 0.1116 0.0151 0.4022
0.4022 0.0605 0.3725 0.3725 0.1963 0.1963 0.1839 0.2363 0.5148 0.5148
0.4553 0.4055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12012.44155188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.32521002
PAW double counting = 14519497.53889165-14518950.47003913
entropy T*S EENTRO = 0.02331439
eigenvalues EBANDS = -811.50246391
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 706.31800732 eV
energy without entropy = 706.29469293 energy(sigma->0) = 706.31023586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) : 0.8965806E+00 (-0.8248994E-01)
number of electron 135.9999981 magnetization -2.4923863
augmentation part -8.3768676 magnetization -1.7099851
Broyden mixing:
rms(total) = 0.67579E+01 rms(broyden)= 0.67578E+01
rms(prec ) = 0.69126E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6744
2.4287 2.3979 1.7215 1.7215 1.2470 1.2470 1.2960 1.2960 0.8680 0.8680
0.7407 0.7407 0.8676 0.8676 0.8739 0.2386 0.2386 0.4815 0.4815 0.2526
0.2526 0.5450 0.5450 0.6430 0.6430 0.6140 0.5693 0.5693 0.4219 0.4219
0.0306 0.4456 0.3751 0.3751 0.1644 0.1644 0.0587 0.2739 0.2739 0.1975
0.1975 0.1286 0.2151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12012.89926090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.89724205
PAW double counting = 14525837.32392442-14525290.29586801
entropy T*S EENTRO = -0.01962276
eigenvalues EBANDS = -810.49240904
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 707.21458789 eV
energy without entropy = 707.23421065 energy(sigma->0) = 707.22112881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) : 0.9985701E+01 (-0.2390913E+00)
number of electron 135.9999975 magnetization -2.4756969
augmentation part -8.2838120 magnetization -2.9795436
Broyden mixing:
rms(total) = 0.66168E+01 rms(broyden)= 0.66166E+01
rms(prec ) = 0.67341E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6694
2.4230 2.4230 1.7282 1.7282 1.4072 1.4072 1.1568 1.1568 0.8962 0.8962
0.7608 0.7608 0.8715 0.8495 0.8495 0.3505 0.3505 0.2309 0.2309 0.4686
0.4686 0.5424 0.5424 0.6457 0.6457 0.5745 0.5745 0.5871 0.4225 0.4225
0.0702 0.0702 0.2132 0.2132 0.0604 0.0604 0.2472 0.2472 0.1493 0.2464
0.2464 0.4058 0.4058 0.4463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12009.03164178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.86762732
PAW double counting = 14541217.47693976-14540670.07701503
entropy T*S EENTRO = -0.06530421
eigenvalues EBANDS = -814.73012843
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 717.20028921 eV
energy without entropy = 717.26559342 energy(sigma->0) = 717.22205728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.5385425E-02 (-0.1155764E-01)
number of electron 135.9999975 magnetization -3.1153001
augmentation part -8.2793341 magnetization -3.7228035
Broyden mixing:
rms(total) = 0.66366E+01 rms(broyden)= 0.66366E+01
rms(prec ) = 0.67501E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6322
2.3988 1.9601 1.5645 1.5288 1.5288 0.8322 0.8322 0.9584 0.9584 0.6942
0.6942 0.8409 0.8409 0.6827 0.6827 0.8096 0.7829 0.2993 0.2993 0.6018
0.6018 0.1209 0.1209 0.3778 0.3778 0.2370 0.2370 0.0220 0.5439 0.4458
0.4458 0.0478 0.0478 0.2184 0.2184 0.1675 0.3521 0.3521 0.2819 0.2819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12009.55329768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.83942112
PAW double counting = 14538821.94519809-14538274.54029295
entropy T*S EENTRO = -0.05954357
eigenvalues EBANDS = -814.24203436
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 717.20567463 eV
energy without entropy = 717.26521820 energy(sigma->0) = 717.22552249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.9988759E+01 (-0.2801928E+01)
number of electron 135.9999970 magnetization -3.3632506
augmentation part -8.2547676 magnetization -2.6329170
Broyden mixing:
rms(total) = 0.51914E+01 rms(broyden)= 0.51913E+01
rms(prec ) = 0.53021E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6321
2.4026 1.9984 1.5600 1.5600 1.5531 0.9178 0.9178 1.0575 1.0575 0.6644
0.6644 0.8639 0.8639 0.3007 0.3007 0.8236 0.7832 0.6622 0.6622 0.1079
0.1079 0.3926 0.3926 0.5704 0.5323 0.4896 0.4896 0.4547 0.3752 0.3752
0.2443 0.2443 0.0209 0.0188 0.0492 0.2208 0.2208 0.1739 0.2721 0.2721
0.2768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -11984.97778627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.29097083
PAW double counting = 14693960.33259769-14693412.32927338
entropy T*S EENTRO = -0.00471113
eigenvalues EBANDS = -841.03048827
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 727.19443403 eV
energy without entropy = 727.19914516 energy(sigma->0) = 727.19600441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) : 0.7866543E+00 (-0.3295858E-01)
number of electron 135.9999970 magnetization -3.4789655
augmentation part -8.2555679 magnetization -2.7794962
Broyden mixing:
rms(total) = 0.58512E+01 rms(broyden)= 0.58511E+01
rms(prec ) = 0.59504E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6461
2.3196 2.1394 1.5858 1.5858 1.5406 1.1178 1.1178 0.9256 0.9256 0.9568
0.9568 0.6813 0.6813 0.7815 0.7815 0.7812 0.2745 0.2745 0.6895 0.1044
0.1044 0.4345 0.4345 0.4940 0.4940 0.5303 0.5303 0.2249 0.2249 0.0188
0.3510 0.3510 0.0313 0.0526 0.2163 0.2163 0.1594 0.2914 0.2914 0.3581
0.5657 0.5374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -11986.38486490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.00442857
PAW double counting = 14730034.68663713-14729486.61924043
entropy T*S EENTRO = 0.01068636
eigenvalues EBANDS = -839.20276745
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 727.98108836 eV
energy without entropy = 727.97040200 energy(sigma->0) = 727.97752624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.7996562E+00 (-0.1275610E-01)
number of electron 135.9999970 magnetization -3.7399938
augmentation part -8.2616325 magnetization -3.1807978
Broyden mixing:
rms(total) = 0.62606E+01 rms(broyden)= 0.62606E+01
rms(prec ) = 0.63506E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6582
2.3156 2.1404 1.6376 1.6376 1.5560 1.2228 1.2228 0.8017 0.8017 0.9023
0.9023 0.9390 0.9390 0.6624 0.6624 0.2892 0.2892 0.7760 0.6211 0.6211
0.6513 0.6513 0.4333 0.4333 0.1154 0.1154 0.5431 0.5431 0.5056 0.5056
0.2371 0.2371 0.0195 0.3717 0.3717 0.0344 0.0474 0.2088 0.2088 0.1602
0.3098 0.3098 0.3479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -11987.02173624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -234.23816520
PAW double counting = 14755349.14306755-14754800.99494591
entropy T*S EENTRO = 0.00570412
eigenvalues EBANDS = -838.60824595
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 728.78074459 eV
energy without entropy = 728.77504047 energy(sigma->0) = 728.77884322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.1858177E+01 (-0.3964669E-01)
number of electron 135.9999971 magnetization -3.7335919
augmentation part -8.2729832 magnetization -3.8754315
Broyden mixing:
rms(total) = 0.69830E+01 rms(broyden)= 0.69830E+01
rms(prec ) = 0.70474E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6467
2.3345 2.1576 1.6246 1.6246 1.5626 1.2194 1.2194 0.7470 0.7470 0.6941
0.6941 0.9012 0.9012 0.9436 0.9436 0.2553 0.2553 0.6767 0.6767 0.7524
0.4412 0.4412 0.2484 0.2484 0.0850 0.0850 0.6255 0.6255 0.5772 0.5772
0.4843 0.4843 0.0187 0.3480 0.3480 0.0528 0.0528 0.1741 0.1741 0.2818
0.2818 0.3347 0.3347 0.2011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -11988.00971136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -232.62332202
PAW double counting = 14790894.19002487-14790345.84754884
entropy T*S EENTRO = -0.01097433
eigenvalues EBANDS = -837.55461303
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 730.63892151 eV
energy without entropy = 730.64989584 energy(sigma->0) = 730.64257962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1314637E+00 (-0.3125738E-02)
number of electron 135.9999971 magnetization -2.8290710
augmentation part -8.2804383 magnetization -2.8795301
Broyden mixing:
rms(total) = 0.70291E+01 rms(broyden)= 0.70291E+01
rms(prec ) = 0.70946E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6195
2.3147 1.9930 1.6113 1.4200 1.4200 1.0372 1.0372 0.9435 0.9435 0.2312
0.7883 0.7883 0.3399 0.3399 0.6549 0.6549 0.1245 0.5291 0.5291 0.7099
0.3819 0.3819 0.4036 0.4036 0.0898 0.0898 0.0508 0.0508 0.5791 0.5791
0.5060 0.5060 0.1643 0.1643 0.5001 0.2880 0.2880 0.3648 0.2993 0.2769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -11987.92624978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -232.74585158
PAW double counting = 14791242.78377312-14790694.44934226
entropy T*S EENTRO = -0.01286395
eigenvalues EBANDS = -837.63707396
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 730.50745781 eV
energy without entropy = 730.52032175 energy(sigma->0) = 730.51174579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.5960797E+01 (-0.1015465E+01)
number of electron 135.9999972 magnetization -2.8303942
augmentation part -8.1955848 magnetization -2.5841676
Broyden mixing:
rms(total) = 0.96946E+01 rms(broyden)= 0.96946E+01
rms(prec ) = 0.98335E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6241
2.4710 2.0248 1.5518 1.4022 1.4022 1.0411 1.0411 1.0917 0.9359 0.2567
0.7906 0.7906 0.7065 0.7065 0.5522 0.5522 0.3942 0.3942 0.1240 0.7162
0.3713 0.3713 0.0150 0.0150 0.0937 0.0937 0.4213 0.4213 0.1881 0.1881
0.1626 0.5464 0.5464 0.2862 0.2862 0.3882 0.3882 0.4900 0.4900 0.5076
0.3726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12008.76819053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -237.71870812
PAW double counting = 14672800.26361137-14672252.32818702
entropy T*S EENTRO = 0.01470772
eigenvalues EBANDS = -817.41163923
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 724.54666041 eV
energy without entropy = 724.53195270 energy(sigma->0) = 724.54175784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) : 0.1698714E+01 (-0.2696841E+01)
number of electron 135.9999971 magnetization -2.4914254
augmentation part -8.2908787 magnetization -1.9052356
Broyden mixing:
rms(total) = 0.55931E+01 rms(broyden)= 0.55931E+01
rms(prec ) = 0.56921E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6251
2.4204 1.9876 1.5640 1.3851 1.3851 1.1595 1.0029 1.0029 0.2604 0.8846
0.8846 0.4599 0.4599 0.8277 0.7562 0.7562 0.5315 0.5315 0.3632 0.3632
0.0986 0.7144 0.0746 0.0746 0.0109 0.0040 0.4617 0.4617 0.5961 0.5961
0.5481 0.5481 0.5080 0.2206 0.2206 0.3432 0.3432 0.2450 0.2450 0.2425
0.3546 0.3546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -11988.79690342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -236.88719713
PAW double counting = 14719323.95317660-14718775.92969923
entropy T*S EENTRO = 0.01921510
eigenvalues EBANDS = -836.60828331
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 726.24537483 eV
energy without entropy = 726.22615973 energy(sigma->0) = 726.23896980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.1543722E+01 (-0.4083468E-01)
number of electron 135.9999974 magnetization -2.2746480
augmentation part -8.3516090 magnetization -1.8256230
Broyden mixing:
rms(total) = 0.45374E+01 rms(broyden)= 0.45373E+01
rms(prec ) = 0.46486E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6403
2.3921 1.8337 1.5324 1.5324 1.3479 1.3479 1.2574 1.1622 0.9548 0.9548
0.6051 0.6051 0.2639 0.6710 0.6710 0.7345 0.7345 0.1318 0.3865 0.3865
0.7167 0.3987 0.3987 0.0142 0.0142 0.0930 0.0930 0.5972 0.5972 0.4163
0.4163 0.5214 0.5214 0.4190 0.4190 0.1945 0.1945 0.1312 0.2808 0.2808
0.5015 0.3795 0.4292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -11992.41579246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -238.84437271
PAW double counting = 14634674.39154619-14634126.50899131
entropy T*S EENTRO = 0.02016218
eigenvalues EBANDS = -832.43596512
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 724.70165298 eV
energy without entropy = 724.68149080 energy(sigma->0) = 724.69493225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.7025989E+00 (-0.7712543E-01)
number of electron 135.9999981 magnetization -2.3260162
augmentation part -8.4779983 magnetization -2.1533471
Broyden mixing:
rms(total) = 0.32716E+01 rms(broyden)= 0.32711E+01
rms(prec ) = 0.33830E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6424
2.4201 1.8537 1.8537 1.5803 1.2753 1.2753 1.2569 1.1279 0.9079 0.9079
0.2662 0.6213 0.6213 0.6542 0.6542 0.3954 0.3954 0.1165 0.7449 0.7449
0.4932 0.4932 0.0199 0.0199 0.0700 0.0700 0.7153 0.3412 0.3412 0.1603
0.1603 0.6004 0.6004 0.5283 0.5283 0.4212 0.4212 0.2884 0.2884 0.5377
0.2756 0.3584 0.4292 0.4292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -11999.06728785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.31879825
PAW double counting = 14574997.26831762-14574449.47589351
entropy T*S EENTRO = 0.00001758
eigenvalues EBANDS = -824.90236776
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 723.99905404 eV
energy without entropy = 723.99903646 energy(sigma->0) = 723.99904818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.8555092E-01 (-0.1741918E+00)
number of electron 135.9999984 magnetization -1.0362607
augmentation part -8.5338691 magnetization -0.7483276
Broyden mixing:
rms(total) = 0.33831E+01 rms(broyden)= 0.33830E+01
rms(prec ) = 0.34471E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6187
2.0082 1.8202 1.8202 1.3946 1.2249 1.2249 0.9320 0.9320 0.7098 0.7098
0.9277 0.9277 0.2978 0.4249 0.4249 0.7083 0.7083 0.2900 0.2900 0.0963
0.4536 0.4536 0.0315 0.0315 0.1049 0.1049 0.0851 0.1504 0.1504 0.6179
0.6179 0.6323 0.5518 0.5518 0.4487 0.4487 0.2260 0.3273 0.4824 0.4055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -11998.07153715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.19448371
PAW double counting = 14585679.82342569-14585131.98123751
entropy T*S EENTRO = 0.02987681
eigenvalues EBANDS = -826.18760724
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 723.91350312 eV
energy without entropy = 723.88362630 energy(sigma->0) = 723.90354418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.1670838E+02 (-0.5341062E+00)
number of electron 135.9999979 magnetization -1.2863665
augmentation part -8.2955542 magnetization -0.0739742
Broyden mixing:
rms(total) = 0.50061E+01 rms(broyden)= 0.50056E+01
rms(prec ) = 0.51527E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6155
2.0088 2.0088 1.7442 1.3274 1.2384 1.2384 0.9364 0.9364 0.3114 0.7666
0.7666 0.9242 0.9242 0.1295 0.4398 0.4398 0.2868 0.2868 0.6509 0.6509
0.6688 0.6688 0.0271 0.0271 0.1191 0.1191 0.4307 0.4307 0.1011 0.1011
0.1032 0.4420 0.4420 0.2221 0.2648 0.6130 0.5669 0.5669 0.4439 0.4439
0.4151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12024.40297075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.63481065
PAW double counting = 14391517.43685382-14390970.58487210
entropy T*S EENTRO = -0.04757240
eigenvalues EBANDS = -798.05656701
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 707.20512712 eV
energy without entropy = 707.25269952 energy(sigma->0) = 707.22098459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.2850901E+00 (-0.1839389E+00)
number of electron 135.9999981 magnetization -1.3369778
augmentation part -8.3115166 magnetization 0.3106907
Broyden mixing:
rms(total) = 0.48122E+01 rms(broyden)= 0.48120E+01
rms(prec ) = 0.49333E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6169
1.9550 1.9550 1.9697 1.3908 1.0398 1.0398 1.1690 1.1690 0.3449 0.8010
0.8010 0.2164 0.8678 0.8678 0.4462 0.4462 0.6700 0.6700 0.2883 0.2883
0.6724 0.6724 0.6270 0.6270 0.1011 0.1011 0.4308 0.4308 0.0083 0.0210
0.0232 0.4403 0.4403 0.1219 0.1219 0.2801 0.2801 0.2482 0.5039 0.5039
0.4168 0.4392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12026.87166728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.23482404
PAW double counting = 14429260.32184136-14428713.36356712
entropy T*S EENTRO = -0.05742854
eigenvalues EBANDS = -795.79920339
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 707.49021721 eV
energy without entropy = 707.54764575 energy(sigma->0) = 707.50936006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.3111125E+00 (-0.1242717E-01)
number of electron 135.9999981 magnetization -1.3958130
augmentation part -8.3365920 magnetization 0.2818156
Broyden mixing:
rms(total) = 0.47436E+01 rms(broyden)= 0.47436E+01
rms(prec ) = 0.48674E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6158
2.1920 1.8697 1.8697 1.3916 1.0251 1.0251 1.1543 1.1543 0.8263 0.8263
0.2936 0.8305 0.8305 0.2901 0.2901 0.5160 0.5160 0.6681 0.6681 0.6994
0.6994 0.3081 0.3081 0.0798 0.0492 0.0492 0.6219 0.6219 0.0710 0.0710
0.0926 0.1329 0.4397 0.4397 0.2694 0.2694 0.4374 0.4374 0.2820 0.5118
0.5118 0.4185 0.4185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12027.86286871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.83180854
PAW double counting = 14432130.17572459-14431583.20237672
entropy T*S EENTRO = -0.03884515
eigenvalues EBANDS = -794.93356201
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 707.80132968 eV
energy without entropy = 707.84017482 energy(sigma->0) = 707.81427806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.8517600E-01 (-0.5819079E-01)
number of electron 135.9999983 magnetization -1.5553636
augmentation part -8.3692789 magnetization 0.0327133
Broyden mixing:
rms(total) = 0.45451E+01 rms(broyden)= 0.45450E+01
rms(prec ) = 0.47080E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6218
2.1819 1.8924 1.8924 1.3778 1.0178 1.0178 1.1413 1.1413 0.8259 0.8259
0.6723 0.6723 0.2999 0.8809 0.8809 0.2745 0.2745 0.1115 0.4196 0.4196
0.6954 0.6954 0.0419 0.0419 0.0618 0.1018 0.1018 0.1274 0.1274 0.4492
0.4492 0.6894 0.6772 0.6102 0.6102 0.4401 0.4401 0.2251 0.5102 0.5102
0.3219 0.3956 0.3956 0.4212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12032.49122754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.23767815
PAW double counting = 14410405.96648708-14409858.95997175
entropy T*S EENTRO = -0.02663448
eigenvalues EBANDS = -791.02988770
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 707.71615368 eV
energy without entropy = 707.74278815 energy(sigma->0) = 707.72503184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 95) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.2245804E+00 (-0.1057251E+00)
number of electron 135.9999983 magnetization -1.5719026
augmentation part -8.3847841 magnetization 0.2414224
Broyden mixing:
rms(total) = 0.39897E+01 rms(broyden)= 0.39896E+01
rms(prec ) = 0.41531E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6095
2.0100 1.4214 1.4214 1.1506 1.1506 1.1315 1.1315 0.3565 1.0096 0.9073
0.9073 0.7940 0.7940 0.2650 0.6735 0.6735 0.7386 0.7386 0.3101 0.3101
0.0700 0.0700 0.0692 0.0692 0.0198 0.1481 0.1481 0.4021 0.4021 0.3380
0.3380 0.4673 0.4673 0.5782 0.5782 0.5379 0.5379 0.3865 0.3865 0.4710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12036.33630729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.91965638
PAW double counting = 14390306.25352933-14389759.29946878
entropy T*S EENTRO = 0.00093071
eigenvalues EBANDS = -787.25335969
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 707.94073412 eV
energy without entropy = 707.93980341 energy(sigma->0) = 707.94042388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 96) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.1686318E+00 (-0.2317625E+00)
number of electron 135.9999982 magnetization -1.6741174
augmentation part -8.3456552 magnetization 0.1858752
Broyden mixing:
rms(total) = 0.34053E+01 rms(broyden)= 0.34053E+01
rms(prec ) = 0.36044E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6167
1.9876 1.3941 1.3941 1.2218 1.2218 1.1653 1.1653 0.9436 0.9436 0.3040
0.3040 0.9991 0.7459 0.7459 0.7062 0.7062 0.8189 0.7064 0.7064 0.2914
0.2914 0.4014 0.4014 0.0835 0.0835 0.0638 0.0638 0.0241 0.1482 0.1482
0.3571 0.3571 0.4730 0.4730 0.5576 0.5576 0.5441 0.5441 0.4068 0.4068
0.4269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12044.22889359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.56293380
PAW double counting = 14354693.55480419-14354146.57511038
entropy T*S EENTRO = -0.02725054
eigenvalues EBANDS = -779.88357980
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 707.77210230 eV
energy without entropy = 707.79935284 energy(sigma->0) = 707.78118581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 97) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.3966421E+01 (-0.1329421E+01)
number of electron 135.9999982 magnetization -1.8856820
augmentation part -8.3677247 magnetization 0.7710996
Broyden mixing:
rms(total) = 0.19097E+01 rms(broyden)= 0.19097E+01
rms(prec ) = 0.21185E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6225
1.9918 1.2317 1.2317 1.3628 1.3628 1.1722 1.1722 0.3634 0.9476 0.9476
0.8208 0.8208 1.0904 0.2434 0.7282 0.7282 0.9194 0.3021 0.3021 0.0796
0.0796 0.0649 0.0649 0.0267 0.3705 0.3705 0.1484 0.1484 0.6801 0.6801
0.3570 0.3570 0.5252 0.5252 0.4765 0.4765 0.5573 0.5573 0.5426 0.5426
0.3878 0.3878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12050.53133961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.31441666
PAW double counting = 14324100.76178622-14323553.80493489
entropy T*S EENTRO = -0.03653814
eigenvalues EBANDS = -771.83109971
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 711.73852344 eV
energy without entropy = 711.77506158 energy(sigma->0) = 711.75070282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 98) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) : 0.5103127E+01 (-0.3651786E+00)
number of electron 135.9999984 magnetization -1.9811250
augmentation part -8.4351941 magnetization 1.2992072
Broyden mixing:
rms(total) = 0.11772E+01 rms(broyden)= 0.11771E+01
rms(prec ) = 0.13444E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6139
1.9821 1.3543 1.3543 1.2167 1.2167 1.1301 1.1301 0.3244 0.3244 0.9490
0.9490 0.8056 0.8056 1.0407 0.7321 0.7321 0.9044 0.3038 0.3038 0.0824
0.0824 0.0690 0.0690 0.0261 0.3883 0.3883 0.1564 0.1564 0.6892 0.6892
0.5589 0.5589 0.3132 0.3132 0.4676 0.4676 0.5497 0.5497 0.5469 0.5469
0.3881 0.3881 0.3942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12050.35592172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.90804978
PAW double counting = 14338758.03642835-14338210.90449947
entropy T*S EENTRO = -0.02401481
eigenvalues EBANDS = -771.49735803
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 716.84165076 eV
energy without entropy = 716.86566557 energy(sigma->0) = 716.84965570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 99) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.1048365E+01 (-0.5761168E-01)
number of electron 135.9999983 magnetization -2.0276730
augmentation part -8.4445499 magnetization 1.5822066
Broyden mixing:
rms(total) = 0.10753E+01 rms(broyden)= 0.10753E+01
rms(prec ) = 0.12082E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6092
1.9869 1.4243 1.4243 1.1062 1.1062 1.1510 1.1510 0.9815 0.9815 1.0638
0.3497 0.7878 0.7878 0.9009 0.7110 0.7110 0.1709 0.5711 0.5711 0.2930
0.2930 0.1090 0.1090 0.6715 0.6715 0.0072 0.0934 0.0934 0.2804 0.2804
0.1182 0.1182 0.5311 0.5311 0.6400 0.5943 0.5227 0.5227 0.4332 0.4332
0.3844 0.3844 0.3753 0.3753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12050.37223188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -247.85382275
PAW double counting = 14349496.95926287-14348949.76883164
entropy T*S EENTRO = -0.00062249
eigenvalues EBANDS = -771.56880497
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 717.89001536 eV
energy without entropy = 717.89063785 energy(sigma->0) = 717.89022285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 100) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.3127229E+00 (-0.1246591E-01)
number of electron 135.9999983 magnetization -2.0942236
augmentation part -8.4468307 magnetization 1.5421629
Broyden mixing:
rms(total) = 0.10795E+01 rms(broyden)= 0.10795E+01
rms(prec ) = 0.12100E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5777
1.7801 1.2852 1.2852 0.9898 0.9898 0.4431 1.1183 0.5599 0.5599 0.9455
0.9455 0.9168 0.8519 0.8519 0.3301 0.3301 0.1174 0.1174 0.0850 0.7748
0.7748 0.6689 0.6689 0.2381 0.2381 0.0263 0.0857 0.0857 0.1895 0.1895
0.5129 0.5129 0.4430 0.4430 0.3036 0.3036 0.5756 0.5468 0.5468 0.4776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12051.09514592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -247.55599073
PAW double counting = 14349788.00490789-14349240.81497978
entropy T*S EENTRO = 0.00154091
eigenvalues EBANDS = -770.83266036
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 718.20273823 eV
energy without entropy = 718.20119731 energy(sigma->0) = 718.20222459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 101) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) : 0.1386552E+01 (-0.1697303E+00)
number of electron 135.9999982 magnetization -2.2194769
augmentation part -8.4369144 magnetization 1.6257271
Broyden mixing:
rms(total) = 0.93168E+00 rms(broyden)= 0.93150E+00
rms(prec ) = 0.10596E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5773
1.7799 1.3174 1.3174 1.1648 1.0149 1.0149 0.9352 0.9352 0.2817 0.5255
0.5255 0.3836 0.3836 0.9328 0.8775 0.8775 0.1926 0.1926 0.1007 0.6751
0.6751 0.7372 0.7372 0.2603 0.2603 0.4385 0.4385 0.0270 0.0804 0.0804
0.1229 0.2257 0.2257 0.5303 0.5303 0.5788 0.5599 0.5599 0.4547 0.3594
0.3594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12052.16333932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.62567911
PAW double counting = 14324681.40542689-14324134.32148268
entropy T*S EENTRO = 0.00599115
eigenvalues EBANDS = -769.20669261
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 719.58929053 eV
energy without entropy = 719.58329938 energy(sigma->0) = 719.58729348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 102) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1679259E+01 (-0.8999724E-01)
number of electron 135.9999979 magnetization -2.2864902
augmentation part -8.3882647 magnetization 1.6792640
Broyden mixing:
rms(total) = 0.96352E+00 rms(broyden)= 0.96281E+00
rms(prec ) = 0.10981E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5923
1.8112 1.4214 1.4214 0.5234 0.5234 1.1007 1.1007 0.8880 0.8880 1.1219
0.6354 0.6354 0.2331 0.1524 0.1524 0.0851 0.2907 0.2907 0.8311 0.8311
0.8497 0.8497 0.7039 0.7039 0.7733 0.0271 0.0447 0.1150 0.1150 0.3836
0.3836 0.2337 0.2337 0.5358 0.5358 0.5987 0.5564 0.5564 0.4420 0.4420
0.4269 0.4269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12056.73807513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.26804015
PAW double counting = 14317474.88940483-14316927.93372465
entropy T*S EENTRO = -0.01067830
eigenvalues EBANDS = -764.52392146
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 717.91003134 eV
energy without entropy = 717.92070964 energy(sigma->0) = 717.91359078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 103) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.6794055E+00 (-0.6893205E-01)
number of electron 135.9999979 magnetization -2.3105199
augmentation part -8.3605351 magnetization 1.7456067
Broyden mixing:
rms(total) = 0.10560E+01 rms(broyden)= 0.10557E+01
rms(prec ) = 0.11951E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5967
1.7964 1.4799 1.4799 0.6899 0.6899 0.4935 1.0607 1.0607 0.9111 0.9111
1.0572 0.6371 0.6371 0.8312 0.8312 0.7336 0.7336 0.8586 0.8098 0.8098
0.1355 0.0534 0.1904 0.1904 0.2400 0.2400 0.3995 0.3995 0.0261 0.0603
0.0603 0.2084 0.2084 0.2099 0.5319 0.5319 0.4044 0.4044 0.5033 0.5033
0.5037 0.5481 0.5941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12059.64460849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.89677515
PAW double counting = 14319358.94361245-14318812.02719649
entropy T*S EENTRO = -0.02152883
eigenvalues EBANDS = -761.61794384
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 717.23062587 eV
energy without entropy = 717.25215470 energy(sigma->0) = 717.23780214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 104) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.4344780E-01 (-0.7273789E-02)
number of electron 135.9999979 magnetization -2.3228884
augmentation part -8.3609000 magnetization 1.7331261
Broyden mixing:
rms(total) = 0.10287E+01 rms(broyden)= 0.10286E+01
rms(prec ) = 0.11715E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6077
1.8035 1.4862 1.4862 1.0298 1.0298 0.5754 1.0610 1.0610 1.0896 0.9463
0.9463 0.9637 0.8467 0.8467 0.5157 0.5157 0.3195 0.3195 0.1213 0.1213
0.0910 0.0910 0.7028 0.7028 0.7721 0.7721 0.4018 0.4018 0.0265 0.0679
0.0679 0.1529 0.2331 0.2331 0.5309 0.5309 0.5973 0.5409 0.5409 0.5531
0.3926 0.3926 0.4295 0.4295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12059.82050026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.93563369
PAW double counting = 14319642.37259397-14319095.46881229
entropy T*S EENTRO = -0.02173765
eigenvalues EBANDS = -761.43379824
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 717.18717807 eV
energy without entropy = 717.20891571 energy(sigma->0) = 717.19442395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 105) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.1814053E+00 (-0.1012050E+00)
number of electron 135.9999980 magnetization -2.5107887
augmentation part -8.4107740 magnetization 1.3656776
Broyden mixing:
rms(total) = 0.91149E+00 rms(broyden)= 0.91122E+00
rms(prec ) = 0.10457E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5937
1.7824 0.9871 0.9871 1.1775 1.1775 0.4049 1.0992 1.0992 1.1124 1.0595
1.0595 0.2461 0.6343 0.6343 0.8723 0.1052 0.1052 0.1291 0.1291 0.7280
0.7280 0.6513 0.6513 0.0339 0.1614 0.1614 0.2528 0.2528 0.5527 0.5527
0.5255 0.5255 0.2378 0.2378 0.3054 0.5481 0.4699 0.4699 0.4845 0.4141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12059.57941013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.99183093
PAW double counting = 14318890.53404181-14318343.61235605
entropy T*S EENTRO = -0.00411980
eigenvalues EBANDS = -761.83561834
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 717.00577278 eV
energy without entropy = 717.00989258 energy(sigma->0) = 717.00714604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 106) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.4239096E+01 (-0.1081822E+01)
number of electron 135.9999981 magnetization -2.6476036
augmentation part -8.4932743 magnetization 0.1183542
Broyden mixing:
rms(total) = 0.11572E+01 rms(broyden)= 0.11568E+01
rms(prec ) = 0.11727E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5970
1.6757 0.9784 0.9784 1.2356 1.2356 0.5914 1.2450 1.2450 1.0189 1.0189
1.0755 1.0755 0.1846 0.1846 0.8078 0.5790 0.5790 0.1418 0.1418 0.6798
0.6798 0.0718 0.0718 0.0311 0.2611 0.2611 0.5018 0.5018 0.5753 0.5753
0.5989 0.5989 0.1541 0.1623 0.4011 0.4011 0.3060 0.3060 0.4652 0.4652
0.4167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12058.22092170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.54677255
PAW double counting = 14310336.95437486-14309790.05720801
entropy T*S EENTRO = 0.03221715
eigenvalues EBANDS = -761.41188728
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 721.24486869 eV
energy without entropy = 721.21265154 energy(sigma->0) = 721.23412964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 107) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) : 0.2309389E+01 (-0.3141311E+00)
number of electron 135.9999981 magnetization -2.6401172
augmentation part -8.4901625 magnetization 0.1502932
Broyden mixing:
rms(total) = 0.10767E+01 rms(broyden)= 0.10766E+01
rms(prec ) = 0.10929E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5939
1.6619 1.2487 1.2487 0.9122 0.9122 1.2544 1.2544 0.4837 1.0476 1.0476
1.0672 1.0672 0.2613 0.5877 0.5877 0.8588 0.0926 0.1439 0.1439 0.0943
0.0943 0.0308 0.2706 0.2706 0.6707 0.6707 0.5309 0.5309 0.1659 0.1659
0.5760 0.5760 0.3395 0.3395 0.5890 0.5890 0.5828 0.2709 0.3892 0.3892
0.4630 0.4630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12052.80073038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.41278885
PAW double counting = 14323460.05943251-14322913.12888001
entropy T*S EENTRO = 0.02946677
eigenvalues EBANDS = -766.68730838
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 723.55425788 eV
energy without entropy = 723.52479111 energy(sigma->0) = 723.54443562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 108) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.2886043E+00 (-0.1162641E-01)
number of electron 135.9999981 magnetization -2.6504404
augmentation part -8.4893252 magnetization 0.1413051
Broyden mixing:
rms(total) = 0.10732E+01 rms(broyden)= 0.10732E+01
rms(prec ) = 0.10897E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5827
1.5520 1.2260 1.2260 1.2746 1.2746 0.8776 0.8776 0.5061 1.0294 1.0294
1.0488 1.0488 0.9066 0.2910 0.6170 0.6170 0.6922 0.6922 0.0962 0.1176
0.1176 0.5292 0.5292 0.3019 0.3019 0.0148 0.0279 0.1377 0.1377 0.5725
0.5725 0.3282 0.3282 0.1927 0.1927 0.2625 0.4043 0.4043 0.5949 0.5578
0.5578 0.4953 0.4953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12053.00021598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.65223021
PAW double counting = 14322922.30531370-14322375.38044190
entropy T*S EENTRO = 0.02936309
eigenvalues EBANDS = -766.53120132
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 723.26565361 eV
energy without entropy = 723.23629051 energy(sigma->0) = 723.25586591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 109) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.7204434E-01 (-0.1316576E-02)
number of electron 135.9999981 magnetization -2.6938926
augmentation part -8.4902374 magnetization 0.0958635
Broyden mixing:
rms(total) = 0.10773E+01 rms(broyden)= 0.10773E+01
rms(prec ) = 0.10939E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6000
1.7219 0.9738 0.9738 1.2373 1.2373 1.2969 1.2969 0.5018 1.1836 1.0326
1.0326 0.7667 0.7667 0.9121 0.9121 0.1981 0.1981 0.7064 0.7064 0.4388
0.4388 0.1314 0.1314 0.5330 0.5330 0.1244 0.1244 0.0245 0.0566 0.2496
0.2496 0.5763 0.5763 0.3935 0.3935 0.5791 0.5791 0.5700 0.1734 0.4538
0.4538 0.2762 0.3425 0.3425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12053.03684656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.60991871
PAW double counting = 14321974.59314036-14321427.66935762
entropy T*S EENTRO = 0.02804697
eigenvalues EBANDS = -766.46243272
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 723.33769794 eV
energy without entropy = 723.30965097 energy(sigma->0) = 723.32834895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 110) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) : 0.1088778E+01 (-0.3862257E-01)
number of electron 135.9999981 magnetization -2.8434433
augmentation part -8.4949618 magnetization -0.0859915
Broyden mixing:
rms(total) = 0.11327E+01 rms(broyden)= 0.11327E+01
rms(prec ) = 0.11486E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5939
1.5721 0.9845 0.9845 1.3488 1.2875 1.2875 0.7769 0.7769 0.3714 1.0421
1.0421 0.8283 0.8283 0.1923 0.1923 0.1534 0.1534 0.6403 0.6403 0.7099
0.7099 0.4826 0.4826 0.6603 0.6603 0.6108 0.6108 0.0728 0.0728 0.1150
0.1150 0.5671 0.4748 0.4748 0.3943 0.3943 0.1673 0.2374 0.2725 0.3681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12053.67367602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.62531767
PAW double counting = 14312537.62373787-14311990.65116943
entropy T*S EENTRO = 0.02215671
eigenvalues EBANDS = -765.76432124
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 724.42647643 eV
energy without entropy = 724.40431972 energy(sigma->0) = 724.41909086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 111) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) : 0.5759226E+01 (-0.1772302E+00)
number of electron 135.9999986 magnetization -2.8744951
augmentation part -8.5704522 magnetization 0.0900056
Broyden mixing:
rms(total) = 0.12710E+01 rms(broyden)= 0.12703E+01
rms(prec ) = 0.12997E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5920
1.4674 1.4674 0.9628 0.9628 1.2639 1.2639 0.7856 0.7856 1.1746 1.1746
0.3853 0.6188 0.6188 0.7730 0.7730 0.7017 0.7017 0.2044 0.2044 0.1475
0.1475 0.4591 0.4591 0.6347 0.6347 0.6277 0.6277 0.0476 0.0955 0.0955
0.3752 0.3752 0.1369 0.2288 0.2288 0.5739 0.4579 0.4579 0.4409 0.4409
0.2885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12058.06713465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -238.59907316
PAW double counting = 14304566.72649478-14304019.69706554
entropy T*S EENTRO = 0.01027513
eigenvalues EBANDS = -760.68286036
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 730.18570242 eV
energy without entropy = 730.17542729 energy(sigma->0) = 730.18227737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 112) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.4593446E+01 (-0.3666606E-01)
number of electron 135.9999986 magnetization -2.8434846
augmentation part -8.5742649 magnetization 0.0586847
Broyden mixing:
rms(total) = 0.13056E+01 rms(broyden)= 0.13054E+01
rms(prec ) = 0.13349E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6035
1.4314 1.4314 0.9464 0.9464 1.0615 1.0615 1.2228 1.2228 0.7686 0.7686
1.0573 1.0573 0.3916 0.1924 0.1924 0.7997 0.7997 0.6765 0.6765 0.7133
0.7133 0.1678 0.1678 0.4500 0.4500 0.6110 0.6110 0.5739 0.5739 0.0976
0.0976 0.0663 0.0663 0.5610 0.4622 0.4622 0.3984 0.3984 0.1989 0.2529
0.2529 0.2961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12060.16677367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -234.20667322
PAW double counting = 14301331.75319455-14300784.62864429
entropy T*S EENTRO = 0.01055337
eigenvalues EBANDS = -758.47757443
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 734.77914853 eV
energy without entropy = 734.76859516 energy(sigma->0) = 734.77563074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 113) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) :-0.1517984E+01 (-0.2499171E+00)
number of electron 135.9999989 magnetization -2.7346805
augmentation part -8.6211182 magnetization 0.2888199
Broyden mixing:
rms(total) = 0.14793E+01 rms(broyden)= 0.14791E+01
rms(prec ) = 0.15242E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6096
1.1653 1.1653 1.4794 1.4794 0.8189 0.8189 0.3876 0.8624 0.8624 1.2330
1.2330 1.1180 1.1180 0.2323 0.2323 0.1684 0.1684 0.6860 0.6860 0.8072
0.8072 0.6886 0.6886 0.3971 0.3971 0.0704 0.0704 0.0926 0.0926 0.4728
0.4728 0.2724 0.2724 0.2468 0.2468 0.5931 0.5931 0.6272 0.5209 0.5209
0.4477 0.4477 0.4501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12067.41168462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.13201625
PAW double counting = 14296859.14172526-14296312.03574578
entropy T*S EENTRO = 0.01012076
eigenvalues EBANDS = -751.80630103
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 733.26116457 eV
energy without entropy = 733.25104381 energy(sigma->0) = 733.25779098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 114) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.2206183E+01 (-0.1186936E+00)
number of electron 135.9999990 magnetization -2.6600835
augmentation part -8.6268111 magnetization 0.3108517
Broyden mixing:
rms(total) = 0.15008E+01 rms(broyden)= 0.15005E+01
rms(prec ) = 0.15479E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6217
1.4214 1.4214 1.5122 1.5122 0.8657 0.8657 1.2254 1.2254 1.1241 1.1241
0.7505 0.7505 0.3441 0.2195 0.2195 0.5861 0.5861 0.8066 0.8066 0.7131
0.7131 0.1664 0.1664 0.6486 0.6486 0.0562 0.0562 0.0955 0.0955 0.4968
0.4968 0.6476 0.6198 0.6198 0.3236 0.3236 0.2352 0.2352 0.2590 0.5114
0.5114 0.5101 0.4184 0.4184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12072.29849392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -236.94890696
PAW double counting = 14300280.23775575-14299733.19833855
entropy T*S EENTRO = 0.02054788
eigenvalues EBANDS = -747.25264899
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 731.05498144 eV
energy without entropy = 731.03443356 energy(sigma->0) = 731.04813215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 115) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1326749E+01 (-0.2418193E-01)
number of electron 135.9999989 magnetization -2.4911980
augmentation part -8.6046900 magnetization 0.7058386
Broyden mixing:
rms(total) = 0.13510E+01 rms(broyden)= 0.13509E+01
rms(prec ) = 0.14008E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6071
1.5563 1.3428 1.3428 0.8600 0.8600 1.1897 1.1897 0.6935 0.6935 0.3196
1.0534 1.0534 0.8774 0.8774 0.6111 0.6111 0.0489 0.0944 0.0944 0.1611
0.1611 0.0399 0.0399 0.3172 0.3172 0.6882 0.6882 0.6797 0.6797 0.5111
0.5111 0.5979 0.5979 0.5447 0.5447 0.3941 0.3941 0.2795 0.3208 0.4455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12071.86631151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -238.14892541
PAW double counting = 14301971.72013504-14301424.70188048
entropy T*S EENTRO = -0.01411473
eigenvalues EBANDS = -747.75573713
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 729.72823199 eV
energy without entropy = 729.74234672 energy(sigma->0) = 729.73293690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 116) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.6270015E+01 (-0.1753913E+00)
number of electron 135.9999985 magnetization -2.4517656
augmentation part -8.5247834 magnetization 1.4162886
Broyden mixing:
rms(total) = 0.11381E+01 rms(broyden)= 0.11374E+01
rms(prec ) = 0.12366E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6193
1.5927 1.4092 1.4092 0.9831 0.9831 1.2090 1.2090 0.3267 0.6634 0.6634
1.0782 0.8066 0.8066 0.9564 0.9564 0.6420 0.6420 0.1017 0.1017 0.4377
0.4377 0.0154 0.0615 0.0615 0.1519 0.1519 0.3196 0.3196 0.6698 0.6698
0.4996 0.4996 0.6098 0.6098 0.6338 0.6338 0.6146 0.4344 0.4344 0.2628
0.3235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12068.89348676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.32749981
PAW double counting = 14276318.18684839-14275771.31501929
entropy T*S EENTRO = 0.01093548
eigenvalues EBANDS = -750.69862674
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 723.45821748 eV
energy without entropy = 723.44728201 energy(sigma->0) = 723.45457233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 117) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) : 0.2157935E+00 (-0.1054168E+00)
number of electron 135.9999986 magnetization -2.4478678
augmentation part -8.5329806 magnetization 1.4614160
Broyden mixing:
rms(total) = 0.12528E+01 rms(broyden)= 0.12528E+01
rms(prec ) = 0.13431E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6273
1.7346 1.5499 1.5499 1.0001 1.0001 1.2013 0.6696 0.6696 0.3317 1.0435
1.0435 1.0326 1.0326 0.7832 0.7832 0.6801 0.6801 0.4664 0.4664 0.1026
0.1026 0.0108 0.1216 0.1216 0.0494 0.0494 0.2959 0.2959 0.6968 0.6968
0.3084 0.3084 0.3932 0.5245 0.5245 0.4830 0.4830 0.6514 0.6279 0.6279
0.5751 0.5751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12068.02335281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.13429090
PAW double counting = 14268356.26619752-14267809.41920966
entropy T*S EENTRO = 0.00733494
eigenvalues EBANDS = -751.51773431
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 723.67401101 eV
energy without entropy = 723.66667606 energy(sigma->0) = 723.67156603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 118) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.9927649E-01 (-0.4361423E-01)
number of electron 135.9999986 magnetization -2.3395963
augmentation part -8.5453906 magnetization 1.1114793
Broyden mixing:
rms(total) = 0.14765E+01 rms(broyden)= 0.14765E+01
rms(prec ) = 0.15240E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6231
1.5601 1.5601 1.6696 1.0365 1.0365 1.1023 1.1023 1.1810 0.6706 0.6706
0.3319 0.8069 0.8069 1.0069 1.0069 0.7293 0.7293 0.4590 0.4590 0.1517
0.1517 0.0510 0.0510 0.0834 0.0834 0.0431 0.2978 0.2978 0.1628 0.6786
0.6786 0.6748 0.6481 0.6481 0.5353 0.5353 0.5636 0.5636 0.4751 0.4751
0.3878 0.2992 0.3313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12065.29151522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.23188647
PAW double counting = 14267639.15557672-14267092.27228706
entropy T*S EENTRO = -0.01933577
eigenvalues EBANDS = -754.26088391
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 723.57473451 eV
energy without entropy = 723.59407028 energy(sigma->0) = 723.58117977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 119) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) : 0.8327669E+00 (-0.8445072E+00)
number of electron 135.9999986 magnetization -2.3017761
augmentation part -8.5713931 magnetization 0.6857668
Broyden mixing:
rms(total) = 0.19094E+01 rms(broyden)= 0.19093E+01
rms(prec ) = 0.19413E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6237
1.7158 1.5626 1.5626 1.1362 1.1362 1.1867 1.0889 1.0889 0.6558 0.6558
0.7988 0.7988 0.2981 0.2981 0.9908 0.9908 0.7395 0.7395 0.1202 0.1202
0.4271 0.4271 0.0259 0.0259 0.1375 0.1375 0.1834 0.1834 0.3934 0.3934
0.6745 0.6745 0.6745 0.6563 0.6563 0.4628 0.4628 0.4989 0.4989 0.5762
0.5762 0.3927 0.3380 0.2817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12064.92590451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.33736137
PAW double counting = 14263482.89802936-14262936.00674191
entropy T*S EENTRO = 0.00983341
eigenvalues EBANDS = -754.72541977
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 724.40750144 eV
energy without entropy = 724.39766803 energy(sigma->0) = 724.40422363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 120) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.5191203E-02 (-0.5140629E-01)
number of electron 135.9999987 magnetization -2.1600000
augmentation part -8.5735782 magnetization 0.8477882
Broyden mixing:
rms(total) = 0.19448E+01 rms(broyden)= 0.19448E+01
rms(prec ) = 0.19762E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6088
1.8213 1.4121 1.4121 1.0287 1.0287 0.6986 0.6986 0.9933 0.9933 1.0820
0.2301 0.6826 0.6826 0.8661 0.8661 0.2345 0.2345 0.4578 0.4578 0.7436
0.7436 0.0148 0.0045 0.0894 0.0894 0.4439 0.4439 0.6095 0.6095 0.2587
0.2587 0.2066 0.2066 0.7007 0.6701 0.5841 0.5586 0.4283 0.4283 0.3803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12065.10129690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.41784502
PAW double counting = 14265437.78207311-14264890.88724110
entropy T*S EENTRO = 0.01018863
eigenvalues EBANDS = -754.47863471
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 724.40231023 eV
energy without entropy = 724.39212161 energy(sigma->0) = 724.39891403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 121) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.1941256E+01 (-0.9230030E-01)
number of electron 135.9999987 magnetization -2.0417568
augmentation part -8.5640668 magnetization 1.1560275
Broyden mixing:
rms(total) = 0.18824E+01 rms(broyden)= 0.18823E+01
rms(prec ) = 0.19107E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6141
1.8120 1.4159 1.4159 1.0389 1.0389 0.7132 0.7132 0.8136 0.8136 0.2010
1.0256 0.8621 0.8621 0.9185 0.9185 0.5389 0.5389 0.1983 0.1983 0.0146
0.0072 0.0935 0.0935 0.4164 0.4164 0.7430 0.7430 0.6501 0.6501 0.2355
0.2355 0.2222 0.4907 0.4907 0.3319 0.3319 0.4544 0.6938 0.6654 0.5741
0.5862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12055.04186291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.32112354
PAW double counting = 14286801.64086125-14286254.71296654
entropy T*S EENTRO = 0.00631312
eigenvalues EBANDS = -764.60523311
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 722.46105449 eV
energy without entropy = 722.45474137 energy(sigma->0) = 722.45895011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 122) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.1485824E+01 (-0.1819741E+00)
number of electron 135.9999988 magnetization -2.0411962
augmentation part -8.5360853 magnetization 1.4213636
Broyden mixing:
rms(total) = 0.18909E+01 rms(broyden)= 0.18907E+01
rms(prec ) = 0.19162E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6266
1.7644 1.4002 1.4002 1.0650 1.0650 1.0478 1.0478 0.7052 0.7052 1.0300
1.0300 1.0474 0.7429 0.7429 0.1817 0.5252 0.5252 0.2599 0.2599 0.0128
0.0745 0.0745 0.0403 0.1652 0.1652 0.3461 0.3461 0.7343 0.7343 0.7557
0.7557 0.3729 0.3729 0.5446 0.5446 0.3495 0.4507 0.4507 0.6903 0.6521
0.5700 0.5700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12050.71710457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.35363121
PAW double counting = 14283204.36308044-14282657.42762504
entropy T*S EENTRO = 0.00032772
eigenvalues EBANDS = -768.41323497
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 723.94687860 eV
energy without entropy = 723.94655088 energy(sigma->0) = 723.94676936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 123) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) : 0.3701252E-01 (-0.6465032E-02)
number of electron 135.9999988 magnetization -2.0376005
augmentation part -8.5453295 magnetization 1.3764140
Broyden mixing:
rms(total) = 0.19008E+01 rms(broyden)= 0.19008E+01
rms(prec ) = 0.19276E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6166
1.7652 1.3986 1.3986 1.0919 1.0919 1.0611 1.0611 0.7034 0.7034 1.0200
1.0200 1.0313 0.7131 0.7131 0.1853 0.2586 0.2586 0.0440 0.0094 0.0020
0.0740 0.0740 0.5591 0.5591 0.7415 0.7415 0.7551 0.7551 0.2168 0.2168
0.3619 0.3619 0.6730 0.6730 0.5421 0.5421 0.3755 0.3755 0.4494 0.4494
0.5741 0.5741 0.3374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12050.68270413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.33660784
PAW double counting = 14283143.50397332-14282596.56845538
entropy T*S EENTRO = 0.00195804
eigenvalues EBANDS = -768.42933910
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 723.98389113 eV
energy without entropy = 723.98193309 energy(sigma->0) = 723.98323845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 124) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.4318384E-01 (-0.8772282E-03)
number of electron 135.9999988 magnetization -2.0320026
augmentation part -8.5456141 magnetization 1.3976626
Broyden mixing:
rms(total) = 0.19000E+01 rms(broyden)= 0.19000E+01
rms(prec ) = 0.19269E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6227
1.7777 1.4292 1.4292 1.1236 1.1236 1.1072 1.1072 0.7370 0.7370 1.0769
0.9909 0.9909 0.7351 0.7351 0.1834 0.5981 0.5981 0.7577 0.7577 0.0946
0.4324 0.4324 0.0842 0.0842 0.0055 0.0055 0.2501 0.2501 0.2450 0.2450
0.1465 0.7244 0.7244 0.6916 0.6916 0.5453 0.5453 0.5957 0.5441 0.4368
0.4368 0.4092 0.4092 0.3718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12050.66240575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.38713715
PAW double counting = 14283717.61453242-14283170.67871319
entropy T*S EENTRO = 0.00172284
eigenvalues EBANDS = -768.44235811
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 723.94070729 eV
energy without entropy = 723.93898444 energy(sigma->0) = 723.94013301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 125) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) : 0.1426746E+00 (-0.9732224E-02)
number of electron 135.9999988 magnetization -1.9695441
augmentation part -8.5417467 magnetization 1.4858802
Broyden mixing:
rms(total) = 0.18883E+01 rms(broyden)= 0.18883E+01
rms(prec ) = 0.19148E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6222
1.8361 1.4208 1.4208 1.0805 1.0805 1.1797 1.1797 1.0258 1.0258 0.8268
0.8268 0.5899 0.5899 0.5523 0.5523 0.1698 0.1698 0.2897 0.2897 0.0073
0.0073 0.0838 0.0838 0.0369 0.7692 0.7692 0.1505 0.6216 0.6216 0.7686
0.3255 0.3255 0.3784 0.3784 0.7028 0.5175 0.5175 0.6342 0.5688 0.5115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12050.84859794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.33532871
PAW double counting = 14284980.41063771-14284433.47250063
entropy T*S EENTRO = 0.00065146
eigenvalues EBANDS = -768.16654622
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 724.08338190 eV
energy without entropy = 724.08273044 energy(sigma->0) = 724.08316475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 126) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.2247873E+01 (-0.3319173E+00)
number of electron 135.9999987 magnetization -1.8453654
augmentation part -8.5335146 magnetization 1.4245532
Broyden mixing:
rms(total) = 0.17260E+01 rms(broyden)= 0.17259E+01
rms(prec ) = 0.17527E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6396
1.8267 1.3008 1.3008 1.1360 1.1360 1.3913 1.3913 1.1117 0.6096 0.6096
0.9371 0.9371 0.8924 0.8924 0.5470 0.5470 0.6796 0.6796 0.1717 0.1717
0.0216 0.0007 0.1066 0.1066 0.0642 0.2856 0.2856 0.1514 0.3240 0.3240
0.5699 0.5699 0.4049 0.4049 0.6922 0.6922 0.7134 0.5335 0.5335 0.6288
0.5411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12051.08698941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.84823108
PAW double counting = 14302021.55108617-14301474.65099506
entropy T*S EENTRO = 0.00631899
eigenvalues EBANDS = -768.63074737
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 721.83550846 eV
energy without entropy = 721.82918947 energy(sigma->0) = 721.83340213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 127) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.1699023E+00 (-0.4422725E-01)
number of electron 135.9999985 magnetization -1.6836544
augmentation part -8.4900244 magnetization 1.3606801
Broyden mixing:
rms(total) = 0.14953E+01 rms(broyden)= 0.14951E+01
rms(prec ) = 0.15193E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6497
1.8449 1.4283 1.4283 1.1673 1.1673 1.4130 1.1903 1.1903 1.0826 1.0826
0.6248 0.6248 0.5843 0.5843 0.1956 0.1956 0.1134 0.1134 0.0194 0.0007
0.8426 0.8426 0.0639 0.1151 0.3189 0.3189 0.8103 0.4993 0.4993 0.6017
0.6017 0.3451 0.3451 0.4550 0.4550 0.5020 0.5020 0.6748 0.6748 0.6626
0.5524 0.5524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12054.18583583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.75452406
PAW double counting = 14313792.79034910-14313245.91080276
entropy T*S EENTRO = 0.00416003
eigenvalues EBANDS = -765.43300192
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 722.00541078 eV
energy without entropy = 722.00125075 energy(sigma->0) = 722.00402410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 128) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) :-0.7325254E+00 (-0.3179420E-01)
number of electron 135.9999984 magnetization -1.6743682
augmentation part -8.4669843 magnetization 1.3432019
Broyden mixing:
rms(total) = 0.13595E+01 rms(broyden)= 0.13595E+01
rms(prec ) = 0.13842E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6685
1.9070 1.4766 1.4766 1.1064 1.1064 1.4210 1.4210 1.2075 1.2075 0.6588
0.6588 1.0598 0.7803 0.7803 0.3689 0.3689 0.1750 0.1750 0.0243 0.0062
0.0004 0.0663 0.1920 0.1920 0.8453 0.8453 0.5765 0.5765 0.3442 0.3442
0.4088 0.4088 0.6938 0.6938 0.7311 0.4941 0.4941 0.6504 0.6504 0.6389
0.4978 0.4978 0.5189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12054.79366965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.47992819
PAW double counting = 14327173.20670860-14326626.32830566
entropy T*S EENTRO = 0.00713155
eigenvalues EBANDS = -764.83411750
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 721.27288537 eV
energy without entropy = 721.26575383 energy(sigma->0) = 721.27050819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 129) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.8844708E-01 (-0.2314298E-02)
number of electron 135.9999984 magnetization -1.6653435
augmentation part -8.4707171 magnetization 1.3434373
Broyden mixing:
rms(total) = 0.13306E+01 rms(broyden)= 0.13306E+01
rms(prec ) = 0.13559E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6638
1.9267 1.8084 1.4407 1.4407 1.1009 1.1009 1.1955 1.1955 1.1050 1.1050
0.6799 0.6799 0.7936 0.7936 0.0727 0.3614 0.3614 0.0045 0.0045 0.1488
0.1488 0.2300 0.2300 0.0612 0.9056 0.5897 0.5897 0.7965 0.7965 0.4054
0.4054 0.2428 0.3332 0.3332 0.7006 0.7006 0.6674 0.6232 0.6232 0.4513
0.4513 0.5276 0.5276 0.5483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12054.75883821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.42027886
PAW double counting = 14327508.85821825-14326961.97878713
entropy T*S EENTRO = 0.00804969
eigenvalues EBANDS = -764.84209751
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 721.36133245 eV
energy without entropy = 721.35328276 energy(sigma->0) = 721.35864922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 130) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.1550603E+01 (-0.7356332E-01)
number of electron 135.9999984 magnetization -1.5844409
augmentation part -8.4767379 magnetization 1.5054380
Broyden mixing:
rms(total) = 0.12656E+01 rms(broyden)= 0.12656E+01
rms(prec ) = 0.12911E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6711
2.2263 1.5213 1.2373 1.2373 1.0161 1.0161 1.0790 1.0790 1.1135 0.7577
0.7577 0.8305 0.8305 0.8649 0.8649 0.6053 0.6053 0.0453 0.2741 0.2741
0.0008 0.0317 0.2021 0.2021 0.8028 0.7510 0.6824 0.6824 0.4819 0.4819
0.1910 0.1910 0.6223 0.5505 0.5505 0.4400 0.4400 0.3520 0.5299 0.4212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12052.62744396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -247.74773842
PAW double counting = 14343536.17288929-14342989.29728770
entropy T*S EENTRO = 0.01985114
eigenvalues EBANDS = -767.20460703
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 719.81072954 eV
energy without entropy = 719.79087840 energy(sigma->0) = 719.80411249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 131) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.3490768E+01 (-0.1896613E+01)
number of electron 135.9999980 magnetization -1.6609120
augmentation part -8.2977943 magnetization -0.0549020
Broyden mixing:
rms(total) = 0.24004E+01 rms(broyden)= 0.23995E+01
rms(prec ) = 0.25004E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6770
2.1898 1.3221 1.3221 1.0609 1.0609 1.3558 1.3558 0.7513 0.7513 1.0665
1.0665 0.9414 0.9414 1.0252 0.0425 0.0010 0.0353 0.2797 0.2797 0.2090
0.2090 0.5645 0.5645 0.8263 0.1824 0.1824 0.7849 0.7016 0.7016 0.4354
0.4354 0.6700 0.6700 0.3621 0.4459 0.4459 0.5529 0.5529 0.4342 0.4342
0.5415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12053.90585492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.89991873
PAW double counting = 14411045.52932595-14410498.64393075
entropy T*S EENTRO = -0.04660813
eigenvalues EBANDS = -766.20811773
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 716.31996191 eV
energy without entropy = 716.36657004 energy(sigma->0) = 716.33549795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 132) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.3326797E+01 (-0.7758483E+00)
number of electron 135.9999981 magnetization -1.5999417
augmentation part -8.3597122 magnetization 0.4514332
Broyden mixing:
rms(total) = 0.21359E+01 rms(broyden)= 0.21358E+01
rms(prec ) = 0.22025E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6834
2.1364 1.1899 1.1899 1.4935 1.4935 1.2402 1.2402 1.0084 1.0084 0.7509
0.7509 1.0720 1.0720 1.0392 0.3451 0.3451 0.0458 0.0458 0.0005 0.1876
0.1876 0.8162 0.8162 0.7212 0.7212 0.3441 0.3441 0.4632 0.4632 0.2020
0.2020 0.6869 0.6869 0.5968 0.5968 0.5387 0.5387 0.5397 0.4042 0.4042
0.3502 0.4235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12059.60614442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.48766314
PAW double counting = 14427833.49276373-14427286.60083218
entropy T*S EENTRO = 0.00632364
eigenvalues EBANDS = -759.65275450
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 719.64675935 eV
energy without entropy = 719.64043571 energy(sigma->0) = 719.64465147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 133) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) : 0.9377678E+01 (-0.1182577E+01)
number of electron 135.9999983 magnetization -1.6092042
augmentation part -8.3534811 magnetization 0.7068558
Broyden mixing:
rms(total) = 0.23458E+01 rms(broyden)= 0.23456E+01
rms(prec ) = 0.24151E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6787
1.7834 1.7834 1.7330 1.1214 1.1214 1.1260 1.1260 1.1459 1.1459 0.7696
0.7696 0.4837 0.4837 1.0140 1.0140 1.0606 0.0563 0.3177 0.3177 0.0012
0.0331 0.1743 0.1743 0.4800 0.4800 0.8049 0.8049 0.7158 0.7158 0.1619
0.1993 0.6742 0.6742 0.5651 0.5651 0.5707 0.5707 0.5544 0.4040 0.4040
0.3999 0.3405 0.3405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12062.08823005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.39770733
PAW double counting = 14440601.43605529-14440054.54678492
entropy T*S EENTRO = -0.00279916
eigenvalues EBANDS = -754.87116269
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 729.02443735 eV
energy without entropy = 729.02723652 energy(sigma->0) = 729.02537041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 134) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) : 0.2396859E+01 (-0.1322309E+00)
number of electron 135.9999984 magnetization -1.6391287
augmentation part -8.3799089 magnetization 0.7073297
Broyden mixing:
rms(total) = 0.22295E+01 rms(broyden)= 0.22294E+01
rms(prec ) = 0.22953E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6742
1.7876 1.7876 1.6931 1.1475 1.1475 0.9857 0.9857 1.1472 1.1472 1.2090
0.5711 0.5711 0.7899 0.7899 0.9869 0.9869 0.8798 0.8798 0.0720 0.0720
0.3269 0.3269 0.0002 0.1213 0.1213 0.6996 0.6996 0.4782 0.4782 0.6467
0.6467 0.6029 0.6029 0.5388 0.5388 0.2766 0.2766 0.5579 0.3888 0.3888
0.2260 0.2844 0.4289 0.3698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12061.76465799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -239.71682188
PAW double counting = 14440817.04989682-14440270.15279952
entropy T*S EENTRO = -0.00868754
eigenvalues EBANDS = -754.48069952
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 731.42129660 eV
energy without entropy = 731.42998414 energy(sigma->0) = 731.42419244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 135) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.1024224E+01 (-0.2339906E-01)
number of electron 135.9999983 magnetization -1.7491074
augmentation part -8.3511887 magnetization 0.5001827
Broyden mixing:
rms(total) = 0.22578E+01 rms(broyden)= 0.22577E+01
rms(prec ) = 0.23185E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6883
2.0930 1.5809 1.5809 1.5355 0.9275 0.9275 1.1302 1.1302 0.5890 0.5890
1.0106 1.0106 0.3305 0.3305 0.0043 0.0043 0.0422 0.1585 0.1585 0.9078
0.8586 0.8586 0.7871 0.7871 0.5004 0.5004 0.2465 0.5716 0.5716 0.7076
0.6368 0.6368 0.6195 0.6195 0.5795 0.4685 0.4685 0.3534 0.3534 0.3659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12060.22030045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.86550691
PAW double counting = 14443736.42011763-14443189.51231823
entropy T*S EENTRO = -0.02142495
eigenvalues EBANDS = -755.89856093
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 730.39707238 eV
energy without entropy = 730.41849734 energy(sigma->0) = 730.40421403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 136) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.1828853E+02 (-0.2340637E+01)
number of electron 135.9999978 magnetization -1.9002368
augmentation part -8.2142026 magnetization 0.3520200
Broyden mixing:
rms(total) = 0.30555E+01 rms(broyden)= 0.30551E+01
rms(prec ) = 0.31382E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6877
2.0345 1.5664 1.5664 1.0511 1.0511 1.1730 1.1730 1.1738 1.1738 0.6831
0.6831 0.9025 0.9025 0.3361 0.3361 0.0176 0.0015 0.0191 0.1712 0.1712
0.5023 0.5023 0.9347 0.2242 0.5952 0.5952 0.7929 0.7929 0.7701 0.7701
0.2910 0.6906 0.5879 0.5879 0.4485 0.4485 0.5785 0.5785 0.3564 0.4232
0.5387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12054.66114590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.78815409
PAW double counting = 14451049.55689019-14450502.71509324
entropy T*S EENTRO = -0.01349783
eigenvalues EBANDS = -766.76552032
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 712.10854504 eV
energy without entropy = 712.12204287 energy(sigma->0) = 712.11304431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 137) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.4704869E+01 (-0.9175257E+00)
number of electron 135.9999976 magnetization -1.6418153
augmentation part -8.1727463 magnetization 0.7284075
Broyden mixing:
rms(total) = 0.30790E+01 rms(broyden)= 0.30790E+01
rms(prec ) = 0.31708E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6997
2.0104 1.4274 1.4274 1.2753 1.2753 1.4568 1.1490 1.1490 0.7699 0.7699
1.0559 1.0559 0.9016 0.9016 0.5950 0.5950 0.3158 0.3158 0.0168 0.0017
0.0173 0.1720 0.1720 0.9321 0.5490 0.5490 0.2524 0.2524 0.7924 0.7374
0.6960 0.6960 0.6324 0.6324 0.4654 0.4654 0.3782 0.3782 0.5734 0.5734
0.4720 0.5343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12051.66034929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.60712082
PAW double counting = 14452852.22026629-14452305.38214365
entropy T*S EENTRO = -0.01613408
eigenvalues EBANDS = -771.64590837
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 707.40367631 eV
energy without entropy = 707.41981039 energy(sigma->0) = 707.40905433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 138) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) : 0.3070738E+01 (-0.1058215E+01)
number of electron 135.9999976 magnetization -1.5255414
augmentation part -8.1508018 magnetization 0.9024718
Broyden mixing:
rms(total) = 0.32486E+01 rms(broyden)= 0.32486E+01
rms(prec ) = 0.33428E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7138
2.0528 1.4484 1.4484 1.5573 1.5573 0.8368 0.8368 1.2897 1.1146 1.1146
1.1857 1.1857 0.6243 0.6243 0.2994 0.2994 0.0054 0.0054 0.0166 0.1573
0.1573 0.8875 0.8875 0.4930 0.4930 0.2322 0.2322 0.7620 0.7620 0.8296
0.5143 0.5143 0.7344 0.7028 0.6720 0.6720 0.5786 0.5786 0.4843 0.4843
0.3838 0.4406 0.5353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12048.96414385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.66855396
PAW double counting = 14460651.74516109-14460104.94941003
entropy T*S EENTRO = -0.01599472
eigenvalues EBANDS = -773.16771040
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 710.47441436 eV
energy without entropy = 710.49040908 energy(sigma->0) = 710.47974593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 139) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.3561357E+01 (-0.4136868E+00)
number of electron 135.9999975 magnetization -1.5372122
augmentation part -8.1328377 magnetization 0.9284368
Broyden mixing:
rms(total) = 0.33726E+01 rms(broyden)= 0.33726E+01
rms(prec ) = 0.34682E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7144
2.1175 1.5485 1.5485 1.5657 1.5657 0.8273 0.8273 1.2840 1.2094 1.2094
1.0643 1.0643 0.6579 0.6579 0.8737 0.8737 0.7985 0.7985 0.2632 0.2632
0.0153 0.0153 0.0012 0.1295 0.1295 0.5092 0.5092 0.2231 0.2231 0.7500
0.7500 0.7635 0.7635 0.5003 0.5003 0.6341 0.6057 0.6057 0.5147 0.5147
0.3752 0.3752 0.4752 0.5310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12046.79235076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.38782809
PAW double counting = 14457107.29953549-14456560.48588117
entropy T*S EENTRO = -0.00270858
eigenvalues EBANDS = -774.09006148
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 714.03577164 eV
energy without entropy = 714.03848021 energy(sigma->0) = 714.03667450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 140) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1280927E+00 (-0.1479279E-01)
number of electron 135.9999975 magnetization -1.5204546
augmentation part -8.1318805 magnetization 0.9645160
Broyden mixing:
rms(total) = 0.34652E+01 rms(broyden)= 0.34652E+01
rms(prec ) = 0.35597E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7061
1.7696 1.7696 1.6179 1.6179 1.5375 1.5375 0.8578 0.8578 1.2069 1.0261
1.0261 0.7522 0.7522 0.9965 0.7232 0.7232 0.3270 0.3270 0.0030 0.0173
0.1701 0.1701 0.0914 0.1569 0.1569 0.4950 0.4950 0.5957 0.5957 0.7544
0.7342 0.7117 0.4046 0.4046 0.2921 0.3674 0.5741 0.5741 0.5361 0.5169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12047.11139811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.43255106
PAW double counting = 14458003.43488315-14457456.62252593
entropy T*S EENTRO = -0.00039835
eigenvalues EBANDS = -773.85539694
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 713.90767898 eV
energy without entropy = 713.90807733 energy(sigma->0) = 713.90781177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 141) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.3690461E+01 (-0.3497576E+00)
number of electron 135.9999975 magnetization -1.5087112
augmentation part -8.1295019 magnetization 0.9820056
Broyden mixing:
rms(total) = 0.34962E+01 rms(broyden)= 0.34962E+01
rms(prec ) = 0.35876E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7002
1.7667 1.7667 1.5933 1.5933 1.5508 1.5508 0.8633 0.8633 1.2044 1.0343
1.0343 0.7712 0.7712 0.9794 0.0090 0.0026 0.0332 0.1412 0.1412 0.3773
0.3773 0.2322 0.2322 0.7137 0.7137 0.4764 0.4764 0.7569 0.7117 0.7117
0.6036 0.6036 0.4159 0.4159 0.2997 0.2997 0.3672 0.5890 0.5699 0.5699
0.5259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12045.91885034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.16926073
PAW double counting = 14461713.65000009-14461166.85701998
entropy T*S EENTRO = -0.00238438
eigenvalues EBANDS = -775.98033290
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 710.21721798 eV
energy without entropy = 710.21960237 energy(sigma->0) = 710.21801278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 142) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.7095886E+00 (-0.2051905E-01)
number of electron 135.9999975 magnetization -1.5057017
augmentation part -8.1344051 magnetization 0.9857980
Broyden mixing:
rms(total) = 0.34923E+01 rms(broyden)= 0.34923E+01
rms(prec ) = 0.35836E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7067
1.7414 1.7414 1.6372 1.6372 1.5931 1.5931 0.8675 0.8675 1.2035 1.0734
1.0734 0.8040 0.8040 0.9670 0.5964 0.5964 0.7146 0.7146 0.1375 0.1375
0.0004 0.0005 0.0717 0.2802 0.2802 0.7522 0.7089 0.7089 0.6076 0.6076
0.5010 0.5010 0.3485 0.3485 0.2543 0.3065 0.3065 0.3681 0.5900 0.5637
0.5637 0.5127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12046.60964988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.65898701
PAW double counting = 14459175.51872737-14458628.72232568
entropy T*S EENTRO = -0.00230026
eigenvalues EBANDS = -775.09372416
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 710.92680661 eV
energy without entropy = 710.92910687 energy(sigma->0) = 710.92757336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 143) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) : 0.7104101E+00 (-0.1511084E-01)
number of electron 135.9999975 magnetization -1.5044389
augmentation part -8.1367868 magnetization 0.9896763
Broyden mixing:
rms(total) = 0.34850E+01 rms(broyden)= 0.34850E+01
rms(prec ) = 0.35764E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7298
1.7946 1.7946 1.6408 1.6408 1.7456 1.7456 0.8528 0.8528 1.0349 1.0349
1.1920 1.0051 1.0051 0.7234 0.7234 0.7938 0.7938 0.0027 0.0119 0.1403
0.1403 0.2461 0.2461 0.1131 0.4165 0.4165 0.5366 0.5366 0.2141 0.8150
0.7927 0.5963 0.5963 0.7094 0.7094 0.2949 0.3708 0.3708 0.5931 0.5705
0.5705 0.4619 0.5370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12047.33537679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.16605195
PAW double counting = 14457577.37508874-14457030.57251733
entropy T*S EENTRO = -0.00125771
eigenvalues EBANDS = -774.15773449
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 711.63721670 eV
energy without entropy = 711.63847440 energy(sigma->0) = 711.63763593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 144) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) : 0.1060432E+01 (-0.4764769E-01)
number of electron 135.9999976 magnetization -1.4423363
augmentation part -8.1414339 magnetization 1.0657491
Broyden mixing:
rms(total) = 0.34638E+01 rms(broyden)= 0.34638E+01
rms(prec ) = 0.35546E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7494
2.0556 2.0556 1.7402 1.7402 1.7386 1.7386 0.9295 0.9295 1.0587 1.0587
1.1673 1.1673 1.0269 0.8097 0.8097 0.0051 0.0051 0.1415 0.1415 0.0823
0.5891 0.5891 0.2917 0.2917 0.3996 0.3996 0.5726 0.5726 0.7798 0.7798
0.6557 0.6557 0.7063 0.7063 0.2584 0.2584 0.3701 0.3701 0.5633 0.5633
0.5828 0.5642 0.5642 0.4878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12048.09008016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.53916055
PAW double counting = 14455998.18939054-14455451.36936520
entropy T*S EENTRO = -0.00015279
eigenvalues EBANDS = -772.98804911
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 712.69764895 eV
energy without entropy = 712.69780174 energy(sigma->0) = 712.69769988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 145) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.9266212E+00 (-0.8921052E-01)
number of electron 135.9999976 magnetization -1.4018193
augmentation part -8.1520968 magnetization 1.1254593
Broyden mixing:
rms(total) = 0.34138E+01 rms(broyden)= 0.34138E+01
rms(prec ) = 0.35018E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7434
2.1386 2.1386 1.6509 1.5204 1.5204 1.0059 1.0059 1.1923 1.1923 0.9693
0.9693 0.9906 0.9906 0.8068 0.8068 0.9228 0.9062 0.0057 0.0057 0.1517
0.1517 0.5524 0.5524 0.2598 0.2598 0.1317 0.1770 0.4314 0.4314 0.3033
0.5906 0.5906 0.4264 0.4264 0.6893 0.5786 0.5786 0.6036 0.5557 0.5557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12050.23516724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.07850149
PAW double counting = 14452735.51475637-14452188.66261294
entropy T*S EENTRO = 0.01018885
eigenvalues EBANDS = -770.41945963
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 713.62427014 eV
energy without entropy = 713.61408129 energy(sigma->0) = 713.62087386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 146) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.2273836E+01 (-0.1554585E+00)
number of electron 135.9999977 magnetization -1.3639397
augmentation part -8.1716483 magnetization 0.8952791
Broyden mixing:
rms(total) = 0.32912E+01 rms(broyden)= 0.32911E+01
rms(prec ) = 0.33713E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7497
2.1739 2.1739 1.7187 1.5128 1.5128 1.3985 0.9942 0.9942 1.0136 1.0136
1.0828 1.0828 0.9046 0.9046 0.8026 0.8026 0.0060 0.0060 0.1485 0.1485
0.2675 0.2675 0.1623 0.1623 0.5607 0.5607 0.8476 0.8476 0.4711 0.4711
0.3095 0.4199 0.4199 0.5324 0.5324 0.6007 0.6007 0.4495 0.6271 0.6271
0.6039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12053.88666826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.76676358
PAW double counting = 14448323.81561903-14447776.92744307
entropy T*S EENTRO = -0.01898991
eigenvalues EBANDS = -765.81271384
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 715.89810658 eV
energy without entropy = 715.91709650 energy(sigma->0) = 715.90443655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 147) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.5865257E+00 (-0.6917071E-01)
number of electron 135.9999977 magnetization -1.3241379
augmentation part -8.1794969 magnetization 0.0550492
Broyden mixing:
rms(total) = 0.36530E+01 rms(broyden)= 0.36530E+01
rms(prec ) = 0.37404E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7328
2.1982 2.1982 1.7193 1.4328 1.4328 1.4066 0.9572 0.9572 1.1201 1.1201
1.0312 1.0312 0.0397 0.2147 0.2147 0.7985 0.7985 0.8756 0.8756 0.0022
0.0438 0.0869 0.2371 0.2371 0.5851 0.5851 0.8226 0.8226 0.2546 0.2546
0.4492 0.4492 0.6202 0.6202 0.4120 0.4120 0.5148 0.5148 0.6256 0.6256
0.6214 0.5575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12056.53679837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.33900482
PAW double counting = 14452611.07190103-14452064.18371051
entropy T*S EENTRO = -0.06529172
eigenvalues EBANDS = -762.95752959
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 716.48463224 eV
energy without entropy = 716.54992396 energy(sigma->0) = 716.50639615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 148) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) : 0.1032921E+01 (-0.5612783E-01)
number of electron 135.9999977 magnetization -1.3121923
augmentation part -8.1849113 magnetization -0.8484627
Broyden mixing:
rms(total) = 0.35441E+01 rms(broyden)= 0.35441E+01
rms(prec ) = 0.36260E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7241
2.1253 2.1253 1.7279 1.4702 1.4702 1.4429 1.2241 1.2241 0.9321 0.9321
0.1027 0.9213 0.9213 0.9160 0.9160 0.8129 0.8129 0.8462 0.0043 0.0086
0.3176 0.3176 0.1645 0.1645 0.5681 0.5681 0.1819 0.1819 0.2425 0.2425
0.6187 0.6187 0.4453 0.4453 0.4213 0.4213 0.7368 0.5114 0.5114 0.6597
0.6597 0.6221 0.5783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12056.79061579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.50100387
PAW double counting = 14454931.94372260-14454385.04990830
entropy T*S EENTRO = -0.01146024
eigenvalues EBANDS = -762.56824729
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 717.51755333 eV
energy without entropy = 717.52901357 energy(sigma->0) = 717.52137341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 149) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) : 0.1871536E+01 (-0.4208737E-01)
number of electron 135.9999977 magnetization -1.3438434
augmentation part -8.1904946 magnetization -0.8324113
Broyden mixing:
rms(total) = 0.33240E+01 rms(broyden)= 0.33240E+01
rms(prec ) = 0.33993E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7249
2.1915 2.1915 1.7197 1.5339 1.5339 1.4371 1.2660 1.2660 0.8715 0.8715
0.9508 0.9508 0.1385 0.8276 0.8276 0.9045 0.9045 0.4263 0.4263 0.1669
0.1669 0.0032 0.0185 0.0557 0.5676 0.5676 0.1993 0.1993 0.8432 0.6143
0.6143 0.2659 0.3297 0.3919 0.3919 0.4645 0.4645 0.6851 0.6851 0.6866
0.5076 0.6214 0.5566 0.5884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12057.09247572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.10792731
PAW double counting = 14453463.89356174-14452916.98782001
entropy T*S EENTRO = -0.00098295
eigenvalues EBANDS = -761.81033311
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 719.38908886 eV
energy without entropy = 719.39007181 energy(sigma->0) = 719.38941651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 150) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) : 0.2738374E+00 (-0.4274782E-01)
number of electron 135.9999977 magnetization -1.2387012
augmentation part -8.1958506 magnetization -0.3144890
Broyden mixing:
rms(total) = 0.30177E+01 rms(broyden)= 0.30177E+01
rms(prec ) = 0.30851E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7042
1.9393 1.9393 1.0012 1.0012 1.4680 1.3908 1.3908 1.2650 1.2323 1.1350
1.1350 0.2558 0.8573 0.8573 0.0816 0.4262 0.4262 0.0048 0.0048 0.0832
0.0832 0.6453 0.6453 0.2303 0.2303 0.3358 0.3358 0.4202 0.4202 0.4954
0.4954 0.6959 0.6959 0.7452 0.7452 0.6827 0.6827 0.6065 0.5402 0.5402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12057.61746745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.94721950
PAW double counting = 14451496.80492277-14450949.89987743
entropy T*S EENTRO = -0.02132136
eigenvalues EBANDS = -761.15117695
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 719.66292629 eV
energy without entropy = 719.68424765 energy(sigma->0) = 719.67003341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 151) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.5080765E+01 (-0.7848873E+00)
number of electron 135.9999980 magnetization -1.2181011
augmentation part -8.2638822 magnetization -0.9835904
Broyden mixing:
rms(total) = 0.29939E+01 rms(broyden)= 0.29938E+01
rms(prec ) = 0.30689E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6996
1.9278 1.9278 1.0342 1.0342 1.3864 1.3864 1.3717 1.3717 1.2190 0.2711
1.0751 1.0751 0.8805 0.8805 0.0713 0.8710 0.6640 0.6640 0.3749 0.3749
0.0023 0.0023 0.1031 0.1031 0.1733 0.8074 0.5108 0.5108 0.2879 0.2879
0.3554 0.3554 0.4574 0.4574 0.7094 0.7094 0.6263 0.6263 0.6090 0.6090
0.5169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12063.51606857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.58068777
PAW double counting = 14428495.29999940-14427948.30804727
entropy T*S EENTRO = 0.00731783
eigenvalues EBANDS = -755.65388900
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 724.74369084 eV
energy without entropy = 724.73637301 energy(sigma->0) = 724.74125156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 152) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.4934029E-01 (-0.1203784E+00)
number of electron 135.9999980 magnetization -1.1024253
augmentation part -8.2528403 magnetization -0.8120141
Broyden mixing:
rms(total) = 0.30953E+01 rms(broyden)= 0.30953E+01
rms(prec ) = 0.31766E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7013
1.9746 1.9746 1.0176 1.0176 1.3461 1.3461 1.3677 1.3677 1.2445 0.2486
1.0572 1.0572 0.9084 0.9084 0.7494 0.7494 0.3795 0.3795 0.0628 0.0056
0.0056 0.1015 0.1015 0.5642 0.5642 0.1858 0.8223 0.8223 0.2554 0.3420
0.3420 0.3873 0.3873 0.4728 0.4728 0.7096 0.7096 0.6570 0.6570 0.6000
0.6000 0.5324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12059.78019189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.77553900
PAW double counting = 14437004.27877314-14436457.28706706
entropy T*S EENTRO = -0.00335970
eigenvalues EBANDS = -759.23333116
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 724.69435055 eV
energy without entropy = 724.69771025 energy(sigma->0) = 724.69547045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 153) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) : 0.4513531E+00 (-0.2107899E+00)
number of electron 135.9999980 magnetization -1.1033153
augmentation part -8.2422950 magnetization -1.8015680
Broyden mixing:
rms(total) = 0.24864E+01 rms(broyden)= 0.24864E+01
rms(prec ) = 0.25433E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6900
2.0032 2.0032 0.9967 0.9967 1.3598 1.3598 1.3948 1.2640 1.1890 1.1890
0.2158 1.0607 0.1602 0.1449 0.8690 0.8690 0.9030 0.7640 0.7640 0.0072
0.0072 0.3748 0.3748 0.0894 0.0894 0.6452 0.6452 0.5492 0.5492 0.1866
0.2722 0.3750 0.3750 0.3591 0.3591 0.5548 0.5548 0.7208 0.7208 0.6936
0.6526 0.4642 0.5445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12050.49062452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.84123928
PAW double counting = 14451951.81497221-14451404.83532509
entropy T*S EENTRO = 0.00940225
eigenvalues EBANDS = -768.00654809
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 725.14570370 eV
energy without entropy = 725.13630145 energy(sigma->0) = 725.14256961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 154) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) :-0.5973363E-01 (-0.1061901E-01)
number of electron 135.9999980 magnetization -1.0957936
augmentation part -8.2393212 magnetization -1.8065343
Broyden mixing:
rms(total) = 0.25154E+01 rms(broyden)= 0.25154E+01
rms(prec ) = 0.25725E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6823
2.0304 2.0304 1.0364 1.0364 1.3469 1.3469 1.3910 1.2718 1.2718 0.2515
1.0981 1.0981 0.2226 0.2226 0.8371 0.8371 0.9019 0.5918 0.5918 0.7699
0.7699 0.0344 0.0240 0.0116 0.1490 0.1490 0.5581 0.5581 0.1911 0.1911
0.3503 0.3503 0.7194 0.7194 0.6923 0.6599 0.5718 0.5718 0.3965 0.3965
0.3829 0.3829 0.4606 0.5464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12049.99040939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.86687708
PAW double counting = 14450982.71459627-14450435.73158311
entropy T*S EENTRO = 0.01106783
eigenvalues EBANDS = -768.54589068
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 725.08597006 eV
energy without entropy = 725.07490223 energy(sigma->0) = 725.08228078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 155) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.2924882E+00 (-0.9270207E-02)
number of electron 135.9999980 magnetization -1.1148228
augmentation part -8.2404544 magnetization -1.8360683
Broyden mixing:
rms(total) = 0.25372E+01 rms(broyden)= 0.25372E+01
rms(prec ) = 0.25933E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6611
1.7215 1.7215 1.6206 1.3726 0.9624 0.9624 1.2165 1.2165 1.2144 0.5692
0.5692 0.2789 0.9686 0.9686 0.9991 0.6208 0.6208 0.5977 0.5977 0.7076
0.7076 0.6946 0.6055 0.6055 0.0088 0.0220 0.0555 0.1534 0.1534 0.4608
0.4608 0.3339 0.3339 0.1462 0.2284 0.2284 0.3338 0.3338 0.5225 0.5472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9460.40727853
-Hartree energ DENC = -12049.75494448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.66184394
PAW double counting = 14452458.62570821-14451911.64165191
entropy T*S EENTRO = 0.01299068
eigenvalues EBANDS = -768.69686653
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 725.37845824 eV
energy without entropy = 725.36546756 energy(sigma->0) = 725.37412801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 156) ---------------------------------------
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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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