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 2024.09.03 17:57:02
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 0.009 0.091 0.505- 2 1.54
2 0.935 0.152 0.576- 1 1.54 7 2.16 18 2.28 12 2.53
3 0.982 0.963 0.765- 8 1.25 9 2.31 6 2.39
4 0.124 0.711 0.540- 21 0.24 28 0.89
5 0.962 0.503 0.685- 15 2.29
6 0.193 0.884 0.688- 9 1.66 3 2.39
7 0.011 0.256 0.536- 18 1.88 2 2.16
8 0.960 0.026 0.751- 3 1.25
9 0.191 0.958 0.612- 6 1.66 3 2.31
10 0.546 0.697 0.580- 19 1.50 30 2.13
11 0.604 0.710 0.158- 17 2.23
12 0.654 0.086 0.607- 2 2.53
13 0.545 0.874 0.787-
14 0.043 0.893 0.068-
15 0.037 0.569 0.849- 33 0.90 29 1.98 5 2.29
16 0.032 0.423 0.396-
17 0.784 0.795 0.112- 11 2.23
18 0.788 0.252 0.608- 7 1.88 2 2.28
19 0.460 0.714 0.460- 10 1.50
20 0.645 0.894 0.506-
21 0.115 0.717 0.560- 4 0.24 28 0.65
22 0.827 0.233 0.161- 27 2.23
23 0.319 0.341 0.791- 24 1.69 32 2.59
24 0.125 0.350 0.863- 32 1.15 23 1.69 25 2.42
25 0.018 0.235 0.837- 24 2.42 32 2.47
26 0.752 0.330 0.901- 32 2.08
27 0.754 0.208 0.355- 22 2.23
28 0.075 0.730 0.607- 21 0.65 4 0.89
29 0.140 0.619 0.991- 33 1.60 15 1.98
30 0.772 0.642 0.634- 10 2.13
31 0.708 0.159 0.920-
32 0.988 0.360 0.824- 24 1.15 26 2.08 25 2.47 23 2.59
33 0.039 0.557 0.929- 15 0.90 29 1.60
34 0.566 0.657 0.288-
35 0.018 0.332 0.071-
-----------------------------------------------------------------------------
| |
| 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)
0.009316350 0.090911920 0.504713620
0.935207350 0.152169760 0.576395820
0.982437590 0.963486720 0.765256810
0.123611720 0.711490110 0.540428060
0.962351470 0.502605560 0.684872060
0.193127690 0.884477120 0.687908340
0.010626850 0.255729620 0.536427350
0.960052950 0.025777510 0.751279690
0.191133030 0.957683800 0.611850140
0.545530550 0.696675020 0.580139130
0.603719600 0.709578700 0.158006160
0.653981170 0.086388660 0.606786980
0.544968670 0.873682870 0.786864580
0.042712200 0.892662910 0.068400240
0.037359370 0.569497850 0.849025090
0.031787420 0.422616000 0.395860390
0.783632480 0.794886620 0.112412780
0.787969120 0.251522800 0.608103850
0.460177180 0.714342930 0.459968030
0.644786140 0.893886460 0.505618120
0.114703630 0.716936280 0.559637970
0.826741400 0.233490060 0.161388510
0.318974750 0.340891790 0.790806740
0.125347930 0.350158430 0.863107620
0.018281170 0.235134390 0.836933190
0.751573490 0.329969240 0.900725690
0.754125840 0.208482510 0.355209610
0.075466800 0.729964840 0.607225120
0.139557380 0.619334250 0.990906360
0.771988320 0.641592440 0.633537160
0.707938080 0.158958070 0.919898000
0.987513780 0.360106180 0.824104520
0.039286840 0.557035290 0.928681460
0.566005400 0.656511340 0.288349820
0.017964600 0.332365280 0.071268690
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)
0.00931635 0.09091192 0.50471362
0.93520735 0.15216976 0.57639582
0.98243759 0.96348672 0.76525681
0.12361172 0.71149011 0.54042806
0.96235147 0.50260556 0.68487206
0.19312769 0.88447712 0.68790834
0.01062685 0.25572962 0.53642735
0.96005295 0.02577751 0.75127969
0.19113303 0.95768380 0.61185014
0.54553055 0.69667502 0.58013913
0.60371960 0.70957870 0.15800616
0.65398117 0.08638866 0.60678698
0.54496867 0.87368287 0.78686458
0.04271220 0.89266291 0.06840024
0.03735937 0.56949785 0.84902509
0.03178742 0.42261600 0.39586039
0.78363248 0.79488662 0.11241278
0.78796912 0.25152280 0.60810385
0.46017718 0.71434293 0.45996803
0.64478614 0.89388646 0.50561812
0.11470363 0.71693628 0.55963797
0.82674140 0.23349006 0.16138851
0.31897475 0.34089179 0.79080674
0.12534793 0.35015843 0.86310762
0.01828117 0.23513439 0.83693319
0.75157349 0.32996924 0.90072569
0.75412584 0.20848251 0.35520961
0.07546680 0.72996484 0.60722512
0.13955738 0.61933425 0.99090636
0.77198832 0.64159244 0.63353716
0.70793808 0.15895807 0.91989800
0.98751378 0.36010618 0.82410452
0.03928684 0.55703529 0.92868146
0.56600540 0.65651134 0.28834982
0.01796460 0.33236528 0.07126869
position of ions in cartesian coordinates (Angst):
0.07139212 1.78761017 5.46971273
7.16658744 2.99212921 6.24655136
7.52851750 18.94513572 8.29328702
0.94724897 13.99010118 5.85675940
7.37459555 9.88278339 7.42213658
1.47995680 17.39156206 7.45504154
0.08143461 5.02843709 5.81340266
7.35698176 0.50686576 8.14181333
1.46467152 18.83103233 6.63077905
4.18045516 13.69879059 6.28711859
4.62636367 13.95251694 1.71235384
5.01152310 1.69866886 6.57590827
4.17614942 17.17931364 8.52745604
0.32730786 17.55252007 0.74127118
0.28628859 11.19809317 9.20110565
0.24359018 8.30994067 4.29004197
6.00505406 15.62993510 1.21824652
6.03828616 4.94571797 6.59017953
3.52638375 14.04619647 4.98479313
4.94106067 17.57657885 5.47951503
0.87898539 14.09718977 6.06494219
6.33540202 4.59113840 1.74900924
2.44433541 6.70298936 8.57017825
0.96055372 6.88520022 9.35372169
0.14009043 4.62347102 9.07006258
5.75938281 6.48821816 9.76139849
5.77894172 4.09941244 3.84949890
0.57830964 14.35337165 6.58065650
1.06944216 12.17803129 10.73870986
5.91582369 12.61569631 6.86580692
5.42500030 3.12560843 9.96917380
7.56741685 7.08080383 8.93103495
0.30105898 10.95304061 10.06436244
4.33735598 12.90904813 3.12492197
0.13766453 6.53533174 0.77235732
--------------------------------------------------------------------------------------------------------
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 186670. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3165. 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 1354
Maximum index for augmentation-charges 1055 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.151
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) : 0.1821203E+04 (-0.3878921E+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 = 332.90438689
-Hartree energ DENC = -2354.86712960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.12217510
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00171453
eigenvalues EBANDS = -206.96633244
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1821.20342552 eV
energy without entropy = 1821.20514005 energy(sigma->0) = 1821.20399703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.7866739E+03 (-0.7614442E+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 = 332.90438689
-Hartree energ DENC = -2354.86712960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.12217510
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01225699
eigenvalues EBANDS = -993.62973607
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1034.52947943 eV
energy without entropy = 1034.54173642 energy(sigma->0) = 1034.53356510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) :-0.2406578E+03 (-0.2356742E+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 = 332.90438689
-Hartree energ DENC = -2354.86712960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.12217510
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00126557
eigenvalues EBANDS = -1234.30110736
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 793.87163070 eV
energy without entropy = 793.87036513 energy(sigma->0) = 793.87120884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.4313833E+02 (-0.4256413E+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 = 332.90438689
-Hartree energ DENC = -2354.86712960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.12217510
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.02191127
eigenvalues EBANDS = -1277.46008350
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 750.73330026 eV
energy without entropy = 750.71138899 energy(sigma->0) = 750.72599651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.8446912E+01 (-0.8334635E+01)
number of electron 135.9999991 magnetization 0.0442786
augmentation part -8.3944972 magnetization 0.3806334
Broyden mixing:
rms(total) = 0.28245E+03 rms(broyden)= 0.28245E+03
rms(prec ) = 0.28248E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90438689
-Hartree energ DENC = -2354.86712960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.12217510
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.01603175
eigenvalues EBANDS = -1285.90111638
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 742.28638786 eV
energy without entropy = 742.27035611 energy(sigma->0) = 742.28104394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.1719316E+03 (-0.4942285E+02)
number of electron 135.9999991 magnetization 0.1553709
augmentation part -7.5915740 magnetization -0.7898438
Broyden mixing:
rms(total) = 0.58904E+02 rms(broyden)= 0.58903E+02
rms(prec ) = 0.58948E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8385
0.8385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90438689
-Hartree energ DENC = -2676.53228162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.89630473
PAW double counting = 10357816.55824892-10357263.24352282
entropy T*S EENTRO = -0.02565020
eigenvalues EBANDS = -795.63463158
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 914.21803253 eV
energy without entropy = 914.24368274 energy(sigma->0) = 914.22658260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.5094917E+01 (-0.1364777E+02)
number of electron 135.9999995 magnetization 0.2736450
augmentation part -7.6601058 magnetization -0.7921744
Broyden mixing:
rms(total) = 0.43933E+02 rms(broyden)= 0.43933E+02
rms(prec ) = 0.44050E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8381
1.1200 0.5562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90438689
-Hartree energ DENC = -2671.76660637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.84371361
PAW double counting = 7099625.93890070 -7099073.46922408
entropy T*S EENTRO = 0.02350376
eigenvalues EBANDS = -806.75191931
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 909.12311566 eV
energy without entropy = 909.09961191 energy(sigma->0) = 909.11528108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.1120849E+02 (-0.1652199E+02)
number of electron 135.9999990 magnetization 0.3079678
augmentation part -7.6272129 magnetization -0.7185582
Broyden mixing:
rms(total) = 0.55890E+02 rms(broyden)= 0.55889E+02
rms(prec ) = 0.56028E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6208
1.0295 0.6121 0.2208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90438689
-Hartree energ DENC = -2732.25590638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.87955775
PAW double counting = 8926443.02184554 -8925891.37656822
entropy T*S EENTRO = -0.04277382
eigenvalues EBANDS = -759.54458799
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 897.91462596 eV
energy without entropy = 897.95739978 energy(sigma->0) = 897.92888390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) : 0.2302343E+02 (-0.5249536E+01)
number of electron 135.9999990 magnetization 0.3052186
augmentation part -7.8486799 magnetization -0.1340796
Broyden mixing:
rms(total) = 0.38464E+02 rms(broyden)= 0.38464E+02
rms(prec ) = 0.38495E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5192
1.0251 0.6029 0.2690 0.1797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90438689
-Hartree energ DENC = -2706.24220511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.35410204
PAW double counting = 8086784.08072253 -8086232.21162953
entropy T*S EENTRO = 0.01307007
eigenvalues EBANDS = -762.33997793
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 920.93805257 eV
energy without entropy = 920.92498250 energy(sigma->0) = 920.93369588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1388700E+01 (-0.1253034E+01)
number of electron 135.9999991 magnetization 0.3131377
augmentation part -7.9206965 magnetization -0.0861639
Broyden mixing:
rms(total) = 0.36039E+02 rms(broyden)= 0.36039E+02
rms(prec ) = 0.36070E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5815
0.9803 0.9803 0.3833 0.2817 0.2817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90438689
-Hartree energ DENC = -2703.69858180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.50860684
PAW double counting = 8146389.77729600 -8145837.84197902
entropy T*S EENTRO = 0.00807503
eigenvalues EBANDS = -766.17902531
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 919.54935264 eV
energy without entropy = 919.54127761 energy(sigma->0) = 919.54666097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.3581960E+01 (-0.3099990E+01)
number of electron 135.9999993 magnetization 0.3393052
augmentation part -7.8623231 magnetization -0.5592996
Broyden mixing:
rms(total) = 0.26937E+02 rms(broyden)= 0.26937E+02
rms(prec ) = 0.26960E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5497
0.9805 0.9805 0.4026 0.4026 0.3902 0.1415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90438689
-Hartree energ DENC = -2694.16731317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.45538712
PAW double counting = 6300948.59130482 -6300396.63662678
entropy T*S EENTRO = -0.01610005
eigenvalues EBANDS = -772.17673959
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 923.13131270 eV
energy without entropy = 923.14741275 energy(sigma->0) = 923.13667938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.2028227E+00 (-0.1482085E+01)
number of electron 135.9999993 magnetization 0.3173694
augmentation part -7.8742314 magnetization -1.0435786
Broyden mixing:
rms(total) = 0.37656E+02 rms(broyden)= 0.37656E+02
rms(prec ) = 0.37662E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5139
1.0062 1.0062 0.4161 0.4161 0.3829 0.1808 0.1890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90438689
-Hartree energ DENC = -2689.99839029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.43304793
PAW double counting = 5943292.89399613 -5942740.88299482
entropy T*S EENTRO = 0.02917697
eigenvalues EBANDS = -776.26677926
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 923.33413537 eV
energy without entropy = 923.30495840 energy(sigma->0) = 923.32440972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.3070141E+01 (-0.1150763E+01)
number of electron 135.9999993 magnetization 0.3077752
augmentation part -7.8745521 magnetization -0.0554258
Broyden mixing:
rms(total) = 0.35461E+02 rms(broyden)= 0.35461E+02
rms(prec ) = 0.35494E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4668
0.9976 0.9976 0.4352 0.4352 0.3692 0.2532 0.1695 0.0771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90438689
-Hartree energ DENC = -2688.81736512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.47044216
PAW double counting = 5892685.02758319 -5892132.99985525
entropy T*S EENTRO = -0.05182751
eigenvalues EBANDS = -780.41627327
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 920.26399446 eV
energy without entropy = 920.31582197 energy(sigma->0) = 920.28127030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) : 0.6296338E+00 (-0.1065836E+00)
number of electron 135.9999993 magnetization 0.2247437
augmentation part -7.8781797 magnetization -0.0885078
Broyden mixing:
rms(total) = 0.35446E+02 rms(broyden)= 0.35446E+02
rms(prec ) = 0.35474E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5059
1.0362 1.0362 0.5025 0.4316 0.4316 0.3688 0.2048 0.2707 0.2707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90438689
-Hartree energ DENC = -2688.67940784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.46086030
PAW double counting = 5897072.25727451 -5896520.23115493
entropy T*S EENTRO = -0.03653347
eigenvalues EBANDS = -779.94786430
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 920.89362825 eV
energy without entropy = 920.93016172 energy(sigma->0) = 920.90580608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.4513806E+01 (-0.1086379E+01)
number of electron 135.9999992 magnetization 0.0718091
augmentation part -7.8720378 magnetization 0.0200177
Broyden mixing:
rms(total) = 0.35020E+02 rms(broyden)= 0.35020E+02
rms(prec ) = 0.35087E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5374
1.0755 1.0755 0.6621 0.5140 0.5140 0.3969 0.3969 0.3215 0.2087 0.2087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90438689
-Hartree energ DENC = -2691.63562662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.23561251
PAW double counting = 5731184.32872561 -5730632.38191047
entropy T*S EENTRO = 0.01003118
eigenvalues EBANDS = -781.69795999
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 916.37982177 eV
energy without entropy = 916.36979059 energy(sigma->0) = 916.37647805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.8177578E+00 (-0.8147475E+00)
number of electron 135.9999992 magnetization -0.2310668
augmentation part -7.8923275 magnetization 0.1542523
Broyden mixing:
rms(total) = 0.32935E+02 rms(broyden)= 0.32935E+02
rms(prec ) = 0.33014E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6273
1.4418 1.4418 0.7905 0.4766 0.4766 0.5674 0.5674 0.3901 0.2584 0.2584
0.2315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90438689
-Hartree energ DENC = -2697.26871955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.71579377
PAW double counting = 5293820.58820765 -5293268.76942565
entropy T*S EENTRO = -0.03846494
eigenvalues EBANDS = -777.22591438
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 915.56206394 eV
energy without entropy = 915.60052888 energy(sigma->0) = 915.57488558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2505379E+01 (-0.3884146E+01)
number of electron 135.9999993 magnetization -0.6679461
augmentation part -7.8149224 magnetization 1.5430781
Broyden mixing:
rms(total) = 0.42051E+02 rms(broyden)= 0.42051E+02
rms(prec ) = 0.42082E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6164
1.4516 1.4516 0.8600 0.6275 0.6275 0.4455 0.4455 0.4521 0.2936 0.2936
0.2241 0.2241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90438689
-Hartree energ DENC = -2701.90305481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.77652688
PAW double counting = 4275675.02081179 -4275123.44645990
entropy T*S EENTRO = -0.00057657
eigenvalues EBANDS = -770.81892536
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 918.06744285 eV
energy without entropy = 918.06801942 energy(sigma->0) = 918.06763504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) : 0.7676780E+01 (-0.3726539E+01)
number of electron 135.9999994 magnetization -0.8429274
augmentation part -7.8559541 magnetization 1.7598324
Broyden mixing:
rms(total) = 0.45166E+02 rms(broyden)= 0.45166E+02
rms(prec ) = 0.45177E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5711
1.4531 1.4531 0.8709 0.6138 0.6138 0.4405 0.4405 0.4449 0.2787 0.2787
0.2013 0.2013 0.1342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90438689
-Hartree energ DENC = -2707.18906772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.87137010
PAW double counting = 4106241.02957471 -4105689.53754738
entropy T*S EENTRO = 0.04625130
eigenvalues EBANDS = -760.72579217
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 925.74422322 eV
energy without entropy = 925.69797192 energy(sigma->0) = 925.72880612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.2357464E+01 (-0.4824272E+00)
number of electron 135.9999994 magnetization -1.0839397
augmentation part -7.8661725 magnetization 1.6258583
Broyden mixing:
rms(total) = 0.46675E+02 rms(broyden)= 0.46675E+02
rms(prec ) = 0.46690E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5926
1.4658 1.4658 0.8531 0.7289 0.7289 0.4229 0.4229 0.4026 0.3791 0.3791
0.2481 0.2481 0.2426 0.3090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90438689
-Hartree energ DENC = -2707.97220514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.60305398
PAW double counting = 4030234.90685749 -4029683.44817154
entropy T*S EENTRO = 0.00886141
eigenvalues EBANDS = -759.78277521
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 928.10168761 eV
energy without entropy = 928.09282620 energy(sigma->0) = 928.09873381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.9012597E+01 (-0.9546775E+00)
number of electron 135.9999992 magnetization -1.6500118
augmentation part -7.7969979 magnetization 1.8143145
Broyden mixing:
rms(total) = 0.46191E+02 rms(broyden)= 0.46191E+02
rms(prec ) = 0.46201E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6238
1.5163 1.5163 0.8500 0.8306 0.8306 0.5037 0.4339 0.4339 0.4791 0.4791
0.4344 0.2847 0.2847 0.2400 0.2400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90438689
-Hartree energ DENC = -2713.70832215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.22057253
PAW double counting = 3899136.91439189 -3898585.59135854
entropy T*S EENTRO = -0.01820652
eigenvalues EBANDS = -751.25382180
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 937.11428493 eV
energy without entropy = 937.13249145 energy(sigma->0) = 937.12035377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) : 0.1067452E+02 (-0.1975563E+01)
number of electron 135.9999992 magnetization -1.8111090
augmentation part -7.7687539 magnetization 1.6377498
Broyden mixing:
rms(total) = 0.48437E+02 rms(broyden)= 0.48437E+02
rms(prec ) = 0.48449E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6111
1.4908 1.4908 0.8816 0.9132 0.9132 0.5361 0.4415 0.4415 0.4893 0.4893
0.4161 0.2819 0.2819 0.2365 0.2368 0.2368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90438689
-Hartree energ DENC = -2722.35017196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.24892008
PAW double counting = 3657823.89278963 -3657274.24690577
entropy T*S EENTRO = -0.00055995
eigenvalues EBANDS = -743.24959686
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 947.78880959 eV
energy without entropy = 947.78936954 energy(sigma->0) = 947.78899624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.4659410E+01 (-0.1674881E+00)
number of electron 135.9999992 magnetization -1.7747778
augmentation part -7.7783787 magnetization 1.5043179
Broyden mixing:
rms(total) = 0.48768E+02 rms(broyden)= 0.48768E+02
rms(prec ) = 0.48781E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5808
1.4836 1.4836 0.8991 0.9057 0.9057 0.5282 0.4414 0.4414 0.4943 0.4943
0.4225 0.2773 0.2773 0.2342 0.2342 0.1755 0.1755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90438689
-Hartree energ DENC = -2723.04952727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.27443176
PAW double counting = 3631356.79099724 -3630806.03907669
entropy T*S EENTRO = -0.01416058
eigenvalues EBANDS = -742.95775545
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 952.44822008 eV
energy without entropy = 952.46238067 energy(sigma->0) = 952.45294028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.1429964E+00 (-0.2448993E-01)
number of electron 135.9999992 magnetization -1.9985074
augmentation part -7.7796063 magnetization 1.2752967
Broyden mixing:
rms(total) = 0.47971E+02 rms(broyden)= 0.47971E+02
rms(prec ) = 0.47984E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5814
1.4932 1.4932 0.9239 0.8954 0.8954 0.5353 0.4376 0.4376 0.4877 0.4877
0.3142 0.3142 0.4249 0.2916 0.2916 0.2552 0.2434 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90438689
-Hartree energ DENC = -2723.45090686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.32644830
PAW double counting = 3662359.88275066 -3661809.17850544
entropy T*S EENTRO = -0.01460004
eigenvalues EBANDS = -742.31324813
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 952.59121647 eV
energy without entropy = 952.60581651 energy(sigma->0) = 952.59608315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.5018764E+01 (-0.3720194E-01)
number of electron 135.9999992 magnetization -1.6941229
augmentation part -7.7799340 magnetization 1.3852383
Broyden mixing:
rms(total) = 0.49764E+02 rms(broyden)= 0.49764E+02
rms(prec ) = 0.49778E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6166
1.5542 1.5542 0.8162 0.8162 0.9142 0.9142 0.5653 0.4612 0.4612 0.5116
0.5116 0.3874 0.3874 0.3734 0.3734 0.2443 0.2443 0.3121 0.3121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90438689
-Hartree energ DENC = -2725.22530023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.11040962
PAW double counting = 3538301.75525604 -3537750.45802904
entropy T*S EENTRO = -0.01847007
eigenvalues EBANDS = -741.32524086
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 957.60998081 eV
energy without entropy = 957.62845088 energy(sigma->0) = 957.61613750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.6192662E+01 (-0.1122193E+00)
number of electron 135.9999992 magnetization -0.9138739
augmentation part -7.7868417 magnetization 2.4511337
Broyden mixing:
rms(total) = 0.48952E+02 rms(broyden)= 0.48952E+02
rms(prec ) = 0.48968E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6569
1.6722 1.6722 1.1339 1.1339 0.5519 0.8597 0.8597 0.5828 0.5828 0.4502
0.4502 0.5189 0.5189 0.4240 0.2441 0.2441 0.2907 0.2907 0.3288 0.3288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90438689
-Hartree energ DENC = -2721.06886167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.01790952
PAW double counting = 3672133.59998680 -3671583.08120555
entropy T*S EENTRO = -0.00612173
eigenvalues EBANDS = -745.00074385
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 951.41731906 eV
energy without entropy = 951.42344079 energy(sigma->0) = 951.41935964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.3260804E+01 (-0.5160245E+00)
number of electron 135.9999992 magnetization -0.3097421
augmentation part -7.7927252 magnetization 3.4766808
Broyden mixing:
rms(total) = 0.42338E+02 rms(broyden)= 0.42338E+02
rms(prec ) = 0.42348E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6857
1.8306 1.8306 1.2704 1.2704 0.5501 0.8440 0.8440 0.7034 0.7034 0.4491
0.4491 0.5594 0.5594 0.4607 0.3635 0.2442 0.2442 0.3000 0.3000 0.3116
0.3116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90438689
-Hartree energ DENC = -2718.95494487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.78347565
PAW double counting = 4149790.32658867 -4149233.39946055
entropy T*S EENTRO = -0.02388240
eigenvalues EBANDS = -744.00048487
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 948.15651489 eV
energy without entropy = 948.18039729 energy(sigma->0) = 948.16447569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.1317001E+02 (-0.2319744E+01)
number of electron 135.9999993 magnetization 0.1054842
augmentation part -7.8878259 magnetization 2.7929941
Broyden mixing:
rms(total) = 0.34259E+02 rms(broyden)= 0.34259E+02
rms(prec ) = 0.34266E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6768
1.9113 1.9113 1.3115 1.3115 0.8423 0.8423 0.5496 0.7732 0.7732 0.4485
0.4485 0.4874 0.4874 0.4954 0.3114 0.3114 0.3174 0.3174 0.2448 0.2448
0.2748 0.2748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90438689
-Hartree energ DENC = -2724.23801067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.25425751
PAW double counting = 4421658.99313682 -4421107.62648654
entropy T*S EENTRO = -0.00356854
eigenvalues EBANDS = -738.87647987
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 934.98650828 eV
energy without entropy = 934.99007682 energy(sigma->0) = 934.98769779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.4676110E+01 (-0.1590822E+01)
number of electron 135.9999993 magnetization 0.2649451
augmentation part -7.8919200 magnetization 0.7903834
Broyden mixing:
rms(total) = 0.32155E+02 rms(broyden)= 0.32155E+02
rms(prec ) = 0.32162E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6616
1.9710 1.9710 1.3432 1.3432 0.8412 0.8412 0.5494 0.7907 0.7907 0.4488
0.4488 0.4788 0.4788 0.5126 0.3136 0.3136 0.3103 0.3103 0.2484 0.2484
0.2566 0.2566 0.1497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90438689
-Hartree energ DENC = -2723.59939931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.23150244
PAW double counting = 4614148.79134637 -4613597.32869231
entropy T*S EENTRO = -0.00283486
eigenvalues EBANDS = -742.31069379
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 930.31039825 eV
energy without entropy = 930.31323311 energy(sigma->0) = 930.31134321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1055164E+01 (-0.3980124E+00)
number of electron 135.9999993 magnetization 0.2966455
augmentation part -7.8997388 magnetization 0.0262890
Broyden mixing:
rms(total) = 0.31746E+02 rms(broyden)= 0.31746E+02
rms(prec ) = 0.31753E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6434
1.9739 1.9739 1.3421 1.3421 0.8255 0.8255 0.5494 0.8004 0.8004 0.4488
0.4488 0.4813 0.4813 0.5088 0.3097 0.3097 0.3234 0.3234 0.2444 0.2444
0.2830 0.2830 0.1591 0.1591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90438689
-Hartree energ DENC = -2723.52927355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.54872366
PAW double counting = 4677056.28367909 -4676504.79666375
entropy T*S EENTRO = 0.01271475
eigenvalues EBANDS = -743.15867284
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 929.25523463 eV
energy without entropy = 929.24251988 energy(sigma->0) = 929.25099638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.7197170E+00 (-0.4091886E-01)
number of electron 135.9999993 magnetization 0.5727284
augmentation part -7.9012441 magnetization 0.4358124
Broyden mixing:
rms(total) = 0.31428E+02 rms(broyden)= 0.31428E+02
rms(prec ) = 0.31435E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6570
1.9812 1.9812 1.3328 1.3328 0.5493 0.7841 0.7841 0.8126 0.8126 0.4764
0.4764 0.4501 0.4501 0.4894 0.4894 0.4524 0.3766 0.3766 0.3559 0.2441
0.2441 0.2978 0.2978 0.2887 0.2887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90438689
-Hartree energ DENC = -2724.12551722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.87861770
PAW double counting = 4714023.36254400 -4713471.87880086
entropy T*S EENTRO = 0.00981779
eigenvalues EBANDS = -742.94608298
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 928.53551761 eV
energy without entropy = 928.52569982 energy(sigma->0) = 928.53224501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) : 0.3509110E+01 (-0.3132931E+01)
number of electron 135.9999994 magnetization 0.7223076
augmentation part -7.8828626 magnetization 0.0660462
Broyden mixing:
rms(total) = 0.29442E+02 rms(broyden)= 0.29442E+02
rms(prec ) = 0.29448E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6610
1.9772 1.9772 1.3174 1.3174 0.5492 0.6884 0.6884 0.8068 0.8068 0.7917
0.7917 0.4500 0.4500 0.5085 0.5085 0.4869 0.3706 0.3706 0.2988 0.2988
0.2442 0.2442 0.3231 0.3231 0.2979 0.2979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90438689
-Hartree energ DENC = -2730.34194416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.75843923
PAW double counting = 4885115.79755371 -4884564.41546307
entropy T*S EENTRO = 0.01184668
eigenvalues EBANDS = -735.24110109
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 932.04462742 eV
energy without entropy = 932.03278074 energy(sigma->0) = 932.04067853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) : 0.3878187E+01 (-0.7858672E+00)
number of electron 135.9999994 magnetization 0.9786894
augmentation part -7.8701171 magnetization 0.3359818
Broyden mixing:
rms(total) = 0.28198E+02 rms(broyden)= 0.28198E+02
rms(prec ) = 0.28203E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6613
1.9493 1.9493 1.3091 1.3091 0.8061 0.8061 0.5492 0.8786 0.8786 0.7845
0.7845 0.4480 0.4480 0.5284 0.5284 0.3829 0.3829 0.4129 0.4129 0.2983
0.2983 0.2441 0.2441 0.3125 0.3125 0.2980 0.2980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90438689
-Hartree energ DENC = -2733.48308366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.43317835
PAW double counting = 4876633.14847324 -4876081.81470699
entropy T*S EENTRO = 0.01428585
eigenvalues EBANDS = -731.50115060
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 935.92281407 eV
energy without entropy = 935.90852822 energy(sigma->0) = 935.91805212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.1501923E+01 (-0.4917155E+00)
number of electron 135.9999994 magnetization 1.0836871
augmentation part -7.8588107 magnetization -0.6643821
Broyden mixing:
rms(total) = 0.27600E+02 rms(broyden)= 0.27600E+02
rms(prec ) = 0.27605E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6609
1.9285 1.9285 1.2992 1.2992 0.9150 0.9150 0.8709 0.8709 0.5492 0.8020
0.8020 0.5297 0.5297 0.4506 0.4506 0.4196 0.4196 0.4612 0.3671 0.3671
0.3303 0.3303 0.2442 0.2442 0.2979 0.2979 0.2923 0.2923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90438689
-Hartree energ DENC = -2734.75613065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.76655874
PAW double counting = 4832712.89732247 -4832161.55374821
entropy T*S EENTRO = 0.00694376
eigenvalues EBANDS = -730.39526628
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 937.42473694 eV
energy without entropy = 937.41779318 energy(sigma->0) = 937.42242235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.2615414E+01 (-0.5066143E+00)
number of electron 135.9999993 magnetization 1.3675394
augmentation part -7.8606200 magnetization -1.1708195
Broyden mixing:
rms(total) = 0.27575E+02 rms(broyden)= 0.27575E+02
rms(prec ) = 0.27581E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6655
1.9372 1.9372 1.2937 1.2937 1.0659 1.0659 0.5492 0.8516 0.8516 0.7961
0.7961 0.4965 0.4965 0.4521 0.4521 0.5218 0.5218 0.3954 0.3954 0.4298
0.3922 0.2974 0.2974 0.2441 0.2441 0.2938 0.2938 0.3182 0.3182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90438689
-Hartree energ DENC = -2733.15370284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.07579688
PAW double counting = 4536348.41916360 -4535797.11206357
entropy T*S EENTRO = 0.00849444
eigenvalues EBANDS = -732.26894595
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 934.80932337 eV
energy without entropy = 934.80082893 energy(sigma->0) = 934.80649189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.3622446E+01 (-0.2416683E+00)
number of electron 135.9999993 magnetization 1.6117650
augmentation part -7.8577827 magnetization -1.2097456
Broyden mixing:
rms(total) = 0.27349E+02 rms(broyden)= 0.27349E+02
rms(prec ) = 0.27355E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6449
1.9373 1.9373 1.2934 1.2934 1.0742 1.0742 0.5492 0.8506 0.8506 0.7948
0.7948 0.4985 0.4985 0.4519 0.4519 0.5237 0.5237 0.3896 0.3896 0.4344
0.2982 0.2982 0.3803 0.2441 0.2441 0.2923 0.2923 0.3154 0.3154 0.0547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90438689
-Hartree energ DENC = -2732.13423460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.92316200
PAW double counting = 4514867.69537066 -4514316.41640466
entropy T*S EENTRO = 0.00852449
eigenvalues EBANDS = -732.79049957
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 938.43176890 eV
energy without entropy = 938.42324441 energy(sigma->0) = 938.42892740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.2581706E+01 (-0.2860491E+00)
number of electron 135.9999993 magnetization 1.7226152
augmentation part -7.8496853 magnetization -1.2475850
Broyden mixing:
rms(total) = 0.27088E+02 rms(broyden)= 0.27088E+02
rms(prec ) = 0.27095E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6330
1.9403 1.9403 1.2927 1.2927 1.0985 1.0985 0.5492 0.8467 0.8467 0.7919
0.7919 0.5050 0.5050 0.4515 0.4515 0.5277 0.5277 0.3755 0.3755 0.4377
0.2998 0.2998 0.3664 0.2441 0.2441 0.3113 0.3113 0.2882 0.2882 0.1614
0.1614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90438689
-Hartree energ DENC = -2733.08275840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.49258879
PAW double counting = 4498537.58115785 -4497986.56091975
entropy T*S EENTRO = 0.00871829
eigenvalues EBANDS = -732.43230879
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 941.01347498 eV
energy without entropy = 941.00475669 energy(sigma->0) = 941.01056889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.3111881E+01 (-0.2779458E+00)
number of electron 135.9999993 magnetization 2.6714484
augmentation part -7.8553344 magnetization -0.3673561
Broyden mixing:
rms(total) = 0.26746E+02 rms(broyden)= 0.26746E+02
rms(prec ) = 0.26753E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6783
1.9431 1.9431 1.2883 1.2883 1.3805 1.3805 0.5491 0.8571 0.8571 0.7229
0.7229 0.8514 0.8514 0.5567 0.5567 0.4560 0.4560 0.4567 0.4567 0.4278
0.4278 0.4472 0.4472 0.2442 0.2442 0.3280 0.3280 0.2964 0.2964 0.2948
0.2948 0.0549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90438689
-Hartree energ DENC = -2733.64940864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.97289610
PAW double counting = 4506145.35062051 -4505594.20695561
entropy T*S EENTRO = 0.01044994
eigenvalues EBANDS = -730.39862862
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 944.12535605 eV
energy without entropy = 944.11490612 energy(sigma->0) = 944.12187274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) : 0.1306412E+01 (-0.1866561E+01)
number of electron 135.9999994 magnetization 3.3121448
augmentation part -7.9391099 magnetization 0.4680187
Broyden mixing:
rms(total) = 0.25285E+02 rms(broyden)= 0.25285E+02
rms(prec ) = 0.25292E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6821
1.9994 1.9994 1.2865 1.2865 1.4893 1.4893 0.5491 0.7722 0.7722 0.8741
0.8741 0.8362 0.8362 0.5755 0.5755 0.4664 0.4664 0.4634 0.4634 0.4478
0.4478 0.4405 0.4405 0.2949 0.2949 0.3278 0.3278 0.2966 0.2966 0.2442
0.2442 0.2763 0.0558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90438689
-Hartree energ DENC = -2737.24737844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.92494542
PAW double counting = 4654743.44140629 -4654195.51609440
entropy T*S EENTRO = 0.02272048
eigenvalues EBANDS = -731.33611491
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 945.43176818 eV
energy without entropy = 945.40904770 energy(sigma->0) = 945.42419469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) : 0.1866011E+02 (-0.1882093E+02)
number of electron 135.9999992 magnetization 3.9388061
augmentation part -7.7618540 magnetization -0.3106256
Broyden mixing:
rms(total) = 0.24598E+02 rms(broyden)= 0.24598E+02
rms(prec ) = 0.24601E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6777
2.0443 2.0443 1.5707 1.5707 1.2858 1.2858 0.5491 0.7959 0.7959 0.8616
0.8616 0.8364 0.8364 0.5749 0.5749 0.4795 0.4795 0.4617 0.4617 0.4625
0.4625 0.4377 0.4377 0.3283 0.3283 0.2963 0.2963 0.2442 0.2442 0.2952
0.2952 0.2433 0.2433 0.0556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90438689
-Hartree energ DENC = -2740.15507759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.30624555
PAW double counting = 4682454.76751474 -4681898.86781808
entropy T*S EENTRO = 0.01738592
eigenvalues EBANDS = -722.35605425
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 964.09187978 eV
energy without entropy = 964.07449386 energy(sigma->0) = 964.08608447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.1493442E+01 (-0.1531802E+00)
number of electron 135.9999992 magnetization 4.4529208
augmentation part -7.7672218 magnetization 0.1985385
Broyden mixing:
rms(total) = 0.24054E+02 rms(broyden)= 0.24054E+02
rms(prec ) = 0.24058E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6888
2.0372 2.0372 1.7091 1.7091 1.2851 1.2851 0.5491 1.0181 0.8326 0.8326
0.8178 0.8178 0.6461 0.6461 0.6892 0.4542 0.4542 0.4931 0.4931 0.4391
0.4391 0.4307 0.4307 0.4363 0.4363 0.2947 0.2947 0.2442 0.2442 0.3301
0.3301 0.2966 0.2966 0.3020 0.0557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90438689
-Hartree energ DENC = -2742.19413755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -238.35579938
PAW double counting = 4681454.21961613 -4680903.42201921
entropy T*S EENTRO = 0.01474465
eigenvalues EBANDS = -720.65614106
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 962.59843816 eV
energy without entropy = 962.58369351 energy(sigma->0) = 962.59352328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) : 0.4710533E+01 (-0.1485284E+00)
number of electron 135.9999992 magnetization 4.3706077
augmentation part -7.7612447 magnetization -0.0013262
Broyden mixing:
rms(total) = 0.23640E+02 rms(broyden)= 0.23640E+02
rms(prec ) = 0.23642E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6843
1.9712 1.9712 1.7801 1.7801 1.2847 1.2847 1.0952 0.8914 0.8914 0.5491
0.7757 0.7757 0.7336 0.7336 0.6892 0.5110 0.5110 0.4534 0.4534 0.4517
0.4517 0.4296 0.4296 0.4346 0.4346 0.2948 0.2948 0.3289 0.3289 0.2966
0.2966 0.2442 0.2442 0.2573 0.0557 0.2256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90438689
-Hartree energ DENC = -2742.15629216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -239.18996881
PAW double counting = 4755017.81424103 -4754461.10483020
entropy T*S EENTRO = 0.02806795
eigenvalues EBANDS = -721.07442109
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 967.30897131 eV
energy without entropy = 967.28090336 energy(sigma->0) = 967.29961532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.8371852E+01 (-0.4278551E-01)
number of electron 135.9999992 magnetization 4.3821379
augmentation part -7.7587815 magnetization -0.2001897
Broyden mixing:
rms(total) = 0.23551E+02 rms(broyden)= 0.23551E+02
rms(prec ) = 0.23553E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6757
1.8228 1.8228 1.9421 1.9421 1.2845 1.2845 1.1245 0.9046 0.9046 0.5491
0.7421 0.7421 0.7541 0.7541 0.6833 0.5115 0.5115 0.4507 0.4507 0.4446
0.4446 0.4308 0.4308 0.4289 0.4289 0.2947 0.2947 0.3296 0.3296 0.2966
0.2966 0.2442 0.2442 0.3075 0.2584 0.2584 0.0557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90438689
-Hartree energ DENC = -2741.72416150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.99007409
PAW double counting = 4657471.99364635 -4656921.64587922
entropy T*S EENTRO = 0.03430475
eigenvalues EBANDS = -721.72289193
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 958.93711895 eV
energy without entropy = 958.90281420 energy(sigma->0) = 958.92568403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.4247042E+00 (-0.4688637E-02)
number of electron 135.9999992 magnetization 4.1620885
augmentation part -7.7587381 magnetization -0.4109478
Broyden mixing:
rms(total) = 0.23444E+02 rms(broyden)= 0.23444E+02
rms(prec ) = 0.23447E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6579
1.9487 1.9487 1.7718 1.7718 1.2847 1.2847 1.0940 0.8931 0.8931 0.5491
0.7830 0.7830 0.6878 0.6878 0.7162 0.2110 0.5127 0.5127 0.4524 0.4524
0.4425 0.4425 0.4360 0.4360 0.4277 0.4277 0.2949 0.2949 0.3300 0.3300
0.2967 0.2967 0.2442 0.2442 0.3092 0.0557 0.2272 0.2272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90438689
-Hartree energ DENC = -2741.73247763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.74845467
PAW double counting = 4662180.37137782 -4661629.84887667
entropy T*S EENTRO = 0.03405743
eigenvalues EBANDS = -721.70597771
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 959.36182316 eV
energy without entropy = 959.32776573 energy(sigma->0) = 959.35047068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) : 0.6649779E+01 (-0.1176234E+00)
number of electron 135.9999992 magnetization 4.0943130
augmentation part -7.7531412 magnetization -0.5101328
Broyden mixing:
rms(total) = 0.23807E+02 rms(broyden)= 0.23807E+02
rms(prec ) = 0.23810E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6536
1.9214 1.9214 1.7615 1.7615 1.2843 1.2843 1.1135 0.8814 0.8814 0.5491
0.7398 0.7398 0.6531 0.6531 0.7256 0.4988 0.4988 0.4542 0.4542 0.5038
0.5038 0.4356 0.4356 0.4264 0.4264 0.4270 0.4270 0.2948 0.2948 0.3318
0.3318 0.2966 0.2966 0.3234 0.2442 0.2442 0.0557 0.2072 0.2072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90438689
-Hartree energ DENC = -2742.83572339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.84058049
PAW double counting = 4566600.21735665 -4566042.00499575
entropy T*S EENTRO = 0.03045576
eigenvalues EBANDS = -720.54708534
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 966.01160201 eV
energy without entropy = 965.98114626 energy(sigma->0) = 966.00145010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.7902408E+01 (-0.5885146E-01)
number of electron 135.9999992 magnetization 4.6390296
augmentation part -7.7573090 magnetization 0.1132023
Broyden mixing:
rms(total) = 0.23641E+02 rms(broyden)= 0.23641E+02
rms(prec ) = 0.23644E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6977
2.0886 2.0886 1.7213 1.6902 1.6902 1.2853 1.2853 1.0252 1.0252 1.0730
0.5491 0.7596 0.7596 0.7472 0.7472 0.7182 0.4575 0.4575 0.4697 0.4697
0.5200 0.5200 0.4913 0.4913 0.4330 0.4330 0.3735 0.3735 0.3674 0.3342
0.3342 0.2442 0.2442 0.2966 0.2966 0.2947 0.2947 0.0557 0.2006 0.2006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90438689
-Hartree energ DENC = -2741.73134251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.61445438
PAW double counting = 4576251.37057408 -4575701.24904637
entropy T*S EENTRO = 0.02942530
eigenvalues EBANDS = -721.68813640
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 958.10919431 eV
energy without entropy = 958.07976901 energy(sigma->0) = 958.09938588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.2296740E+04 (-0.2031930E+04)
number of electron 136.0000004 magnetization 4.6250261
augmentation part -8.5552646 magnetization -2.2402715
Broyden mixing:
rms(total) = 0.75977E+02 rms(broyden)= 0.75977E+02
rms(prec ) = 0.76002E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6811
2.0864 2.0864 1.7390 1.6905 1.6905 1.2852 1.2852 1.0284 1.0284 1.0782
0.5491 0.7598 0.7598 0.7449 0.7449 0.7201 0.4575 0.4575 0.4694 0.4694
0.5199 0.5199 0.4895 0.4895 0.4329 0.4329 0.3728 0.3728 0.2947 0.2947
0.3661 0.3342 0.3342 0.2966 0.2966 0.2442 0.2442 0.0002 0.0557 0.2009
0.2009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90438689
-Hartree energ DENC = -2745.54465354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -236.34683023
PAW double counting = 4538621.87311181 -4538223.24223586
entropy T*S EENTRO = -0.03254822
eigenvalues EBANDS = -2868.33024692
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1338.63122838 eV
energy without entropy = -1338.59868016 energy(sigma->0) = -1338.62037897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.2304954E+04 (-0.6490534E+02)
number of electron 135.9999998 magnetization 4.6322879
augmentation part -8.1097425 magnetization -2.0279892
Broyden mixing:
rms(total) = 0.28859E+02 rms(broyden)= 0.28859E+02
rms(prec ) = 0.28885E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6651
2.0873 2.0873 1.7466 1.6919 1.6919 1.2852 1.2852 1.0292 1.0292 1.0773
0.5491 0.7600 0.7600 0.7444 0.7444 0.7209 0.4574 0.4574 0.4692 0.4692
0.5200 0.5200 0.4882 0.4882 0.4330 0.4330 0.3728 0.3728 0.3655 0.2947
0.2947 0.3342 0.3342 0.2966 0.2966 0.2442 0.2442 0.0007 0.0007 0.0557
0.2009 0.2009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90438689
-Hartree energ DENC = -2745.58195534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -236.31096401
PAW double counting = 4527784.32160224 -4527241.84627597
entropy T*S EENTRO = -0.00165763
eigenvalues EBANDS = -707.25022276
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 966.32270113 eV
energy without entropy = 966.32435876 energy(sigma->0) = 966.32325367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.5554437E+01 (-0.1742047E+02)
number of electron 135.9999995 magnetization 4.3704989
augmentation part -7.9013513 magnetization -3.8004062
Broyden mixing:
rms(total) = 0.21150E+02 rms(broyden)= 0.21150E+02
rms(prec ) = 0.21161E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6521
2.0867 2.0867 1.7940 1.6992 1.6992 1.2851 1.2851 1.0321 1.0321 1.0794
0.5491 0.7608 0.7608 0.7526 0.7526 0.7232 0.5204 0.5204 0.4573 0.4573
0.4692 0.4692 0.4822 0.4822 0.4314 0.4314 0.3763 0.3763 0.3665 0.2947
0.2947 0.3342 0.3342 0.2966 0.2966 0.2442 0.2442 0.0171 0.0053 0.0005
0.0557 0.2010 0.2010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90438689
-Hartree energ DENC = -2745.41735068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -236.08766788
PAW double counting = 4515567.31500963 -4515020.85435886
entropy T*S EENTRO = -0.01846016
eigenvalues EBANDS = -706.05220841
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 971.87713822 eV
energy without entropy = 971.89559838 energy(sigma->0) = 971.88329161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.2633490E+01 (-0.2272193E+02)
number of electron 135.9999992 magnetization 4.4052284
augmentation part -7.7184274 magnetization -3.7492379
Broyden mixing:
rms(total) = 0.24016E+02 rms(broyden)= 0.24016E+02
rms(prec ) = 0.24019E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6386
2.1108 2.1108 1.6952 1.6806 1.6806 1.2854 1.2854 1.0425 1.0425 0.5491
0.9786 0.7611 0.7611 0.7294 0.7294 0.7814 0.4578 0.4578 0.4686 0.4686
0.5122 0.5122 0.4729 0.4729 0.4490 0.4490 0.3751 0.3751 0.3491 0.3344
0.3344 0.2948 0.2948 0.2966 0.2966 0.2442 0.2442 0.1191 0.1191 0.0080
0.0005 0.0557 0.2069 0.2069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90438689
-Hartree energ DENC = -2742.72008004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -236.84679509
PAW double counting = 4296497.82693491 -4295942.82931098
entropy T*S EENTRO = -0.00452624
eigenvalues EBANDS = -713.90776867
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 974.51062848 eV
energy without entropy = 974.51515472 energy(sigma->0) = 974.51213723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.1094328E+02 (-0.3264510E+01)
number of electron 135.9999992 magnetization 14.3251696
augmentation part -7.7497385 magnetization 7.3646821
Broyden mixing:
rms(total) = 0.27656E+02 rms(broyden)= 0.27656E+02
rms(prec ) = 0.27661E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6089
2.5666 1.7392 1.9634 1.3579 1.3579 1.5152 0.6801 1.0340 1.0340 0.6465
0.6465 0.6237 0.6237 0.4127 0.4127 0.4481 0.4481 0.0985 0.5790 0.5790
0.5329 0.5329 0.4364 0.4364 0.2595 0.2595 0.0771 0.0771 0.0081 0.0005
0.0580 0.4285 0.4285 0.1677 0.3530 0.3530 0.2911 0.2911 0.3277 0.2698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90438689
-Hartree energ DENC = -2738.54637488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -237.94386699
PAW double counting = 4357902.90405232 -4357353.05176503
entropy T*S EENTRO = 0.02435741
eigenvalues EBANDS = -722.81122863
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 963.56734876 eV
energy without entropy = 963.54299135 energy(sigma->0) = 963.55922963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.8250468E+03 (-0.7760365E+03)
number of electron 136.0000015 magnetization 14.5201741
augmentation part -9.2179672 magnetization 13.8071687
Broyden mixing:
rms(total) = 0.57715E+03 rms(broyden)= 0.57715E+03
rms(prec ) = 0.57716E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5945
2.5902 1.7016 1.8867 1.3591 1.3591 1.6126 0.6838 1.0377 1.0377 0.6597
0.6597 0.6210 0.6210 0.4023 0.4023 0.5787 0.5787 0.4485 0.4485 0.5215
0.5215 0.4433 0.4433 0.1037 0.4288 0.4288 0.2614 0.2614 0.3525 0.3525
0.3426 0.2862 0.2862 0.2669 0.1675 0.0752 0.0752 0.0583 0.0081 0.0006
0.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90438689
-Hartree energ DENC = -2803.27310240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -107.52518884
PAW double counting = 4958855.11819413 -4958475.59835255
entropy T*S EENTRO = 0.01795679
eigenvalues EBANDS = -1443.21117849
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 138.52050323 eV
energy without entropy = 138.50254644 energy(sigma->0) = 138.51451763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.2722726E+04 (-0.9425733E+03)
number of electron 136.0000017 magnetization 14.4459904
augmentation part -9.5781202 magnetization 16.9798666
Broyden mixing:
rms(total) = 0.11539E+04 rms(broyden)= 0.11539E+04
rms(prec ) = 0.11539E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5801
2.5980 1.6725 1.8710 1.3587 1.3587 1.6321 0.6903 1.0389 1.0389 0.6608
0.6608 0.6212 0.6212 0.4021 0.4021 0.4488 0.4488 0.5763 0.5763 0.5221
0.5221 0.4430 0.4430 0.0951 0.4290 0.4290 0.2606 0.2606 0.3524 0.3524
0.3427 0.2864 0.2864 0.2667 0.1676 0.0751 0.0751 0.0582 0.0080 0.0058
0.0049 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90438689
-Hartree energ DENC = -2802.96870043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -104.89958569
PAW double counting = 5012748.71851753 -5012612.90209032
entropy T*S EENTRO = -0.01085566
eigenvalues EBANDS = -3925.13541697
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2584.20595696 eV
energy without entropy = -2584.19510130 energy(sigma->0) = -2584.20233841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.3703762E+04 (-0.3212417E+03)
number of electron 135.9999992 magnetization 18.3735957
augmentation part -7.6619392 magnetization 16.0220464
Broyden mixing:
rms(total) = 0.25191E+02 rms(broyden)= 0.25181E+02
rms(prec ) = 0.25212E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5759
2.6583 1.7942 1.8593 1.8593 1.3017 1.3017 1.0314 1.0314 0.5758 0.6320
0.6320 0.6333 0.6333 0.4018 0.4018 0.4557 0.4557 0.5792 0.5664 0.4991
0.4991 0.4828 0.4828 0.1414 0.1414 0.3958 0.3958 0.2707 0.2707 0.3527
0.3527 0.3450 0.2880 0.2880 0.2647 0.1597 0.1285 0.1285 0.0541 0.0080
0.0045 0.0045 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90438689
-Hartree energ DENC = -2806.12778426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -84.06631891
PAW double counting = 5011076.01263114 -5010530.61911566
entropy T*S EENTRO = 0.00695463
eigenvalues EBANDS = -648.64278583
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1119.55575570 eV
energy without entropy = 1119.54880107 energy(sigma->0) = 1119.55343749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2000605E+02 (-0.1085317E+02)
number of electron 135.9999991 magnetization 17.6946944
augmentation part -7.7967604 magnetization 16.3900953
Broyden mixing:
rms(total) = 0.27280E+02 rms(broyden)= 0.27279E+02
rms(prec ) = 0.27315E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5838
2.6550 1.5835 2.0009 2.0009 1.3526 1.3526 0.7925 0.9944 0.9944 0.6987
0.6987 0.7250 0.6045 0.6045 0.2507 0.2507 0.4342 0.4342 0.4520 0.4520
0.3152 0.3152 0.4797 0.4797 0.4799 0.4799 0.4811 0.3713 0.3713 0.1685
0.1685 0.3510 0.3510 0.3453 0.2937 0.2937 0.2649 0.1616 0.1120 0.0553
0.0046 0.0046 0.0080 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90438689
-Hartree energ DENC = -2765.36784951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -66.76189178
PAW double counting = 7030798.30112305 -7030252.14615246
entropy T*S EENTRO = 0.00186057
eigenvalues EBANDS = -687.45745971
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1139.56180475 eV
energy without entropy = 1139.55994417 energy(sigma->0) = 1139.56118456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.1202119E+02 (-0.1004164E+02)
number of electron 135.9999992 magnetization 14.3155860
augmentation part -7.7392299 magnetization 12.0990959
Broyden mixing:
rms(total) = 0.38683E+02 rms(broyden)= 0.38682E+02
rms(prec ) = 0.38713E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5533
2.5577 1.8289 1.8289 1.8100 1.0826 1.0826 0.8100 0.8100 0.5247 0.5247
0.6360 0.6360 0.4972 0.4972 0.5919 0.5053 0.5053 0.3451 0.3451 0.4580
0.4580 0.4424 0.4424 0.1681 0.1681 0.3992 0.3992 0.2847 0.2847 0.2764
0.2764 0.1843 0.1843 0.1644 0.0512 0.0512 0.0086 0.0046 0.0046 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90438689
-Hartree energ DENC = -2785.42843806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -71.10151408
PAW double counting = 6786899.82841732 -6786352.52671120
entropy T*S EENTRO = -0.00253842
eigenvalues EBANDS = -676.22077365
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1127.54061648 eV
energy without entropy = 1127.54315490 energy(sigma->0) = 1127.54146262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.2040957E+02 (-0.6847556E+01)
number of electron 135.9999993 magnetization 10.7690372
augmentation part -7.7814248 magnetization 8.9421457
Broyden mixing:
rms(total) = 0.28751E+02 rms(broyden)= 0.28751E+02
rms(prec ) = 0.28800E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5676
2.5525 1.8562 1.8562 1.7949 1.1619 1.1619 0.6124 0.6124 0.8408 0.8408
0.6151 0.6151 0.4329 0.4329 0.5802 0.5802 0.5183 0.5183 0.5161 0.5161
0.5187 0.1508 0.1508 0.4048 0.4048 0.4070 0.4070 0.2610 0.2610 0.3149
0.3149 0.2615 0.2615 0.1752 0.1752 0.1105 0.0589 0.0082 0.0045 0.0045
0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90438689
-Hartree energ DENC = -2754.03213043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -88.78007189
PAW double counting = 6111509.78307444 -6110961.60308052
entropy T*S EENTRO = -0.01568940
eigenvalues EBANDS = -711.21322634
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1107.13105044 eV
energy without entropy = 1107.14673985 energy(sigma->0) = 1107.13628024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.1021457E+03 (-0.8069873E+01)
number of electron 135.9999993 magnetization 8.5593381
augmentation part -7.7079242 magnetization 5.0560555
Broyden mixing:
rms(total) = 0.22595E+02 rms(broyden)= 0.22595E+02
rms(prec ) = 0.22648E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5684
2.6058 1.9932 1.9932 1.2529 1.2529 1.2255 0.8016 0.8016 0.8192 0.8192
0.6437 0.6437 0.4179 0.4179 0.6182 0.5537 0.5537 0.4792 0.4792 0.5257
0.5257 0.2190 0.2190 0.4289 0.4289 0.3831 0.3831 0.2234 0.2234 0.3213
0.3213 0.2914 0.2914 0.2150 0.1881 0.1881 0.0526 0.0526 0.0086 0.0044
0.0044 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90438689
-Hartree energ DENC = -2744.27950351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -187.29503887
PAW double counting = 6236691.23919338 -6236146.16630077
entropy T*S EENTRO = -0.01137439
eigenvalues EBANDS = -721.49384363
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1004.98530679 eV
energy without entropy = 1004.99668118 energy(sigma->0) = 1004.98909825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.3927252E+02 (-0.1104509E+02)
number of electron 135.9999993 magnetization 9.0587055
augmentation part -7.7649280 magnetization 5.2307185
Broyden mixing:
rms(total) = 0.24947E+02 rms(broyden)= 0.24947E+02
rms(prec ) = 0.24989E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5679
2.6324 2.0075 2.0075 1.2953 1.2953 1.1256 0.8180 0.8180 0.8292 0.8292
0.6720 0.6720 0.4655 0.4655 0.6236 0.6236 0.6633 0.5135 0.5135 0.4099
0.4099 0.2862 0.2862 0.4170 0.4170 0.3668 0.3668 0.3139 0.3139 0.3158
0.3158 0.2741 0.2741 0.1284 0.1284 0.1846 0.1846 0.0826 0.0573 0.0085
0.0045 0.0045 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90438689
-Hartree energ DENC = -2751.16015926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -230.64015830
PAW double counting = 6168526.40388332 -6167977.67711706
entropy T*S EENTRO = 0.00051158
eigenvalues EBANDS = -714.20634438
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 965.71279049 eV
energy without entropy = 965.71227891 energy(sigma->0) = 965.71261996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.1134114E+02 (-0.4758468E+01)
number of electron 135.9999993 magnetization 9.3997287
augmentation part -7.7975042 magnetization 5.1135423
Broyden mixing:
rms(total) = 0.22573E+02 rms(broyden)= 0.22573E+02
rms(prec ) = 0.22600E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5731
2.6637 2.0154 2.0154 1.4859 1.1073 1.1073 0.9306 0.9306 0.5791 0.5791
0.8154 0.7255 0.7255 0.7316 0.7316 0.6263 0.6263 0.3152 0.3152 0.3799
0.3799 0.4850 0.4850 0.1308 0.1308 0.0045 0.0045 0.0084 0.0005 0.0550
0.4172 0.4172 0.0971 0.3637 0.3637 0.1801 0.1801 0.2992 0.2992 0.2973
0.2973 0.3200 0.3200 0.2747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90438689
-Hartree energ DENC = -2759.91339869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -221.57042352
PAW double counting = 6075502.19134811 -6074954.42232181
entropy T*S EENTRO = -0.00692991
eigenvalues EBANDS = -702.21651714
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 977.05393163 eV
energy without entropy = 977.06086154 energy(sigma->0) = 977.05624160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.1455268E+02 (-0.2707673E+01)
number of electron 135.9999993 magnetization 9.4670371
augmentation part -7.8350315 magnetization 6.0787762
Broyden mixing:
rms(total) = 0.22568E+02 rms(broyden)= 0.22568E+02
rms(prec ) = 0.22592E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5541
2.3494 1.6449 1.6449 1.5613 1.5613 1.1063 0.9125 0.9125 0.5978 0.5978
0.7522 0.7522 0.5062 0.5062 0.5491 0.5491 0.5069 0.5069 0.4267 0.4267
0.3705 0.3705 0.3675 0.3675 0.3303 0.3303 0.2784 0.2784 0.2225 0.2225
0.1454 0.1454 0.0794 0.0794 0.1377 0.0487 0.0081 0.0046 0.0046 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90438689
-Hartree energ DENC = -2758.58413119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -206.95939697
PAW double counting = 6062072.23087913 -6061525.92974355
entropy T*S EENTRO = -0.00169736
eigenvalues EBANDS = -702.14147458
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 991.60661007 eV
energy without entropy = 991.60830742 energy(sigma->0) = 991.60717585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.2600438E+01 (-0.3361674E+01)
number of electron 135.9999991 magnetization 10.1049659
augmentation part -7.9470879 magnetization 8.3256765
Broyden mixing:
rms(total) = 0.28832E+02 rms(broyden)= 0.28832E+02
rms(prec ) = 0.28851E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5555
2.3429 1.6386 1.6386 1.6315 1.6315 1.4740 0.9132 0.9132 0.6733 0.6733
0.4824 0.4824 0.5706 0.5706 0.5258 0.5258 0.5450 0.5450 0.3440 0.3440
0.4036 0.4036 0.4136 0.4136 0.3842 0.3842 0.1561 0.1561 0.2825 0.2825
0.2621 0.2621 0.0868 0.0868 0.1333 0.1333 0.0487 0.0083 0.0046 0.0046
0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90438689
-Hartree energ DENC = -2765.45257774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -198.31191867
PAW double counting = 5513246.77878292 -5512707.10187202
entropy T*S EENTRO = 0.02625496
eigenvalues EBANDS = -694.72379606
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 994.20704798 eV
energy without entropy = 994.18079302 energy(sigma->0) = 994.19829632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.2000305E+02 (-0.2714879E+01)
number of electron 135.9999991 magnetization 10.5557946
augmentation part -7.8021396 magnetization 8.2300934
Broyden mixing:
rms(total) = 0.29808E+02 rms(broyden)= 0.29808E+02
rms(prec ) = 0.29828E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5637
2.3157 1.7362 1.7362 1.6671 1.6671 1.5098 0.7342 0.7342 0.8745 0.8745
0.5997 0.5997 0.6541 0.4551 0.4551 0.5626 0.5078 0.5078 0.4206 0.4206
0.4395 0.4395 0.4305 0.4305 0.3248 0.3248 0.3481 0.3481 0.2909 0.2909
0.1615 0.1615 0.1388 0.1388 0.0820 0.0820 0.1494 0.0452 0.0084 0.0046
0.0046 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90438689
-Hartree energ DENC = -2761.58499548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -187.42249690
PAW double counting = 5373932.74914657 -5373385.63654460
entropy T*S EENTRO = -0.01521736
eigenvalues EBANDS = -696.87196782
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1014.21009900 eV
energy without entropy = 1014.22531636 energy(sigma->0) = 1014.21517146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.1355554E+01 (-0.6432827E+00)
number of electron 135.9999991 magnetization 10.9720351
augmentation part -7.7962546 magnetization 8.8294813
Broyden mixing:
rms(total) = 0.29521E+02 rms(broyden)= 0.29521E+02
rms(prec ) = 0.29540E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5783
2.3291 1.8498 1.8498 1.6644 1.6644 1.5748 0.8041 0.8041 0.8439 0.8439
0.6995 0.6995 0.7356 0.7356 0.4222 0.4222 0.4819 0.4819 0.4211 0.4211
0.5181 0.4343 0.4343 0.4261 0.4261 0.3292 0.3292 0.3238 0.3238 0.3091
0.3091 0.1590 0.1590 0.1381 0.1381 0.0788 0.0788 0.1423 0.0422 0.0083
0.0045 0.0045 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90438689
-Hartree energ DENC = -2760.30999579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -183.06752840
PAW double counting = 5304706.89262641 -5304163.50394221
entropy T*S EENTRO = 0.00176730
eigenvalues EBANDS = -697.43944842
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1015.56565347 eV
energy without entropy = 1015.56388617 energy(sigma->0) = 1015.56506437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) : 0.7476324E+01 (-0.8547151E+00)
number of electron 135.9999991 magnetization 10.6302892
augmentation part -7.7999459 magnetization 8.6950309
Broyden mixing:
rms(total) = 0.27234E+02 rms(broyden)= 0.27234E+02
rms(prec ) = 0.27248E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5713
2.2505 1.6454 1.6454 1.5739 1.4403 1.4403 0.9030 0.9030 0.9541 0.9541
0.8094 0.8094 0.7505 0.7505 0.4466 0.4466 0.4344 0.4344 0.4208 0.4208
0.4779 0.4779 0.5039 0.4464 0.4464 0.4405 0.3275 0.3275 0.3262 0.3262
0.3102 0.3102 0.1659 0.1659 0.1437 0.1437 0.0759 0.0759 0.1502 0.0433
0.0083 0.0046 0.0046 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90438689
-Hartree energ DENC = -2762.22018320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -181.01883923
PAW double counting = 5275958.34132556 -5275411.07561186
entropy T*S EENTRO = 0.01152012
eigenvalues EBANDS = -693.98840820
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1023.04197776 eV
energy without entropy = 1023.03045765 energy(sigma->0) = 1023.03813772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.5608224E+02 (-0.9642517E+01)
number of electron 136.0000006 magnetization 12.0802912
augmentation part -8.7104070 magnetization 12.7997965
Broyden mixing:
rms(total) = 0.18239E+03 rms(broyden)= 0.18239E+03
rms(prec ) = 0.18240E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5129
2.1479 2.1479 1.8403 1.1271 1.0491 1.0491 0.9866 0.7756 0.7756 0.3932
0.3932 0.5401 0.5401 0.3661 0.3661 0.4134 0.4134 0.4810 0.4810 0.4029
0.4029 0.4259 0.4259 0.3731 0.3352 0.3352 0.3144 0.2506 0.2506 0.2084
0.1074 0.1074 0.1127 0.1127 0.0426 0.0081 0.0044 0.0044 0.0023 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90438689
-Hartree energ DENC = -2763.59504230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -188.67930399
PAW double counting = 5344471.46645954 -5343951.16088450
entropy T*S EENTRO = 0.01664047
eigenvalues EBANDS = -714.08030987
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 966.95973395 eV
energy without entropy = 966.94309347 energy(sigma->0) = 966.95418712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1561572E+04 (-0.6985037E+03)
number of electron 136.0000017 magnetization 12.1394777
augmentation part -9.6693871 magnetization 11.8195518
Broyden mixing:
rms(total) = 0.93161E+03 rms(broyden)= 0.93161E+03
rms(prec ) = 0.93162E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5023
2.1375 2.1375 1.8439 1.2071 1.0363 1.0363 0.9802 0.7785 0.7785 0.4360
0.4360 0.5450 0.5450 0.3592 0.3592 0.4212 0.4212 0.4632 0.4632 0.3863
0.3863 0.4088 0.4088 0.3366 0.3366 0.3697 0.3297 0.2544 0.2544 0.2083
0.1042 0.1042 0.1172 0.1172 0.0422 0.0139 0.0139 0.0082 0.0042 0.0042
0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90438689
-Hartree energ DENC = -2748.46761442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -144.50348451
PAW double counting = 5167433.88423709 -5167094.55637086
entropy T*S EENTRO = -0.02148522
eigenvalues EBANDS = -2153.93990744
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -594.61245079 eV
energy without entropy = -594.59096557 energy(sigma->0) = -594.60528905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.1669696E+04 (-0.2900693E+03)
number of electron 135.9999990 magnetization 12.0313714
augmentation part -7.7301916 magnetization 9.9258134
Broyden mixing:
rms(total) = 0.27136E+02 rms(broyden)= 0.27133E+02
rms(prec ) = 0.27153E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5077
2.1166 2.1166 1.8529 1.2461 1.0374 1.0374 0.6107 0.6107 0.9787 0.8015
0.8015 0.5818 0.5818 0.4264 0.4264 0.3324 0.3324 0.4966 0.4966 0.3969
0.3969 0.4238 0.4238 0.2412 0.2412 0.3495 0.3495 0.2714 0.2714 0.2824
0.1970 0.1327 0.1327 0.0935 0.0935 0.0453 0.0453 0.0081 0.0043 0.0043
0.0005 0.0324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90438689
-Hartree energ DENC = -2763.06508641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -143.07730429
PAW double counting = 5471628.52471971 -5471082.48019525
entropy T*S EENTRO = -0.02238910
eigenvalues EBANDS = -677.78829138
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1075.08362786 eV
energy without entropy = 1075.10601696 energy(sigma->0) = 1075.09109089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.2021723E+03 (-0.1263520E+02)
number of electron 135.9999991 magnetization 12.9905213
augmentation part -7.8565894 magnetization 10.6344190
Broyden mixing:
rms(total) = 0.29163E+02 rms(broyden)= 0.29162E+02
rms(prec ) = 0.29192E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5150
2.0379 2.0379 1.9306 1.4097 1.2364 0.6746 0.6746 0.8131 0.8131 0.8894
0.8894 0.5316 0.5316 0.5957 0.5957 0.2176 0.2176 0.3938 0.3938 0.4742
0.4742 0.3886 0.3886 0.4374 0.4374 0.3594 0.3594 0.2970 0.2970 0.3210
0.2716 0.1656 0.1656 0.1098 0.1098 0.0644 0.0644 0.0294 0.0294 0.0043
0.0043 0.0006 0.0081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90438689
-Hartree energ DENC = -2731.88405958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -144.95624728
PAW double counting = 5383290.10873385 -5382528.56103341
entropy T*S EENTRO = 0.00999971
eigenvalues EBANDS = -720.45359174
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1277.25597613 eV
energy without entropy = 1277.24597642 energy(sigma->0) = 1277.25264289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.2160736E+03 (-0.1159616E+02)
number of electron 135.9999990 magnetization 13.0718986
augmentation part -7.9082544 magnetization 13.6617133
Broyden mixing:
rms(total) = 0.33526E+02 rms(broyden)= 0.33526E+02
rms(prec ) = 0.33556E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5130
2.0610 2.0610 1.9379 1.4402 1.1248 0.7160 0.7160 0.8380 0.8380 0.9157
0.9157 0.6115 0.6115 0.5390 0.5390 0.2209 0.3954 0.3954 0.2381 0.2381
0.3779 0.3779 0.4634 0.4634 0.4385 0.4385 0.3682 0.3682 0.3118 0.3118
0.3211 0.2748 0.1684 0.1125 0.1125 0.0713 0.0713 0.0504 0.0504 0.0477
0.0081 0.0043 0.0043 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90438689
-Hartree energ DENC = -2731.62633004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -142.88821588
PAW double counting = 5137174.77942651 -5136637.65641644
entropy T*S EENTRO = -0.03055344
eigenvalues EBANDS = -714.38768221
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1061.18240307 eV
energy without entropy = 1061.21295651 energy(sigma->0) = 1061.19258755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.7037382E+01 (-0.3468816E+01)
number of electron 135.9999991 magnetization 8.0738278
augmentation part -7.8543559 magnetization 7.0614880
Broyden mixing:
rms(total) = 0.32019E+02 rms(broyden)= 0.32019E+02
rms(prec ) = 0.32040E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4898
2.0174 2.0174 1.4505 1.2676 1.2676 0.8939 0.8939 0.4768 0.4768 0.6200
0.6200 0.6491 0.5603 0.5603 0.3750 0.3750 0.5636 0.4400 0.4400 0.4424
0.4424 0.3313 0.3313 0.3608 0.2981 0.2680 0.2680 0.1798 0.1798 0.0928
0.1387 0.0758 0.0758 0.0677 0.0317 0.0232 0.0080 0.0043 0.0043 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90438689
-Hartree energ DENC = -2729.33231895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -140.78880236
PAW double counting = 5099887.62846945 -5099335.70661495
entropy T*S EENTRO = -0.00099934
eigenvalues EBANDS = -726.57212324
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1068.21978520 eV
energy without entropy = 1068.22078454 energy(sigma->0) = 1068.22011832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) :-0.9480434E+02 (-0.9851312E+01)
number of electron 135.9999991 magnetization 8.1253642
augmentation part -7.8452566 magnetization 4.7307424
Broyden mixing:
rms(total) = 0.47948E+02 rms(broyden)= 0.47948E+02
rms(prec ) = 0.47984E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4898
1.9784 1.9784 1.4605 1.2670 1.2670 0.8624 0.8624 0.5367 0.5367 0.6126
0.6126 0.6570 0.6570 0.4163 0.4163 0.5065 0.5065 0.4957 0.4957 0.4387
0.4387 0.3847 0.3847 0.3290 0.3290 0.2940 0.2940 0.0927 0.2461 0.1509
0.1509 0.1311 0.0726 0.0726 0.0809 0.0346 0.0122 0.0079 0.0041 0.0041
0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90438689
-Hartree energ DENC = -2692.42081322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -223.98912435
PAW double counting = 5542213.28411369 -5541662.20960527
entropy T*S EENTRO = -0.03398494
eigenvalues EBANDS = -774.20731355
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 973.41544694 eV
energy without entropy = 973.44943189 energy(sigma->0) = 973.42677526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.1802516E+02 (-0.6785142E+01)
number of electron 135.9999991 magnetization 8.3717896
augmentation part -7.8666497 magnetization 5.6538232
Broyden mixing:
rms(total) = 0.59290E+02 rms(broyden)= 0.59290E+02
rms(prec ) = 0.59327E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4767
1.9653 1.9653 1.4708 1.2426 1.2426 0.9519 0.7862 0.7862 0.6727 0.6727
0.4510 0.4510 0.3810 0.3810 0.5011 0.5011 0.5679 0.5070 0.5070 0.4083
0.4083 0.3956 0.3478 0.3478 0.3565 0.3565 0.1989 0.1989 0.2594 0.2594
0.1320 0.0577 0.0713 0.0713 0.0779 0.0249 0.0144 0.0144 0.0006 0.0080
0.0047 0.0047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90438689
-Hartree energ DENC = -2677.66235772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -199.78449043
PAW double counting = 5570841.69433797 -5570281.43100828
entropy T*S EENTRO = -0.01507728
eigenvalues EBANDS = -804.35296866
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 991.44061019 eV
energy without entropy = 991.45568747 energy(sigma->0) = 991.44563595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1464735E+02 (-0.1854101E+02)
number of electron 135.9999990 magnetization 8.4002540
augmentation part -7.8613454 magnetization 9.1823196
Broyden mixing:
rms(total) = 0.60183E+02 rms(broyden)= 0.60183E+02
rms(prec ) = 0.60229E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4731
2.0160 1.9022 1.5475 1.2344 1.2344 0.8052 0.8052 0.8891 0.4215 0.4215
0.5670 0.5670 0.2201 0.2201 0.5646 0.5646 0.5660 0.5660 0.5618 0.3537
0.3537 0.4615 0.3993 0.3993 0.3816 0.3816 0.3327 0.3327 0.2470 0.2470
0.1442 0.1442 0.0924 0.1260 0.0767 0.0767 0.0731 0.0234 0.0093 0.0080
0.0032 0.0032 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90438689
-Hartree energ DENC = -2682.62323467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -203.67076289
PAW double counting = 5595865.51618050 -5595333.39579302
entropy T*S EENTRO = -0.01195232
eigenvalues EBANDS = -782.01335087
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 976.79326132 eV
energy without entropy = 976.80521364 energy(sigma->0) = 976.79724543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.1678134E+02 (-0.1362040E+01)
number of electron 135.9999991 magnetization 8.1168032
augmentation part -7.8717791 magnetization 5.8853765
Broyden mixing:
rms(total) = 0.58655E+02 rms(broyden)= 0.58655E+02
rms(prec ) = 0.58693E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4748
1.9585 1.9585 1.5600 1.2885 1.1640 0.8565 0.8565 0.9104 0.4852 0.4852
0.6447 0.6447 0.5660 0.5660 0.6181 0.4303 0.4303 0.5398 0.5398 0.2027
0.1465 0.1465 0.4578 0.3846 0.3846 0.3712 0.3712 0.3230 0.3230 0.2519
0.2519 0.1462 0.1462 0.1414 0.0852 0.0852 0.0625 0.0407 0.0407 0.0045
0.0045 0.0082 0.0082 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90438689
-Hartree energ DENC = -2681.99763304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -202.23163943
PAW double counting = 5595318.02239134 -5594766.18422054
entropy T*S EENTRO = -0.02636908
eigenvalues EBANDS = -787.00010184
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 993.57460199 eV
energy without entropy = 993.60097107 energy(sigma->0) = 993.58339169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.1368945E+02 (-0.5991480E+01)
number of electron 135.9999991 magnetization 6.9092051
augmentation part -7.8389981 magnetization 4.5982118
Broyden mixing:
rms(total) = 0.61843E+02 rms(broyden)= 0.61843E+02
rms(prec ) = 0.61874E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4624
2.0241 2.0241 1.3237 1.3237 1.0862 1.0862 0.7985 0.7985 0.8058 0.5017
0.5017 0.3436 0.5784 0.5201 0.5201 0.4193 0.4193 0.4026 0.4026 0.3439
0.3439 0.3448 0.2925 0.2925 0.1524 0.1524 0.0921 0.0921 0.1025 0.1025
0.0797 0.0797 0.0396 0.0396 0.0370 0.0083 0.0083 0.0119 0.0001 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90438689
-Hartree energ DENC = -2683.92853555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -207.12528817
PAW double counting = 5541911.51109041 -5541352.64488871
entropy T*S EENTRO = 0.00673239
eigenvalues EBANDS = -800.92613481
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 979.88515013 eV
energy without entropy = 979.87841774 energy(sigma->0) = 979.88290600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.1977634E+02 (-0.3029658E+02)
number of electron 135.9999991 magnetization 6.8574988
augmentation part -7.7259609 magnetization 6.5477879
Broyden mixing:
rms(total) = 0.42400E+02 rms(broyden)= 0.42400E+02
rms(prec ) = 0.42447E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4718
1.9698 1.9698 1.2983 1.2983 1.0629 1.0629 0.9711 0.9711 0.4632 0.5402
0.5402 0.6751 0.5958 0.5958 0.5199 0.5199 0.4281 0.4281 0.3971 0.3971
0.2981 0.2981 0.3137 0.3137 0.2971 0.1973 0.1973 0.0774 0.0774 0.1170
0.1170 0.0836 0.0836 0.0459 0.0459 0.0547 0.0047 0.0047 0.0005 0.0038
0.0080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90438689
-Hartree energ DENC = -2714.70926053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -247.24279112
PAW double counting = 6136989.69297420 -6136441.66617856
entropy T*S EENTRO = 0.00956637
eigenvalues EBANDS = -738.96767375
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 960.10881119 eV
energy without entropy = 960.09924482 energy(sigma->0) = 960.10562240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.1128548E+02 (-0.6115845E+01)
number of electron 135.9999994 magnetization 6.8489272
augmentation part -7.8374240 magnetization 5.4535276
Broyden mixing:
rms(total) = 0.23416E+02 rms(broyden)= 0.23416E+02
rms(prec ) = 0.23442E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4812
1.9830 1.9830 1.3717 1.3717 1.0718 1.0718 1.0919 1.0919 0.4647 0.5316
0.5316 0.7956 0.5298 0.5298 0.4396 0.4396 0.5331 0.5331 0.4519 0.4063
0.4063 0.3282 0.3282 0.2596 0.2596 0.2958 0.2034 0.2034 0.0790 0.0790
0.1081 0.1081 0.0812 0.0812 0.0461 0.0461 0.0529 0.0048 0.0048 0.0005
0.0035 0.0080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90438689
-Hartree energ DENC = -2743.56414382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.68336059
PAW double counting = 6281731.19031685 -6281179.84560397
entropy T*S EENTRO = -0.01378950
eigenvalues EBANDS = -720.25225788
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 948.82333567 eV
energy without entropy = 948.83712517 energy(sigma->0) = 948.82793217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.4630857E+01 (-0.3271093E+01)
number of electron 135.9999994 magnetization 6.6944907
augmentation part -7.8943211 magnetization 3.9407054
Broyden mixing:
rms(total) = 0.18216E+02 rms(broyden)= 0.18216E+02
rms(prec ) = 0.18242E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4907
1.8830 1.8830 1.8334 1.5511 1.2569 1.0165 1.0165 0.4736 0.5187 0.5187
0.8207 0.7436 0.5835 0.5835 0.5899 0.4757 0.4757 0.5154 0.5154 0.4535
0.3914 0.3914 0.3399 0.3399 0.2664 0.2664 0.2939 0.2004 0.2004 0.0801
0.0801 0.1020 0.1020 0.0863 0.0863 0.0461 0.0461 0.0525 0.0053 0.0053
0.0005 0.0029 0.0080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90438689
-Hartree energ DENC = -2748.89526126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.69817968
PAW double counting = 6483097.45281437 -6482546.38766796
entropy T*S EENTRO = 0.01643441
eigenvalues EBANDS = -715.02612170
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 953.45419276 eV
energy without entropy = 953.43775835 energy(sigma->0) = 953.44871462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.9203421E+01 (-0.3053674E+01)
number of electron 135.9999994 magnetization 6.6627715
augmentation part -7.9119640 magnetization 3.3743306
Broyden mixing:
rms(total) = 0.18965E+02 rms(broyden)= 0.18965E+02
rms(prec ) = 0.19004E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4876
2.1687 1.6486 1.6486 1.6145 1.3308 0.9737 0.9737 0.5204 0.8185 0.7598
0.4130 0.4130 0.5956 0.5956 0.5028 0.5028 0.5440 0.5440 0.5288 0.5288
0.4493 0.4493 0.4361 0.3360 0.2777 0.2777 0.2310 0.2310 0.2272 0.0830
0.0830 0.1445 0.1445 0.0907 0.0907 0.0984 0.0582 0.0501 0.0501 0.0042
0.0042 0.0081 0.0003 0.0037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90438689
-Hartree energ DENC = -2736.61601384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.29617573
PAW double counting = 6256339.91537674 -6255789.16637633
entropy T*S EENTRO = -0.00402728
eigenvalues EBANDS = -736.57418643
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 944.25077172 eV
energy without entropy = 944.25479900 energy(sigma->0) = 944.25211414
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----------------------------------------- Iteration 1( 80) ---------------------------------------
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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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