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 18:17:16
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 0.963486710 0.765256810
0.123611720 0.711490110 0.540428060
0.962351470 0.502605560 0.684872060
0.193127680 0.884477120 0.687908340
0.010626850 0.255729620 0.536427350
0.960052950 0.025777500 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 0.849025100
0.031787420 0.422616000 0.395860390
0.783632480 0.794886620 0.112412780
0.787969120 0.251522800 0.608103850
0.460177190 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 0.96348671 0.76525681
0.12361172 0.71149011 0.54042806
0.96235147 0.50260556 0.68487206
0.19312768 0.88447712 0.68790834
0.01062685 0.25572962 0.53642735
0.96005295 0.02577750 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 0.84902510
0.03178742 0.42261600 0.39586039
0.78363248 0.79488662 0.11241278
0.78796912 0.25152280 0.60810385
0.46017719 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 18.94513553 8.29328702
0.94724897 13.99010118 5.85675940
7.37459555 9.88278339 7.42213658
1.47995672 17.39156206 7.45504154
0.08143461 5.02843709 5.81340266
7.35698176 0.50686556 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 9.20110576
0.24359018 8.30994067 4.29004197
6.00505406 15.62993510 1.21824652
6.03828616 4.94571797 6.59017953
3.52638382 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 = 332.90443388
-Hartree energ DENC = -2354.86713598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.12217530
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00171453
eigenvalues EBANDS = -206.96633610
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1821.20346227 eV
energy without entropy = 1821.20517680 energy(sigma->0) = 1821.20403378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.7866740E+03 (-0.7614443E+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 = 332.90443388
-Hartree energ DENC = -2354.86713598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.12217530
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01225699
eigenvalues EBANDS = -993.62975199
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1034.52950391 eV
energy without entropy = 1034.54176091 energy(sigma->0) = 1034.53358958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) :-0.2406579E+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 = 332.90443388
-Hartree energ DENC = -2354.86713598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.12217530
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00126558
eigenvalues EBANDS = -1234.30112999
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 793.87164849 eV
energy without entropy = 793.87038291 energy(sigma->0) = 793.87122663
--------------------------------------------------------------------------------------------------------
----------------------------------------- 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 = 332.90443388
-Hartree energ DENC = -2354.86713598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.12217530
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.02191128
eigenvalues EBANDS = -1277.46010643
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 750.73331775 eV
energy without entropy = 750.71140647 energy(sigma->0) = 750.72601399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.8446913E+01 (-0.8334636E+01)
number of electron 135.9999991 magnetization 0.0442786
augmentation part -8.3944972 magnetization 0.3806333
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 = 332.90443388
-Hartree energ DENC = -2354.86713598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.12217530
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.01603176
eigenvalues EBANDS = -1285.90113994
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 742.28640472 eV
energy without entropy = 742.27037296 energy(sigma->0) = 742.28106080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.1719317E+03 (-0.4942286E+02)
number of electron 135.9999991 magnetization 0.1553709
augmentation part -7.5915740 magnetization -0.7898439
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 = 332.90443388
-Hartree energ DENC = -2676.53230256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.89630420
PAW double counting = 10357816.50688434-10357263.19215892
entropy T*S EENTRO = -0.02565021
eigenvalues EBANDS = -795.63463528
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 914.21805475 eV
energy without entropy = 914.24370496 energy(sigma->0) = 914.22660482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.5094916E+01 (-0.1364777E+02)
number of electron 135.9999995 magnetization 0.2736450
augmentation part -7.6601059 magnetization -0.7921743
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 = 332.90443388
-Hartree energ DENC = -2671.76662748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.84371290
PAW double counting = 7099625.93164304 -7099073.46196729
entropy T*S EENTRO = 0.02350375
eigenvalues EBANDS = -806.75192241
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 909.12313830 eV
energy without entropy = 909.09963454 energy(sigma->0) = 909.11530371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.1120850E+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 = 332.90443388
-Hartree energ DENC = -2732.25593689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.87955661
PAW double counting = 8926443.31255198 -8925891.66727576
entropy T*S EENTRO = -0.04277385
eigenvalues EBANDS = -759.54458869
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 897.91464176 eV
energy without entropy = 897.95741561 energy(sigma->0) = 897.92889971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) : 0.2302344E+02 (-0.5249542E+01)
number of electron 135.9999990 magnetization 0.3052186
augmentation part -7.8486800 magnetization -0.1340795
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 = 332.90443388
-Hartree energ DENC = -2706.24221634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.35410137
PAW double counting = 8086784.15604317 -8086232.28695121
entropy T*S EENTRO = 0.01307009
eigenvalues EBANDS = -762.33998619
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 920.93807974 eV
energy without entropy = 920.92500964 energy(sigma->0) = 920.93372304
--------------------------------------------------------------------------------------------------------
----------------------------------------- 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 = 332.90443388
-Hartree energ DENC = -2703.69859169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.50860619
PAW double counting = 8146389.76611074 -8145837.83079480
entropy T*S EENTRO = 0.00807505
eigenvalues EBANDS = -766.17903516
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 919.54937953 eV
energy without entropy = 919.54130448 energy(sigma->0) = 919.54668785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.3581953E+01 (-0.3099991E+01)
number of electron 135.9999993 magnetization 0.3393052
augmentation part -7.8623232 magnetization -0.5592983
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 = 332.90443388
-Hartree energ DENC = -2694.16731984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.45538701
PAW double counting = 6300948.95183193 -6300396.99715457
entropy T*S EENTRO = -0.01609994
eigenvalues EBANDS = -772.17675921
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 923.13133294 eV
energy without entropy = 923.14743289 energy(sigma->0) = 923.13669959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.2028216E+00 (-0.1482088E+01)
number of electron 135.9999993 magnetization 0.3173694
augmentation part -7.8742314 magnetization -1.0435774
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 = 332.90443388
-Hartree energ DENC = -2689.99838880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.43304761
PAW double counting = 5943292.51420502 -5942740.50320434
entropy T*S EENTRO = 0.02917687
eigenvalues EBANDS = -776.26680818
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 923.33415453 eV
energy without entropy = 923.30497766 energy(sigma->0) = 923.32442891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.3070139E+01 (-0.1150762E+01)
number of electron 135.9999993 magnetization 0.3077755
augmentation part -7.8745521 magnetization -0.0554256
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 = 332.90443388
-Hartree energ DENC = -2688.81737087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.47044155
PAW double counting = 5892685.58746610 -5892133.55973889
entropy T*S EENTRO = -0.05182750
eigenvalues EBANDS = -780.41629289
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 920.26401597 eV
energy without entropy = 920.31584347 energy(sigma->0) = 920.28129180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) : 0.6296220E+00 (-0.1065828E+00)
number of electron 135.9999993 magnetization 0.2247454
augmentation part -7.8781797 magnetization -0.0885070
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 = 332.90443388
-Hartree energ DENC = -2688.67941675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.46085988
PAW double counting = 5897072.77020187 -5896520.74408299
entropy T*S EENTRO = -0.03653402
eigenvalues EBANDS = -779.94789182
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 920.89363798 eV
energy without entropy = 920.93017200 energy(sigma->0) = 920.90581599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.4513729E+01 (-0.1086356E+01)
number of electron 135.9999992 magnetization 0.0718108
augmentation part -7.8720378 magnetization 0.0200184
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 = 332.90443388
-Hartree energ DENC = -2691.63567027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.23560939
PAW double counting = 5731183.65042551 -5730631.70361198
entropy T*S EENTRO = 0.01003005
eigenvalues EBANDS = -781.69787627
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 916.37990922 eV
energy without entropy = 916.36987918 energy(sigma->0) = 916.37656587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.8177673E+00 (-0.8147719E+00)
number of electron 135.9999992 magnetization -0.2310595
augmentation part -7.8923281 magnetization 0.1542625
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 = 332.90443388
-Hartree energ DENC = -2697.26891529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.71577789
PAW double counting = 5293808.51293696 -5293256.69416032
entropy T*S EENTRO = -0.03846430
eigenvalues EBANDS = -777.22569879
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 915.56214193 eV
energy without entropy = 915.60060624 energy(sigma->0) = 915.57496337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2505351E+01 (-0.3884144E+01)
number of electron 135.9999993 magnetization -0.6679514
augmentation part -7.8149227 magnetization 1.5430684
Broyden mixing:
rms(total) = 0.42050E+02 rms(broyden)= 0.42050E+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 = 332.90443388
-Hartree energ DENC = -2701.90309518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.77652435
PAW double counting = 4275674.61501122 -4275123.04066177
entropy T*S EENTRO = -0.00057766
eigenvalues EBANDS = -770.81888086
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 918.06749298 eV
energy without entropy = 918.06807064 energy(sigma->0) = 918.06768554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) : 0.7676931E+01 (-0.3726583E+01)
number of electron 135.9999994 magnetization -0.8429065
augmentation part -7.8559532 magnetization 1.7598311
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= 0.5712
1.4531 1.4531 0.8709 0.6138 0.6138 0.4405 0.4405 0.4449 0.2787 0.2787
0.2014 0.2014 0.1341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2707.18950836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.87125631
PAW double counting = 4106218.01348775 -4105666.52147049
entropy T*S EENTRO = 0.04624944
eigenvalues EBANDS = -760.72529959
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 925.74442402 eV
energy without entropy = 925.69817458 energy(sigma->0) = 925.72900754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.2357280E+01 (-0.4823948E+00)
number of electron 135.9999994 magnetization -1.0839412
augmentation part -7.8661746 magnetization 1.6258569
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 = 332.90443388
-Hartree energ DENC = -2707.97253121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.60327275
PAW double counting = 4030228.84865070 -4029677.38996936
entropy T*S EENTRO = 0.00888263
eigenvalues EBANDS = -759.78227795
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 928.10170364 eV
energy without entropy = 928.09282101 energy(sigma->0) = 928.09874277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.9012676E+01 (-0.9546683E+00)
number of electron 135.9999992 magnetization -1.6500278
augmentation part -7.7969825 magnetization 1.8145087
Broyden mixing:
rms(total) = 0.46190E+02 rms(broyden)= 0.46190E+02
rms(prec ) = 0.46200E+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 0.4790 0.4790
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 = 332.90443388
-Hartree energ DENC = -2713.70945213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.22074096
PAW double counting = 3899126.41884747 -3898575.09581157
entropy T*S EENTRO = -0.01819310
eigenvalues EBANDS = -751.25249164
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 937.11437963 eV
energy without entropy = 937.13257273 energy(sigma->0) = 937.12044400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) : 0.1066081E+02 (-0.1973268E+01)
number of electron 135.9999992 magnetization -1.8110798
augmentation part -7.7687673 magnetization 1.6375241
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
1.4909 1.4909 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 = 332.90443388
-Hartree energ DENC = -2722.35246018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.24874982
PAW double counting = 3657782.54775609 -3657232.91451978
entropy T*S EENTRO = -0.00055352
eigenvalues EBANDS = -743.24850868
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 947.77518569 eV
energy without entropy = 947.77573921 energy(sigma->0) = 947.77537019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.4672815E+01 (-0.1667843E+00)
number of electron 135.9999992 magnetization -1.7750213
augmentation part -7.7783850 magnetization 1.5028893
Broyden mixing:
rms(total) = 0.48765E+02 rms(broyden)= 0.48765E+02
rms(prec ) = 0.48778E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5809
1.4835 1.4835 0.8993 0.9057 0.9057 0.5280 0.4414 0.4414 0.4944 0.4944
0.4224 0.2773 0.2773 0.2343 0.2343 0.1765 0.1765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2723.05145976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.27470567
PAW double counting = 3631329.61548479 -3630778.86361680
entropy T*S EENTRO = -0.01418325
eigenvalues EBANDS = -742.95574032
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 952.44800057 eV
energy without entropy = 952.46218382 energy(sigma->0) = 952.45272832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.1474345E+00 (-0.2450446E-01)
number of electron 135.9999992 magnetization -1.9908399
augmentation part -7.7796172 magnetization 1.2829975
Broyden mixing:
rms(total) = 0.47970E+02 rms(broyden)= 0.47970E+02
rms(prec ) = 0.47983E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5813
1.4931 1.4931 0.9239 0.8957 0.8957 0.5350 0.4376 0.4376 0.4877 0.4877
0.3134 0.3134 0.4248 0.2913 0.2913 0.2549 0.2434 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2723.45615462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.32154124
PAW double counting = 3662152.75180792 -3661602.04835236
entropy T*S EENTRO = -0.01458674
eigenvalues EBANDS = -742.30795942
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 952.59543511 eV
energy without entropy = 952.61002185 energy(sigma->0) = 952.60029736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.4536824E+01 (-0.3488179E-01)
number of electron 135.9999992 magnetization -1.6950833
augmentation part -7.7799848 magnetization 1.3895625
Broyden mixing:
rms(total) = 0.49711E+02 rms(broyden)= 0.49711E+02
rms(prec ) = 0.49726E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6168
1.5546 1.5546 0.8158 0.8158 0.9143 0.9143 0.5647 0.4616 0.4616 0.5127
0.5127 0.3883 0.3883 0.3739 0.3739 0.2443 0.2443 0.3119 0.3119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2725.16275319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.27541424
PAW double counting = 3542286.07610381 -3541735.11745767
entropy T*S EENTRO = -0.01842087
eigenvalues EBANDS = -741.36202060
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 957.13225881 eV
energy without entropy = 957.15067969 energy(sigma->0) = 957.13839910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.5701317E+01 (-0.1137681E+00)
number of electron 135.9999992 magnetization -0.9245426
augmentation part -7.7869310 magnetization 2.4415787
Broyden mixing:
rms(total) = 0.48940E+02 rms(broyden)= 0.48940E+02
rms(prec ) = 0.48957E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6567
1.6722 1.6722 1.1303 1.1303 0.5515 0.8595 0.8595 0.5867 0.5867 0.4501
0.4501 0.5175 0.5175 0.4238 0.2441 0.2441 0.2907 0.2907 0.3285 0.3285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2721.04180775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.03239187
PAW double counting = 3674078.05683663 -3673527.50777801
entropy T*S EENTRO = -0.00601534
eigenvalues EBANDS = -745.03012298
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 951.43094228 eV
energy without entropy = 951.43695761 energy(sigma->0) = 951.43294739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.9239881E+01 (-0.5157019E+00)
number of electron 135.9999992 magnetization -0.3057125
augmentation part -7.7923766 magnetization 3.4803963
Broyden mixing:
rms(total) = 0.42319E+02 rms(broyden)= 0.42319E+02
rms(prec ) = 0.42329E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6862
1.8338 1.8338 1.2704 1.2704 0.5496 0.8415 0.8415 0.7137 0.7137 0.4490
0.4490 0.5522 0.5522 0.4665 0.3618 0.2442 0.2442 0.3000 0.3000 0.3114
0.3114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2719.02960122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.67208695
PAW double counting = 4152057.35419678 -4151506.49505903
entropy T*S EENTRO = -0.02389810
eigenvalues EBANDS = -743.93471189
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 942.19106116 eV
energy without entropy = 942.21495926 energy(sigma->0) = 942.19902719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.7968603E+01 (-0.2851171E+01)
number of electron 135.9999994 magnetization 0.0476060
augmentation part -7.8802669 magnetization 2.5663930
Broyden mixing:
rms(total) = 0.34160E+02 rms(broyden)= 0.34160E+02
rms(prec ) = 0.34167E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6727
1.8987 1.8987 1.3027 1.3027 0.5492 0.8346 0.8346 0.7781 0.7781 0.4483
0.4483 0.4872 0.4872 0.4929 0.3118 0.3118 0.3104 0.3104 0.2461 0.2461
0.2721 0.2494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2724.20555144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.33938121
PAW double counting = 4436322.84785247 -4435771.53647712
entropy T*S EENTRO = 0.00438884
eigenvalues EBANDS = -739.54059480
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 934.22245832 eV
energy without entropy = 934.21806948 energy(sigma->0) = 934.22099538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3632294E+01 (-0.1651257E+01)
number of electron 135.9999994 magnetization 0.2932971
augmentation part -7.8969005 magnetization 1.1188307
Broyden mixing:
rms(total) = 0.32101E+02 rms(broyden)= 0.32101E+02
rms(prec ) = 0.32110E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6622
1.9805 1.9805 1.3455 1.3455 0.8355 0.8355 0.5490 0.7928 0.7928 0.4487
0.4487 0.4797 0.4797 0.5159 0.3120 0.3120 0.3098 0.3098 0.2488 0.2488
0.2520 0.2520 0.1559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2723.67998208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.07204011
PAW double counting = 4594592.13480514 -4594040.67891221
entropy T*S EENTRO = -0.00596508
eigenvalues EBANDS = -742.09996333
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 930.59016391 eV
energy without entropy = 930.59612899 energy(sigma->0) = 930.59215227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1289170E+01 (-0.5783639E+00)
number of electron 135.9999993 magnetization 0.2813348
augmentation part -7.9005275 magnetization -0.0279123
Broyden mixing:
rms(total) = 0.31642E+02 rms(broyden)= 0.31642E+02
rms(prec ) = 0.31649E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6356
1.9797 1.9797 1.3449 1.3449 0.8327 0.8327 0.5490 0.7968 0.7968 0.4487
0.4487 0.4785 0.4785 0.5145 0.3114 0.3114 0.3117 0.3117 0.2461 0.2461
0.2643 0.2643 0.0805 0.0805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2723.32595552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.51461907
PAW double counting = 4703639.82829978 -4703088.33141088
entropy T*S EENTRO = 0.00739979
eigenvalues EBANDS = -743.35494200
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 929.30099368 eV
energy without entropy = 929.29359388 energy(sigma->0) = 929.29852708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.2364322E+00 (-0.2655928E-01)
number of electron 135.9999993 magnetization 0.3092835
augmentation part -7.9036010 magnetization -0.0313372
Broyden mixing:
rms(total) = 0.31566E+02 rms(broyden)= 0.31566E+02
rms(prec ) = 0.31572E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6427
2.0164 2.0164 1.3648 1.3648 0.8415 0.8415 0.5494 0.7704 0.7704 0.3053
0.4495 0.4495 0.4762 0.4762 0.5154 0.3299 0.3299 0.2442 0.2442 0.2884
0.2884 0.3058 0.3058 0.2611 0.2611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2723.16135178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.40249344
PAW double counting = 4699695.71367600 -4699144.21648157
entropy T*S EENTRO = 0.00970945
eigenvalues EBANDS = -743.39785435
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 929.53742587 eV
energy without entropy = 929.52771642 energy(sigma->0) = 929.53418939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.8794675E+00 (-0.8147315E-01)
number of electron 135.9999993 magnetization 0.6640672
augmentation part -7.9080731 magnetization 0.3146914
Broyden mixing:
rms(total) = 0.31579E+02 rms(broyden)= 0.31579E+02
rms(prec ) = 0.31584E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6292
2.0168 2.0168 1.3623 1.3623 0.8391 0.8391 0.5489 0.7641 0.7641 0.4496
0.4496 0.4914 0.4914 0.5080 0.2783 0.2783 0.3440 0.3440 0.2911 0.2911
0.2442 0.2442 0.3044 0.3044 0.2654 0.2654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2722.68447107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.07571471
PAW double counting = 4798434.39186489 -4797882.86550061
entropy T*S EENTRO = -0.01695795
eigenvalues EBANDS = -743.32454876
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 930.41689337 eV
energy without entropy = 930.43385132 energy(sigma->0) = 930.42254602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) : 0.9394209E-01 (-0.8162479E+00)
number of electron 135.9999993 magnetization 1.0983607
augmentation part -7.9132654 magnetization -0.0701004
Broyden mixing:
rms(total) = 0.30861E+02 rms(broyden)= 0.30861E+02
rms(prec ) = 0.30866E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6482
1.9898 1.9898 1.3415 1.3415 0.5480 0.6994 0.6994 0.8362 0.8362 0.7369
0.7369 0.4515 0.4515 0.4522 0.4522 0.5128 0.4071 0.4071 0.3272 0.2441
0.2441 0.2958 0.2958 0.3136 0.3136 0.2888 0.2888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2722.83088011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.44980944
PAW double counting = 4888620.22303879 -4888068.69106074
entropy T*S EENTRO = -0.01275227
eigenvalues EBANDS = -743.71992235
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 930.51083546 eV
energy without entropy = 930.52358773 energy(sigma->0) = 930.51508622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.3371770E+01 (-0.1162954E+01)
number of electron 135.9999994 magnetization 1.6586821
augmentation part -7.9181090 magnetization -0.0189504
Broyden mixing:
rms(total) = 0.30403E+02 rms(broyden)= 0.30403E+02
rms(prec ) = 0.30409E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6590
1.9556 1.9556 1.3146 1.3146 0.9462 0.9462 0.8522 0.8522 0.5478 0.7734
0.7734 0.5138 0.5138 0.4484 0.4484 0.4272 0.4272 0.4616 0.3738 0.3738
0.2954 0.2954 0.2442 0.2442 0.3005 0.3005 0.2765 0.2765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2723.65139310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.54013340
PAW double counting = 5002883.83098300 -5002332.29519111
entropy T*S EENTRO = 0.00527233
eigenvalues EBANDS = -742.45915340
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 933.88260591 eV
energy without entropy = 933.87733358 energy(sigma->0) = 933.88084847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2401042E+01 (-0.1376511E+01)
number of electron 135.9999994 magnetization 1.7563412
augmentation part -7.9233472 magnetization -0.9249648
Broyden mixing:
rms(total) = 0.29120E+02 rms(broyden)= 0.29120E+02
rms(prec ) = 0.29129E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6466
1.9419 1.9419 1.3011 1.3011 1.0224 1.0224 0.8486 0.8486 0.5478 0.7853
0.7853 0.5130 0.5130 0.4491 0.4491 0.4212 0.4212 0.4735 0.3525 0.3525
0.2741 0.2741 0.2998 0.2998 0.2922 0.2922 0.2441 0.2441 0.2407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2728.52091363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.92842348
PAW double counting = 5026874.82479414 -5026323.32672146
entropy T*S EENTRO = 0.03101615
eigenvalues EBANDS = -737.78832552
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 936.28364777 eV
energy without entropy = 936.25263162 energy(sigma->0) = 936.27330905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.2290578E+00 (-0.3815581E+00)
number of electron 135.9999994 magnetization 1.7665157
augmentation part -7.9251863 magnetization -0.8660319
Broyden mixing:
rms(total) = 0.28233E+02 rms(broyden)= 0.28233E+02
rms(prec ) = 0.28241E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6375
1.9414 1.9414 1.2946 1.2946 1.0619 1.0619 0.8484 0.8484 0.5477 0.7825
0.7825 0.5113 0.5113 0.4496 0.4496 0.3948 0.3948 0.4636 0.2949 0.2949
0.3592 0.3592 0.2956 0.2956 0.2442 0.2442 0.3073 0.3073 0.2716 0.2716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2729.35882313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.40879284
PAW double counting = 4862837.15036647 -4862285.69957338
entropy T*S EENTRO = 0.03314509
eigenvalues EBANDS = -736.65395385
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 936.05458993 eV
energy without entropy = 936.02144484 energy(sigma->0) = 936.04354157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.1675253E+00 (-0.3885138E-01)
number of electron 135.9999994 magnetization 1.8333662
augmentation part -7.9216802 magnetization -0.8038699
Broyden mixing:
rms(total) = 0.28056E+02 rms(broyden)= 0.28056E+02
rms(prec ) = 0.28064E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6296
1.9443 1.9443 1.3006 1.3006 1.0544 1.0544 0.8624 0.8624 0.5478 0.7749
0.7749 0.4327 0.4327 0.4493 0.4493 0.5033 0.5033 0.4465 0.3701 0.3701
0.2442 0.2442 0.2958 0.2958 0.3197 0.3197 0.3164 0.3164 0.2802 0.2802
0.2265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2729.18983412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.50716635
PAW double counting = 4839014.07974973 -4838462.63223006
entropy T*S EENTRO = 0.03232839
eigenvalues EBANDS = -736.88800449
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 935.88706468 eV
energy without entropy = 935.85473629 energy(sigma->0) = 935.87628855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.6870382E+00 (-0.1089356E-01)
number of electron 135.9999994 magnetization 1.8600140
augmentation part -7.9250865 magnetization -0.8037812
Broyden mixing:
rms(total) = 0.27921E+02 rms(broyden)= 0.27921E+02
rms(prec ) = 0.27929E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6339
1.9425 1.9425 1.3141 1.3141 1.0537 1.0537 0.8648 0.8648 0.6020 0.5471
0.7935 0.7935 0.4644 0.4644 0.4495 0.4495 0.4750 0.4750 0.3994 0.3994
0.4413 0.3686 0.3686 0.2958 0.2958 0.2442 0.2442 0.3022 0.3022 0.2858
0.2858 0.1881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2729.04884895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.95167651
PAW double counting = 4891459.95041162 -4890908.49258802
entropy T*S EENTRO = 0.03104090
eigenvalues EBANDS = -736.90645769
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 936.57410292 eV
energy without entropy = 936.54306203 energy(sigma->0) = 936.56375596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.4558656E+00 (-0.4663725E-02)
number of electron 135.9999994 magnetization 1.8236620
augmentation part -7.9261017 magnetization -0.8443010
Broyden mixing:
rms(total) = 0.27826E+02 rms(broyden)= 0.27826E+02
rms(prec ) = 0.27834E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6296
1.9509 1.9509 1.3206 1.3206 1.0677 1.0677 0.7509 0.8668 0.8668 0.5475
0.7871 0.7871 0.4721 0.4721 0.4499 0.4499 0.4791 0.4791 0.4005 0.4005
0.4083 0.4083 0.3789 0.2958 0.2958 0.2442 0.2442 0.3041 0.3041 0.2848
0.2848 0.2181 0.2181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2729.06129818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.58354931
PAW double counting = 4911618.49241249 -4911067.03296609
entropy T*S EENTRO = 0.03071911
eigenvalues EBANDS = -736.80757112
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 937.02996848 eV
energy without entropy = 936.99924937 energy(sigma->0) = 937.01972877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) : 0.2778469E-01 (-0.2506595E-01)
number of electron 135.9999994 magnetization 1.7944182
augmentation part -7.9251850 magnetization -0.8066855
Broyden mixing:
rms(total) = 0.27978E+02 rms(broyden)= 0.27978E+02
rms(prec ) = 0.27987E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6265
1.9521 1.9521 1.3234 1.3234 1.0928 1.0928 0.8860 0.8647 0.8647 0.5476
0.7881 0.7881 0.4766 0.4766 0.4500 0.4500 0.4790 0.4790 0.3796 0.3796
0.4081 0.3904 0.3904 0.2957 0.2957 0.2442 0.2442 0.3054 0.3054 0.2871
0.2871 0.2988 0.2988 0.2041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2728.68962538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.36974362
PAW double counting = 4850994.88042476 -4850443.41756243
entropy T*S EENTRO = 0.03299073
eigenvalues EBANDS = -737.37095248
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 937.05775317 eV
energy without entropy = 937.02476244 energy(sigma->0) = 937.04675626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.8806511E+00 (-0.2332804E+00)
number of electron 135.9999994 magnetization 1.7927507
augmentation part -7.9197161 magnetization -0.9121553
Broyden mixing:
rms(total) = 0.27762E+02 rms(broyden)= 0.27762E+02
rms(prec ) = 0.27770E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6537
1.9497 1.9497 1.3452 1.2853 1.2853 1.1864 1.1864 0.5476 0.8588 0.8588
0.7920 0.7920 0.5648 0.5648 0.4704 0.4704 0.4488 0.4488 0.4563 0.4563
0.4585 0.4585 0.4291 0.4291 0.3601 0.2442 0.2442 0.2958 0.2958 0.2896
0.2896 0.2910 0.2910 0.2921 0.2921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2731.03431590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.19868451
PAW double counting = 4872555.65447262 -4872004.24611316
entropy T*S EENTRO = 0.02699489
eigenvalues EBANDS = -734.25617125
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 937.93840426 eV
energy without entropy = 937.91140937 energy(sigma->0) = 937.92940596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.1665162E+01 (-0.1693350E+00)
number of electron 135.9999994 magnetization 1.8444796
augmentation part -7.9099326 magnetization -0.9482427
Broyden mixing:
rms(total) = 0.27646E+02 rms(broyden)= 0.27646E+02
rms(prec ) = 0.27654E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6763
1.7120 1.9357 1.9357 1.2486 1.2486 1.3056 1.3056 0.5476 0.8701 0.8701
0.7180 0.7180 0.7865 0.7865 0.5068 0.5068 0.4490 0.4490 0.4609 0.4609
0.5009 0.5009 0.4942 0.4058 0.4058 0.3423 0.2442 0.2442 0.2952 0.2952
0.3177 0.3177 0.2903 0.2903 0.2895 0.2895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2733.52033815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.14870131
PAW double counting = 4872066.25864899 -4871514.90413983
entropy T*S EENTRO = 0.01895309
eigenvalues EBANDS = -731.09307766
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 939.60356671 eV
energy without entropy = 939.58461361 energy(sigma->0) = 939.59724901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.9379131E+00 (-0.4207882E-01)
number of electron 135.9999994 magnetization 1.8556220
augmentation part -7.9028137 magnetization -1.0501477
Broyden mixing:
rms(total) = 0.27588E+02 rms(broyden)= 0.27588E+02
rms(prec ) = 0.27597E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6668
1.7147 1.9346 1.9346 1.2484 1.2484 1.3278 1.3278 0.5476 0.8707 0.8707
0.7456 0.7456 0.7911 0.7911 0.5113 0.5113 0.4491 0.4491 0.4597 0.4597
0.5036 0.5036 0.4920 0.3948 0.3948 0.3383 0.2442 0.2442 0.2950 0.2950
0.3224 0.3224 0.2913 0.2913 0.2891 0.2891 0.2211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2735.24325131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.13336870
PAW double counting = 4838926.55107999 -4838375.22220734
entropy T*S EENTRO = 0.00972214
eigenvalues EBANDS = -729.41271660
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 940.54147976 eV
energy without entropy = 940.53175762 energy(sigma->0) = 940.53823905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.9789752E-01 (-0.4655884E-02)
number of electron 135.9999994 magnetization 1.6031041
augmentation part -7.9025994 magnetization -1.3069581
Broyden mixing:
rms(total) = 0.27318E+02 rms(broyden)= 0.27318E+02
rms(prec ) = 0.27326E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6587
1.6847 1.9108 1.9108 1.2482 1.2482 1.3199 1.3199 0.7939 0.7939 0.8553
0.8553 0.5476 0.8195 0.8195 0.5138 0.5138 0.4489 0.4489 0.4659 0.4659
0.5146 0.5146 0.4954 0.4108 0.4108 0.2909 0.2909 0.2896 0.2896 0.3480
0.3480 0.2442 0.2442 0.2956 0.2956 0.3071 0.3071 0.1480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2735.27475295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.02066017
PAW double counting = 4840070.80547185 -4839519.47627687
entropy T*S EENTRO = 0.00952884
eigenvalues EBANDS = -729.39615499
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 940.63937729 eV
energy without entropy = 940.62984844 energy(sigma->0) = 940.63620100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) :-0.3043412E+01 (-0.1324799E+00)
number of electron 135.9999994 magnetization 1.3918250
augmentation part -7.8930324 magnetization -1.5881353
Broyden mixing:
rms(total) = 0.27228E+02 rms(broyden)= 0.27228E+02
rms(prec ) = 0.27236E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6567
1.7117 1.9192 1.9192 1.2468 1.2468 1.3071 1.3071 0.8430 0.8430 0.5476
0.8543 0.8543 0.8384 0.8384 0.5195 0.5195 0.2785 0.4486 0.4486 0.4740
0.4740 0.5002 0.5002 0.4966 0.4161 0.4161 0.3431 0.3431 0.3348 0.2442
0.2442 0.2952 0.2952 0.2904 0.2904 0.2904 0.2904 0.2913 0.2913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2734.61476370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.36901018
PAW double counting = 4813249.91163579 -4812698.57663033
entropy T*S EENTRO = 0.00897992
eigenvalues EBANDS = -730.75646742
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 937.59596566 eV
energy without entropy = 937.58698574 energy(sigma->0) = 937.59297235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.3731279E+01 (-0.1862492E+00)
number of electron 135.9999994 magnetization 1.3446000
augmentation part -7.8917270 magnetization -1.5526172
Broyden mixing:
rms(total) = 0.27301E+02 rms(broyden)= 0.27301E+02
rms(prec ) = 0.27309E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6557
1.7419 1.9187 1.9187 1.2450 1.2450 1.3421 1.3421 0.8752 0.8752 0.5476
0.8601 0.8601 0.8445 0.8445 0.3085 0.5272 0.5272 0.4768 0.4768 0.4476
0.4476 0.5045 0.5045 0.4957 0.3976 0.3976 0.3468 0.3468 0.3521 0.3521
0.2442 0.2442 0.2955 0.2955 0.3093 0.3093 0.2905 0.2905 0.2889 0.2889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2732.78475499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.29600994
PAW double counting = 4800677.64914510 -4800126.29121049
entropy T*S EENTRO = 0.00529191
eigenvalues EBANDS = -733.40999670
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 933.86468646 eV
energy without entropy = 933.85939455 energy(sigma->0) = 933.86292249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.1090624E+01 (-0.1846093E+00)
number of electron 135.9999994 magnetization 1.4164395
augmentation part -7.8956237 magnetization -1.5202290
Broyden mixing:
rms(total) = 0.26886E+02 rms(broyden)= 0.26886E+02
rms(prec ) = 0.26893E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6810
1.8393 1.9239 1.9239 1.4477 1.4477 1.2404 1.2404 0.9969 0.9969 0.5476
0.8700 0.8700 0.8360 0.8360 0.6489 0.6489 0.3441 0.5196 0.5196 0.4487
0.4487 0.5227 0.5227 0.4683 0.4683 0.5023 0.4337 0.4337 0.3926 0.3926
0.3450 0.2442 0.2442 0.2954 0.2954 0.2903 0.2903 0.2897 0.2897 0.3029
0.3029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2730.29837679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.18714540
PAW double counting = 4800485.44543474 -4799934.05669770
entropy T*S EENTRO = 0.00281647
eigenvalues EBANDS = -736.12419020
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 932.77406268 eV
energy without entropy = 932.77124621 energy(sigma->0) = 932.77312386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) : 0.2905101E+01 (-0.1216465E+00)
number of electron 135.9999994 magnetization 1.3797518
augmentation part -7.9011608 magnetization -1.3207568
Broyden mixing:
rms(total) = 0.25893E+02 rms(broyden)= 0.25893E+02
rms(prec ) = 0.25900E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6897
1.8888 1.9483 1.9483 1.5158 1.5158 1.2384 1.2384 1.0689 1.0689 0.5476
0.8075 0.8075 0.8111 0.8111 0.8376 0.8376 0.3501 0.5208 0.5208 0.4486
0.4486 0.4960 0.4960 0.5154 0.5154 0.5087 0.4469 0.4469 0.3884 0.3884
0.3901 0.3468 0.2442 0.2442 0.2954 0.2954 0.2903 0.2903 0.2896 0.2896
0.3039 0.3039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2729.22753396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.86952036
PAW double counting = 4852511.20635416 -4851959.81719359
entropy T*S EENTRO = 0.01637574
eigenvalues EBANDS = -736.62153946
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 935.67916412 eV
energy without entropy = 935.66278837 energy(sigma->0) = 935.67370554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.1299523E+01 (-0.5209233E-01)
number of electron 135.9999994 magnetization 1.4224253
augmentation part -7.8994462 magnetization -1.0383376
Broyden mixing:
rms(total) = 0.25128E+02 rms(broyden)= 0.25128E+02
rms(prec ) = 0.25135E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7013
1.9510 1.9410 1.9410 1.5562 1.5562 1.2371 1.2371 1.1688 1.1688 0.9014
0.9014 0.5476 0.8336 0.8336 0.8467 0.8467 0.3522 0.5243 0.5243 0.5288
0.5288 0.4486 0.4486 0.5230 0.5230 0.4499 0.4499 0.4980 0.4329 0.4329
0.4159 0.4159 0.3460 0.2442 0.2442 0.2954 0.2954 0.2903 0.2903 0.2896
0.2896 0.3038 0.3038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2728.12413335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.88036373
PAW double counting = 4924634.55685828 -4924083.16531320
entropy T*S EENTRO = 0.01704510
eigenvalues EBANDS = -737.41762712
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 936.97868756 eV
energy without entropy = 936.96164246 energy(sigma->0) = 936.97300586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.3264421E+00 (-0.4744138E-01)
number of electron 135.9999994 magnetization 1.3461289
augmentation part -7.8939981 magnetization -0.9157360
Broyden mixing:
rms(total) = 0.24750E+02 rms(broyden)= 0.24750E+02
rms(prec ) = 0.24756E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7284
2.0090 1.8136 1.8136 1.9049 1.9049 1.2350 1.2350 1.3444 1.3444 1.0318
1.0318 0.5476 0.8731 0.8731 0.8390 0.8390 0.3529 0.5259 0.5259 0.5941
0.5941 0.4486 0.4486 0.5606 0.5606 0.4740 0.4740 0.4638 0.4638 0.4863
0.4127 0.4127 0.4178 0.3458 0.2442 0.2442 0.2954 0.2954 0.2903 0.2903
0.2896 0.2896 0.3037 0.3037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2726.70584178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.80475803
PAW double counting = 5006991.68175922 -5006440.29235260
entropy T*S EENTRO = 0.01932091
eigenvalues EBANDS = -738.58521964
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 937.30512965 eV
energy without entropy = 937.28580875 energy(sigma->0) = 937.29868935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.6193614E+00 (-0.8389341E-01)
number of electron 135.9999993 magnetization 4.8412052
augmentation part -7.8892655 magnetization 2.7777272
Broyden mixing:
rms(total) = 0.23585E+02 rms(broyden)= 0.23585E+02
rms(prec ) = 0.23590E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7268
2.2844 2.2844 1.5266 1.5266 1.4403 1.4403 1.1351 1.1351 0.9106 0.9106
1.0407 1.0407 0.3978 0.6657 0.6657 0.6005 0.6005 0.6661 0.6661 0.5682
0.5682 0.2267 0.2267 0.3682 0.3682 0.5504 0.5504 0.2415 0.2415 0.4217
0.4217 0.4745 0.4745 0.3368 0.3368 0.2613 0.2872 0.4255 0.4255 0.3602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2722.41848983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.65105358
PAW double counting = 5150616.27127955 -5150064.85714329
entropy T*S EENTRO = 0.03337591
eigenvalues EBANDS = -742.68442209
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 936.68576825 eV
energy without entropy = 936.65239234 energy(sigma->0) = 936.67464295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) : 0.1366948E+03 (-0.3987864E+02)
number of electron 135.9999994 magnetization 5.0919080
augmentation part -7.7934362 magnetization 7.0221886
Broyden mixing:
rms(total) = 0.63537E+02 rms(broyden)= 0.63537E+02
rms(prec ) = 0.63570E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7092
1.6106 2.3124 2.3124 1.5440 1.5440 1.0475 1.1980 1.1980 0.9283 0.9283
1.0642 1.0642 0.4067 0.6586 0.6586 0.5828 0.5828 0.6229 0.6229 0.5619
0.5619 0.4226 0.4226 0.5639 0.5639 0.1252 0.1252 0.2433 0.2433 0.4200
0.4200 0.4567 0.4567 0.4493 0.2599 0.2599 0.3120 0.3120 0.2853 0.3614
0.3614
Free energy of the ion-electron system (eV)
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alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2787.01924029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -121.18117112
PAW double counting = 7236500.97552250 -7235955.21695632
entropy T*S EENTRO = -0.00343071
eigenvalues EBANDS = -677.16636732
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
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free energy TOTEN = 1073.38057832 eV
energy without entropy = 1073.38400903 energy(sigma->0) = 1073.38172189
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----------------------------------------- Iteration 1( 52) ---------------------------------------