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 18:04:24
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 0.025777510 0.751279690
0.191133030 0.957683800 0.611850140
0.545530550 0.696675020 0.580139130
0.603719600 0.709578700 0.158006160
0.653981170 0.086388660 0.606786980
0.544968670 0.873682870 0.786864580
0.042712200 0.892662910 0.068400240
0.037359370 0.569497850 0.849025090
0.031787420 0.422616000 0.395860390
0.783632480 0.794886620 0.112412780
0.787969120 0.251522800 0.608103850
0.460177190 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 0.02577751 0.75127969
0.19113303 0.95768380 0.61185014
0.54553055 0.69667502 0.58013913
0.60371960 0.70957870 0.15800616
0.65398117 0.08638866 0.60678698
0.54496867 0.87368287 0.78686458
0.04271220 0.89266291 0.06840024
0.03735937 0.56949785 0.84902509
0.03178742 0.42261600 0.39586039
0.78363248 0.79488662 0.11241278
0.78796912 0.25152280 0.60810385
0.46017719 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 0.50686576 8.14181333
1.46467152 18.83103233 6.63077905
4.18045516 13.69879059 6.28711859
4.62636367 13.95251694 1.71235384
5.01152310 1.69866886 6.57590827
4.17614942 17.17931364 8.52745604
0.32730786 17.55252007 0.74127118
0.28628859 11.19809317 9.20110565
0.24359018 8.30994067 4.29004197
6.00505406 15.62993510 1.21824652
6.03828616 4.94571797 6.59017953
3.52638382 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 = 332.90436657
-Hartree energ DENC = -2354.86712773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.12217495
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00171453
eigenvalues EBANDS = -206.96633265
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1821.20340702 eV
energy without entropy = 1821.20512155 energy(sigma->0) = 1821.20397853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.7866739E+03 (-0.7614442E+03)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90436657
-Hartree energ DENC = -2354.86712773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.12217495
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01225698
eigenvalues EBANDS = -993.62973525
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1034.52946197 eV
energy without entropy = 1034.54171895 energy(sigma->0) = 1034.53354763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) :-0.2406578E+03 (-0.2356742E+03)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90436657
-Hartree energ DENC = -2354.86712773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.12217495
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00126559
eigenvalues EBANDS = -1234.30110649
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 793.87161330 eV
energy without entropy = 793.87034771 energy(sigma->0) = 793.87119143
--------------------------------------------------------------------------------------------------------
----------------------------------------- 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 = 332.90436657
-Hartree energ DENC = -2354.86712773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.12217495
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.02191128
eigenvalues EBANDS = -1277.46008202
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 750.73328345 eV
energy without entropy = 750.71137218 energy(sigma->0) = 750.72597969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.8446912E+01 (-0.8334635E+01)
number of electron 135.9999991 magnetization 0.0442786
augmentation part -8.3944972 magnetization 0.3806333
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 = 332.90436657
-Hartree energ DENC = -2354.86712773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.12217495
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.01603175
eigenvalues EBANDS = -1285.90111479
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 742.28637115 eV
energy without entropy = 742.27033940 energy(sigma->0) = 742.28102723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.1719316E+03 (-0.4942285E+02)
number of electron 135.9999991 magnetization 0.1553709
augmentation part -7.5915740 magnetization -0.7898437
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 = 332.90436657
-Hartree energ DENC = -2676.53228060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.89630463
PAW double counting = 10357816.47536594-10357263.16063978
entropy T*S EENTRO = -0.02565021
eigenvalues EBANDS = -795.63462857
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 914.21801643 eV
energy without entropy = 914.24366663 energy(sigma->0) = 914.22656649
--------------------------------------------------------------------------------------------------------
----------------------------------------- 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 -7.6601058 magnetization -0.7921744
Broyden mixing:
rms(total) = 0.43933E+02 rms(broyden)= 0.43933E+02
rms(prec ) = 0.44050E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8381
1.1200 0.5562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90436657
-Hartree energ DENC = -2671.76660435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.84371354
PAW double counting = 7099625.89345146 -7099073.42377472
entropy T*S EENTRO = 0.02350376
eigenvalues EBANDS = -806.75191693
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 909.12309994 eV
energy without entropy = 909.09959618 energy(sigma->0) = 909.11526535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.1120849E+02 (-0.1652199E+02)
number of electron 135.9999990 magnetization 0.3079678
augmentation part -7.6272129 magnetization -0.7185586
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 = 332.90436657
-Hartree energ DENC = -2732.25590662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.87955766
PAW double counting = 8926443.11130488 -8925891.46602745
entropy T*S EENTRO = -0.04277385
eigenvalues EBANDS = -759.54458773
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 897.91460585 eV
energy without entropy = 897.95737970 energy(sigma->0) = 897.92886380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) : 0.2302343E+02 (-0.5249539E+01)
number of electron 135.9999990 magnetization 0.3052186
augmentation part -7.8486799 magnetization -0.1340796
Broyden mixing:
rms(total) = 0.38464E+02 rms(broyden)= 0.38464E+02
rms(prec ) = 0.38495E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5192
1.0251 0.6029 0.2690 0.1797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90436657
-Hartree energ DENC = -2706.24219700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.35410216
PAW double counting = 8086784.05523473 -8086232.18614159
entropy T*S EENTRO = 0.01307008
eigenvalues EBANDS = -762.33998075
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 920.93803758 eV
energy without entropy = 920.92496750 energy(sigma->0) = 920.93368089
--------------------------------------------------------------------------------------------------------
----------------------------------------- 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 = 332.90436657
-Hartree energ DENC = -2703.69857119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.50860708
PAW double counting = 8146389.75231620 -8145837.81699902
entropy T*S EENTRO = 0.00807503
eigenvalues EBANDS = -766.17903065
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 919.54933754 eV
energy without entropy = 919.54126251 energy(sigma->0) = 919.54664587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.3581956E+01 (-0.3099992E+01)
number of electron 135.9999993 magnetization 0.3393052
augmentation part -7.8623231 magnetization -0.5592990
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 = 332.90436657
-Hartree energ DENC = -2694.16730468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.45538732
PAW double counting = 6300948.41498221 -6300396.46030397
entropy T*S EENTRO = -0.01610000
eigenvalues EBANDS = -772.17674686
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 923.13129365 eV
energy without entropy = 923.14739365 energy(sigma->0) = 923.13666032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.2028212E+00 (-0.1482087E+01)
number of electron 135.9999993 magnetization 0.3173695
augmentation part -7.8742314 magnetization -1.0435780
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 = 332.90436657
-Hartree energ DENC = -2689.99837644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.43304786
PAW double counting = 5943292.00303230 -5942739.99203082
entropy T*S EENTRO = 0.02917682
eigenvalues EBANDS = -776.26679342
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 923.33411484 eV
energy without entropy = 923.30493803 energy(sigma->0) = 923.32438924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.3070121E+01 (-0.1150757E+01)
number of electron 135.9999993 magnetization 0.3077757
augmentation part -7.8745520 magnetization -0.0554258
Broyden mixing:
rms(total) = 0.35461E+02 rms(broyden)= 0.35461E+02
rms(prec ) = 0.35494E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4668
0.9976 0.9976 0.4352 0.4352 0.3692 0.2532 0.1695 0.0771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90436657
-Hartree energ DENC = -2688.81735909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.47044176
PAW double counting = 5892684.92689591 -5892132.89916788
entropy T*S EENTRO = -0.05182743
eigenvalues EBANDS = -780.41626054
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 920.26399348 eV
energy without entropy = 920.31582091 energy(sigma->0) = 920.28126929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) : 0.6296133E+00 (-0.1065818E+00)
number of electron 135.9999993 magnetization 0.2247456
augmentation part -7.8781796 magnetization -0.0885074
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 = 332.90436657
-Hartree energ DENC = -2688.67940691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.46086022
PAW double counting = 5897072.10261456 -5896520.07649485
entropy T*S EENTRO = -0.03653373
eigenvalues EBANDS = -779.94786632
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 920.89360680 eV
energy without entropy = 920.93014053 energy(sigma->0) = 920.90578471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.4513672E+01 (-0.1086346E+01)
number of electron 135.9999992 magnetization 0.0718098
augmentation part -7.8720378 magnetization 0.0200174
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 = 332.90436657
-Hartree energ DENC = -2691.63569499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.23560754
PAW double counting = 5731181.51954196 -5730629.57272832
entropy T*S EENTRO = 0.01002994
eigenvalues EBANDS = -781.69776064
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 916.37993468 eV
energy without entropy = 916.36990474 energy(sigma->0) = 916.37659137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.8177746E+00 (-0.8147892E+00)
number of electron 135.9999992 magnetization -0.2310601
augmentation part -7.8923284 magnetization 0.1542696
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 = 332.90436657
-Hartree energ DENC = -2697.26904376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.71576736
PAW double counting = 5293798.60786676 -5293246.78909250
entropy T*S EENTRO = -0.03846375
eigenvalues EBANDS = -777.22549363
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 915.56216003 eV
energy without entropy = 915.60062378 energy(sigma->0) = 915.57498128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2505306E+01 (-0.3884172E+01)
number of electron 135.9999993 magnetization -0.6679609
augmentation part -7.8149227 magnetization 1.5430714
Broyden mixing:
rms(total) = 0.42050E+02 rms(broyden)= 0.42050E+02
rms(prec ) = 0.42081E+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 = 332.90436657
-Hartree energ DENC = -2701.90317633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.77651884
PAW double counting = 4275673.24996041 -4275121.67561198
entropy T*S EENTRO = -0.00057882
eigenvalues EBANDS = -770.81876273
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 918.06746597 eV
energy without entropy = 918.06804479 energy(sigma->0) = 918.06765891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) : 0.7677068E+01 (-0.3726592E+01)
number of electron 135.9999994 magnetization -0.8428931
augmentation part -7.8559525 magnetization 1.7598418
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 0.8708 0.6138 0.6138 0.4405 0.4405 0.4449 0.2788 0.2788
0.2014 0.2014 0.1340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90436657
-Hartree energ DENC = -2707.18976675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.87115343
PAW double counting = 4106202.77526483 -4105651.28325221
entropy T*S EENTRO = 0.04624845
eigenvalues EBANDS = -760.72496163
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 925.74453352 eV
energy without entropy = 925.69828506 energy(sigma->0) = 925.72911737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.2357098E+01 (-0.4823623E+00)
number of electron 135.9999994 magnetization -1.0839498
augmentation part -7.8661760 magnetization 1.6258534
Broyden mixing:
rms(total) = 0.46675E+02 rms(broyden)= 0.46675E+02
rms(prec ) = 0.46689E+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 = 332.90436657
-Hartree energ DENC = -2707.97267121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.60346450
PAW double counting = 4030228.13832712 -4029676.67964539
entropy T*S EENTRO = 0.00889911
eigenvalues EBANDS = -759.78196817
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 928.10163123 eV
energy without entropy = 928.09273212 energy(sigma->0) = 928.09866486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.9012747E+01 (-0.9546519E+00)
number of electron 135.9999992 magnetization -1.6500645
augmentation part -7.7969715 magnetization 1.8146301
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 0.8305 0.8305 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 = 332.90436657
-Hartree energ DENC = -2713.71007865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.22089049
PAW double counting = 3899124.16681324 -3898572.84376866
entropy T*S EENTRO = -0.01818303
eigenvalues EBANDS = -751.25166880
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 937.11437787 eV
energy without entropy = 937.13256091 energy(sigma->0) = 937.12043888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) : 0.1064743E+02 (-0.1971212E+01)
number of electron 135.9999992 magnetization -1.8110996
augmentation part -7.7687729 magnetization 1.6372145
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 0.8817 0.9133 0.9133 0.5360 0.4415 0.4415 0.4893 0.4893
0.4161 0.2819 0.2819 0.2365 0.2369 0.2369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90436657
-Hartree energ DENC = -2722.35416539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.24815079
PAW double counting = 3657752.54647570 -3657202.92588199
entropy T*S EENTRO = -0.00054743
eigenvalues EBANDS = -743.24807935
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 947.76180503 eV
energy without entropy = 947.76235246 energy(sigma->0) = 947.76198751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.4686990E+01 (-0.1658507E+00)
number of electron 135.9999992 magnetization -1.7749458
augmentation part -7.7783959 magnetization 1.5030738
Broyden mixing:
rms(total) = 0.48764E+02 rms(broyden)= 0.48764E+02
rms(prec ) = 0.48777E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5809
1.4835 1.4835 0.8992 0.9057 0.9057 0.5280 0.4414 0.4414 0.4944 0.4944
0.4224 0.2772 0.2772 0.2342 0.2342 0.1762 0.1762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90436657
-Hartree energ DENC = -2723.05276516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.27403540
PAW double counting = 3631314.41015444 -3630763.65836471
entropy T*S EENTRO = -0.01417542
eigenvalues EBANDS = -742.95417288
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 952.44879515 eV
energy without entropy = 952.46297057 energy(sigma->0) = 952.45352029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.1471274E+00 (-0.2465688E-01)
number of electron 135.9999992 magnetization -1.9904767
augmentation part -7.7796197 magnetization 1.2835522
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= 0.5814
1.4931 1.4931 0.9241 0.8958 0.8958 0.5350 0.4376 0.4376 0.4878 0.4878
0.3141 0.3141 0.4247 0.2914 0.2914 0.2551 0.2434 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90436657
-Hartree energ DENC = -2723.45790329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.32113044
PAW double counting = 3662205.69683061 -3661654.99396701
entropy T*S EENTRO = -0.01458575
eigenvalues EBANDS = -742.30547583
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 952.59592255 eV
energy without entropy = 952.61050830 energy(sigma->0) = 952.60078446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.4538925E+01 (-0.3477604E-01)
number of electron 135.9999992 magnetization -1.6932471
augmentation part -7.7799958 magnetization 1.3918529
Broyden mixing:
rms(total) = 0.49704E+02 rms(broyden)= 0.49704E+02
rms(prec ) = 0.49719E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6171
1.5550 1.5550 0.8168 0.8168 0.9143 0.9143 0.5646 0.4616 0.4616 0.5132
0.5132 0.3887 0.3887 0.3740 0.3740 0.2443 0.2443 0.3119 0.3119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90436657
-Hartree energ DENC = -2725.15787412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.27994371
PAW double counting = 3542780.29966808 -3542229.33649284
entropy T*S EENTRO = -0.01842234
eigenvalues EBANDS = -741.36424187
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 957.13484748 eV
energy without entropy = 957.15326982 energy(sigma->0) = 957.14098826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.5724440E+01 (-0.1144392E+00)
number of electron 135.9999992 magnetization -0.9239698
augmentation part -7.7869859 magnetization 2.4436312
Broyden mixing:
rms(total) = 0.48923E+02 rms(broyden)= 0.48923E+02
rms(prec ) = 0.48940E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6566
1.6714 1.6714 1.1296 1.1296 0.5515 0.8595 0.8595 0.5867 0.5867 0.4501
0.4501 0.5179 0.5179 0.4232 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 = 332.90436657
-Hartree energ DENC = -2721.02519526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.06280622
PAW double counting = 3675328.80375558 -3674778.25120158
entropy T*S EENTRO = -0.00598953
eigenvalues EBANDS = -745.04030983
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 951.41040742 eV
energy without entropy = 951.41639695 energy(sigma->0) = 951.41240393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.9234360E+01 (-0.5144918E+00)
number of electron 135.9999992 magnetization -0.3082745
augmentation part -7.7923879 magnetization 3.4788529
Broyden mixing:
rms(total) = 0.42306E+02 rms(broyden)= 0.42306E+02
rms(prec ) = 0.42316E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6861
1.8328 1.8328 1.2697 1.2697 0.5497 0.8411 0.8411 0.7153 0.7153 0.4490
0.4490 0.5521 0.5521 0.4654 0.3622 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 = 332.90436657
-Hartree energ DENC = -2719.02147915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.68833210
PAW double counting = 4153012.64019564 -4152461.78238308
entropy T*S EENTRO = -0.02374961
eigenvalues EBANDS = -743.94035873
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 942.17604723 eV
energy without entropy = 942.19979684 energy(sigma->0) = 942.18396377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.1031971E+02 (-0.4674590E+01)
number of electron 135.9999994 magnetization -0.2406999
augmentation part -7.8705887 magnetization 1.7560428
Broyden mixing:
rms(total) = 0.34808E+02 rms(broyden)= 0.34808E+02
rms(prec ) = 0.34820E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6570
1.8408 1.8408 1.2752 1.2752 0.8382 0.8382 0.5496 0.7313 0.7313 0.4489
0.4489 0.5387 0.5387 0.4686 0.3598 0.2442 0.2442 0.3003 0.3003 0.3109
0.3109 0.0199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90436657
-Hartree energ DENC = -2724.21220389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.31761591
PAW double counting = 4436450.21309276 -4435899.08273917
entropy T*S EENTRO = -0.01434793
eigenvalues EBANDS = -741.72200150
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 931.85633863 eV
energy without entropy = 931.87068656 energy(sigma->0) = 931.86112128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.1760326E+01 (-0.3865915E+01)
number of electron 135.9999993 magnetization 0.1964866
augmentation part -7.8897146 magnetization 2.4192002
Broyden mixing:
rms(total) = 0.32773E+02 rms(broyden)= 0.32773E+02
rms(prec ) = 0.32780E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6582
1.9749 1.9749 1.3389 1.3389 0.8420 0.8420 0.5492 0.7637 0.7637 0.4490
0.4490 0.4914 0.4914 0.5252 0.2444 0.2444 0.2838 0.2838 0.3234 0.3234
0.3094 0.3094 0.0231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90436657
-Hartree energ DENC = -2724.16660736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.54352877
PAW double counting = 4465116.55395113 -4464565.15587522
entropy T*S EENTRO = 0.00297519
eigenvalues EBANDS = -740.06640488
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 933.61666436 eV
energy without entropy = 933.61368917 energy(sigma->0) = 933.61567263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.3556727E+01 (-0.8824054E+00)
number of electron 135.9999993 magnetization 0.2620013
augmentation part -7.8929587 magnetization 0.1281263
Broyden mixing:
rms(total) = 0.31825E+02 rms(broyden)= 0.31825E+02
rms(prec ) = 0.31831E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6337
1.9850 1.9850 1.3455 1.3455 0.8381 0.8381 0.5491 0.7748 0.7748 0.4491
0.4491 0.4891 0.4891 0.5241 0.3098 0.3098 0.3180 0.3180 0.2445 0.2445
0.2790 0.2790 0.0455 0.0246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90436657
-Hartree energ DENC = -2723.60381780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.19450142
PAW double counting = 4670365.42432393 -4669813.94058973
entropy T*S EENTRO = 0.02004967
eigenvalues EBANDS = -742.63768174
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 930.05993718 eV
energy without entropy = 930.03988751 energy(sigma->0) = 930.05325396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.6584220E+00 (-0.1087010E+00)
number of electron 135.9999993 magnetization 0.2761364
augmentation part -7.9027534 magnetization 0.0272672
Broyden mixing:
rms(total) = 0.31466E+02 rms(broyden)= 0.31466E+02
rms(prec ) = 0.31472E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6243
2.0052 2.0052 1.3420 1.3420 0.5490 0.8077 0.8077 0.8062 0.8062 0.4488
0.4488 0.5192 0.4726 0.4726 0.3136 0.3136 0.3285 0.3285 0.2443 0.2443
0.2874 0.2874 0.2020 0.2020 0.0238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90436657
-Hartree energ DENC = -2723.61789273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.45155480
PAW double counting = 4696689.79021834 -4696138.29714901
entropy T*S EENTRO = 0.00915033
eigenvalues EBANDS = -743.02341122
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 929.40151517 eV
energy without entropy = 929.39236484 energy(sigma->0) = 929.39846506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1892660E+00 (-0.1184929E-01)
number of electron 135.9999993 magnetization 0.8053113
augmentation part -7.9014798 magnetization 0.5790922
Broyden mixing:
rms(total) = 0.31355E+02 rms(broyden)= 0.31355E+02
rms(prec ) = 0.31362E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6482
2.0674 2.0674 1.3256 1.3256 0.5487 0.8086 0.8086 0.8026 0.8026 0.6006
0.6006 0.4490 0.4490 0.4803 0.4803 0.4123 0.4123 0.3554 0.3554 0.2441
0.2441 0.2975 0.2975 0.2975 0.2975 0.0238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90436657
-Hartree energ DENC = -2723.83536883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.56451207
PAW double counting = 4701640.30917545 -4701088.82387614
entropy T*S EENTRO = 0.00739670
eigenvalues EBANDS = -742.87272019
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 929.21224919 eV
energy without entropy = 929.20485249 energy(sigma->0) = 929.20978363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.1041724E+01 (-0.1204834E+01)
number of electron 135.9999994 magnetization 1.0514703
augmentation part -7.8895714 magnetization -0.2331558
Broyden mixing:
rms(total) = 0.29993E+02 rms(broyden)= 0.29993E+02
rms(prec ) = 0.29998E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6459
2.0854 2.0854 1.3139 1.3139 0.5487 0.8375 0.8375 0.7305 0.7305 0.7993
0.7993 0.4486 0.4486 0.4806 0.4806 0.3474 0.3474 0.4130 0.2990 0.2990
0.3399 0.3399 0.2442 0.2442 0.3001 0.3001 0.0238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90436657
-Hartree energ DENC = -2726.59696378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.20624358
PAW double counting = 4863519.37406630 -4862968.02470447
entropy T*S EENTRO = 0.01459821
eigenvalues EBANDS = -740.38238192
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 928.17052503 eV
energy without entropy = 928.15592682 energy(sigma->0) = 928.16565896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.4477265E+00 (-0.5496987E+00)
number of electron 135.9999994 magnetization 1.7504303
augmentation part -7.8802168 magnetization 0.2148935
Broyden mixing:
rms(total) = 0.29064E+02 rms(broyden)= 0.29064E+02
rms(prec ) = 0.29068E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6566
2.0369 2.0369 1.3046 1.3046 0.8935 0.8935 0.9356 0.9356 0.5486 0.7773
0.7773 0.4469 0.4469 0.4878 0.4878 0.3965 0.3965 0.4375 0.4375 0.2442
0.2442 0.2958 0.2958 0.3400 0.3400 0.3095 0.3095 0.0238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90436657
-Hartree energ DENC = -2727.92713442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.87109310
PAW double counting = 4881243.95758653 -4880692.64866811
entropy T*S EENTRO = 0.01147956
eigenvalues EBANDS = -738.89607326
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 928.61825148 eV
energy without entropy = 928.60677192 energy(sigma->0) = 928.61442496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) : 0.8333377E+01 (-0.1302771E+01)
number of electron 135.9999994 magnetization 1.8202514
augmentation part -7.8657564 magnetization -0.7138062
Broyden mixing:
rms(total) = 0.28185E+02 rms(broyden)= 0.28185E+02
rms(prec ) = 0.28190E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6518
2.0057 2.0057 1.2934 1.2934 1.0128 1.0128 0.9113 0.9113 0.5486 0.7954
0.7954 0.4535 0.4535 0.4360 0.4360 0.5192 0.5192 0.3998 0.3998 0.3629
0.3629 0.2974 0.2974 0.2982 0.2982 0.2442 0.2442 0.2706 0.0238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90436657
-Hartree energ DENC = -2729.45297033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.15412029
PAW double counting = 4895276.12842457 -4894724.83396580
entropy T*S EENTRO = 0.03504870
eigenvalues EBANDS = -735.76294221
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 936.95162890 eV
energy without entropy = 936.91658020 energy(sigma->0) = 936.93994600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.1623111E+00 (-0.2972543E+00)
number of electron 135.9999994 magnetization 1.8638074
augmentation part -7.8409903 magnetization -0.8187911
Broyden mixing:
rms(total) = 0.27122E+02 rms(broyden)= 0.27122E+02
rms(prec ) = 0.27126E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6457
2.0136 2.0136 1.2883 1.2883 1.1081 1.1081 0.8794 0.8794 0.5486 0.7903
0.7903 0.4689 0.4689 0.4527 0.4527 0.5229 0.5229 0.4063 0.4063 0.3277
0.3277 0.2442 0.2442 0.2962 0.2962 0.3072 0.3072 0.2940 0.2940 0.0238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90436657
-Hartree energ DENC = -2732.56519643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.85478701
PAW double counting = 4564732.34588794 -4564181.20112832
entropy T*S EENTRO = 0.04132708
eigenvalues EBANDS = -731.96893970
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 936.78931783 eV
energy without entropy = 936.74799075 energy(sigma->0) = 936.77554214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.2585489E+00 (-0.1043976E+00)
number of electron 135.9999993 magnetization 1.8169840
augmentation part -7.8324962 magnetization -1.0134738
Broyden mixing:
rms(total) = 0.27283E+02 rms(broyden)= 0.27283E+02
rms(prec ) = 0.27287E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6249
2.0137 2.0137 1.2883 1.2883 1.1082 1.1082 0.8795 0.8795 0.5486 0.7903
0.7903 0.4688 0.4688 0.4527 0.4527 0.5228 0.5228 0.4062 0.4062 0.3278
0.3278 0.2442 0.2442 0.2962 0.2962 0.3071 0.3071 0.2934 0.2934 0.0025
0.0238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90436657
-Hartree energ DENC = -2733.01588935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.85855985
PAW double counting = 4405015.18677608 -4404464.09088545
entropy T*S EENTRO = 0.03818937
eigenvalues EBANDS = -731.20391831
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 937.04786675 eV
energy without entropy = 937.00967738 energy(sigma->0) = 937.03513696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.4364107E+00 (-0.1118301E-01)
number of electron 135.9999993 magnetization 1.9073011
augmentation part -7.8296157 magnetization -0.9257109
Broyden mixing:
rms(total) = 0.27450E+02 rms(broyden)= 0.27450E+02
rms(prec ) = 0.27453E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6277
2.0169 2.0169 1.2856 1.2856 1.1410 1.1410 0.8848 0.8848 0.5486 0.7779
0.7779 0.4218 0.4218 0.5228 0.5228 0.4514 0.4514 0.3903 0.3903 0.4001
0.4001 0.3500 0.3500 0.2442 0.2442 0.2966 0.2966 0.2844 0.2844 0.2889
0.2889 0.0238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90436657
-Hartree energ DENC = -2733.12579771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.19865466
PAW double counting = 4395994.49079517 -4395443.39872352
entropy T*S EENTRO = 0.03786019
eigenvalues EBANDS = -731.18617768
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 936.61145605 eV
energy without entropy = 936.57359586 energy(sigma->0) = 936.59883599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.7618612E+00 (-0.8609286E-02)
number of electron 135.9999993 magnetization 2.1321884
augmentation part -7.8288465 magnetization -0.6888674
Broyden mixing:
rms(total) = 0.27422E+02 rms(broyden)= 0.27422E+02
rms(prec ) = 0.27426E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6670
2.0159 2.0159 1.2776 1.2776 1.4871 1.4871 0.5486 0.9026 0.9026 0.7228
0.7228 0.8014 0.8014 0.5416 0.5416 0.4468 0.4468 0.4707 0.4707 0.3621
0.3621 0.4129 0.4129 0.2442 0.2442 0.3331 0.3331 0.2953 0.2953 0.3039
0.3039 0.0238 0.2013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90436657
-Hartree energ DENC = -2733.06328327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.59219072
PAW double counting = 4386042.06155133 -4385490.96502904
entropy T*S EENTRO = 0.03732230
eigenvalues EBANDS = -731.09720762
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 937.37331724 eV
energy without entropy = 937.33599494 energy(sigma->0) = 937.36087648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.2733689E+01 (-0.1258697E+00)
number of electron 135.9999993 magnetization 2.0183269
augmentation part -7.8263900 magnetization -0.9663062
Broyden mixing:
rms(total) = 0.27178E+02 rms(broyden)= 0.27178E+02
rms(prec ) = 0.27181E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6716
1.9977 1.9977 1.5929 1.5929 1.2766 1.2766 0.9443 0.9443 0.5485 0.7817
0.7817 0.7994 0.7994 0.5514 0.5514 0.4944 0.4944 0.4496 0.4496 0.4178
0.4178 0.3619 0.3619 0.3550 0.3550 0.3038 0.3038 0.2970 0.2970 0.2442
0.2442 0.2632 0.2632 0.0238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90436657
-Hartree energ DENC = -2732.97714639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.06387259
PAW double counting = 4294865.93352422 -4294314.85139924
entropy T*S EENTRO = 0.03456818
eigenvalues EBANDS = -731.42819973
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 934.63962872 eV
energy without entropy = 934.60506053 energy(sigma->0) = 934.62810599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.2892329E+01 (-0.1164324E+00)
number of electron 135.9999993 magnetization 1.8706123
augmentation part -7.8268701 magnetization -1.0723790
Broyden mixing:
rms(total) = 0.26634E+02 rms(broyden)= 0.26634E+02
rms(prec ) = 0.26636E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6572
1.9871 1.9871 1.6026 1.6026 1.2762 1.2762 0.9435 0.9435 0.5485 0.7935
0.7935 0.8067 0.8067 0.5520 0.5520 0.4937 0.4937 0.4507 0.4507 0.4123
0.4123 0.3571 0.3571 0.3470 0.3470 0.3037 0.3037 0.2958 0.2958 0.2442
0.2442 0.2692 0.2692 0.0238 0.1602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90436657
-Hartree energ DENC = -2732.79799611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.14170788
PAW double counting = 4374004.79720731 -4373453.69702173
entropy T*S EENTRO = 0.03544548
eigenvalues EBANDS = -732.44078129
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 931.74730003 eV
energy without entropy = 931.71185456 energy(sigma->0) = 931.73548487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.2091354E+01 (-0.8148909E-01)
number of electron 135.9999993 magnetization 2.1741445
augmentation part -7.8277290 magnetization -0.7232744
Broyden mixing:
rms(total) = 0.26813E+02 rms(broyden)= 0.26813E+02
rms(prec ) = 0.26816E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6492
1.9885 1.9885 1.5998 1.5998 1.2766 1.2766 0.9436 0.9436 0.5485 0.7860
0.7860 0.8065 0.8065 0.5519 0.5519 0.5008 0.5008 0.4502 0.4502 0.2326
0.3692 0.3692 0.4073 0.4073 0.3611 0.3611 0.3007 0.3007 0.2442 0.2442
0.2948 0.2948 0.2974 0.2974 0.0238 0.2096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90436657
-Hartree energ DENC = -2733.22090340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.56241864
PAW double counting = 4336821.34628009 -4336270.26358525
entropy T*S EENTRO = 0.03616502
eigenvalues EBANDS = -732.67174626
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 929.65594582 eV
energy without entropy = 929.61978080 energy(sigma->0) = 929.64389082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) : 0.4394025E+01 (-0.3452083E+00)
number of electron 135.9999993 magnetization 2.5943290
augmentation part -7.8299437 magnetization -0.4166729
Broyden mixing:
rms(total) = 0.26874E+02 rms(broyden)= 0.26874E+02
rms(prec ) = 0.26877E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7039
2.0380 2.0380 1.8866 1.8866 1.5324 1.2775 1.2775 0.5485 0.9219 0.9219
0.7777 0.7777 0.8151 0.8151 0.5307 0.5307 0.5728 0.5728 0.4493 0.4493
0.4376 0.4376 0.4315 0.4315 0.3779 0.3779 0.3030 0.3030 0.3368 0.3368
0.2442 0.2442 0.2958 0.2958 0.3130 0.2329 0.0238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90436657
-Hartree energ DENC = -2733.88223176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.55626919
PAW double counting = 4305504.80687494 -4304953.73452297
entropy T*S EENTRO = 0.03642786
eigenvalues EBANDS = -730.61246268
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 934.04997048 eV
energy without entropy = 934.01354262 energy(sigma->0) = 934.03782786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.7989937E+01 (-0.3640799E+00)
number of electron 135.9999992 magnetization 2.7860530
augmentation part -7.8213044 magnetization -0.1502561
Broyden mixing:
rms(total) = 0.26596E+02 rms(broyden)= 0.26596E+02
rms(prec ) = 0.26599E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7320
2.2670 2.0531 2.0531 2.0250 2.0250 1.2746 1.2746 0.5485 0.9047 0.9047
0.7869 0.7869 0.8059 0.8059 0.6376 0.6376 0.5770 0.5770 0.4489 0.4489
0.4812 0.4812 0.4594 0.4594 0.3776 0.3776 0.3029 0.3029 0.3745 0.3745
0.2442 0.2442 0.3248 0.3248 0.2956 0.2956 0.2305 0.0238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90436657
-Hartree energ DENC = -2735.73962069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.06260622
PAW double counting = 4322359.19062159 -4321808.12549396
entropy T*S EENTRO = 0.02308816
eigenvalues EBANDS = -727.23823607
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 942.03990708 eV
energy without entropy = 942.01681892 energy(sigma->0) = 942.03221103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.3722688E+01 (-0.2604831E+00)
number of electron 135.9999992 magnetization 2.8587377
augmentation part -7.7972247 magnetization 0.1015989
Broyden mixing:
rms(total) = 0.26357E+02 rms(broyden)= 0.26357E+02
rms(prec ) = 0.26361E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7244
2.4357 2.0833 2.0833 2.0075 2.0075 1.2744 1.2744 0.5485 0.9062 0.9062
0.7898 0.7898 0.8088 0.8088 0.6245 0.6245 0.6024 0.6024 0.4489 0.4489
0.4925 0.4925 0.3778 0.3778 0.4364 0.4364 0.0238 0.3775 0.3775 0.3028
0.3028 0.2955 0.2955 0.3053 0.3053 0.2442 0.2442 0.2532 0.2330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90436657
-Hartree energ DENC = -2739.52269029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.47460399
PAW double counting = 4326431.70860008 -4325880.69279994
entropy T*S EENTRO = 0.01303665
eigenvalues EBANDS = -723.26110190
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 945.76259489 eV
energy without entropy = 945.74955823 energy(sigma->0) = 945.75824934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) : 0.1578894E+01 (-0.5407055E-01)
number of electron 135.9999992 magnetization 3.0868054
augmentation part -7.7937356 magnetization 0.3326190
Broyden mixing:
rms(total) = 0.26134E+02 rms(broyden)= 0.26134E+02
rms(prec ) = 0.26138E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7182
2.4464 2.1554 2.1554 1.9960 1.9960 1.2744 1.2744 0.5485 0.9190 0.9190
0.7938 0.7938 0.8201 0.8201 0.6337 0.6337 0.5712 0.5712 0.4489 0.4489
0.4979 0.4979 0.4220 0.4220 0.3747 0.3747 0.3823 0.3823 0.3029 0.3029
0.3173 0.3173 0.2954 0.2954 0.2442 0.2442 0.2901 0.2901 0.0238 0.2302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90436657
-Hartree energ DENC = -2740.46167768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.10696314
PAW double counting = 4322088.36694234 -4321537.35515983
entropy T*S EENTRO = 0.01389479
eigenvalues EBANDS = -722.10770197
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 947.34148877 eV
energy without entropy = 947.32759398 energy(sigma->0) = 947.33685717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.3740711E+02 (-0.4187978E+03)
number of electron 135.9999999 magnetization 2.9985357
augmentation part -8.3489809 magnetization -1.5596857
Broyden mixing:
rms(total) = 0.16574E+03 rms(broyden)= 0.16574E+03
rms(prec ) = 0.16575E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6999
2.4487 2.1556 2.1556 1.9899 1.9899 1.2744 1.2744 0.5485 0.9250 0.9250
0.7956 0.7956 0.8228 0.8228 0.6479 0.6479 0.5618 0.5618 0.5040 0.5040
0.4489 0.4489 0.3814 0.3814 0.4103 0.4103 0.3961 0.3961 0.0010 0.0238
0.3026 0.3026 0.3078 0.3078 0.2949 0.2949 0.2442 0.2442 0.2617 0.2617
0.2262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90436657
-Hartree energ DENC = -2741.74294946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.52642854
PAW double counting = 4272936.90388807 -4272322.86371059
entropy T*S EENTRO = -0.00860485
eigenvalues EBANDS = -747.00574719
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 984.74860170 eV
energy without entropy = 984.75720655 energy(sigma->0) = 984.75146999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) :-0.3679672E+02 (-0.1795786E+02)
number of electron 135.9999992 magnetization 3.7235021
augmentation part -7.7217994 magnetization -0.3735275
Broyden mixing:
rms(total) = 0.25866E+02 rms(broyden)= 0.25865E+02
rms(prec ) = 0.25868E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6866
2.4893 2.1701 2.1701 1.9858 1.9858 1.2744 1.2744 0.5485 0.9253 0.9253
0.7972 0.7972 0.8260 0.8260 0.6322 0.6322 0.5638 0.5638 0.5006 0.5006
0.4489 0.4489 0.3806 0.3806 0.3906 0.3906 0.3969 0.3969 0.3018 0.3018
0.2967 0.2967 0.2911 0.2911 0.2442 0.2442 0.2608 0.2608 0.0018 0.0238
0.2015 0.1997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90436657
-Hartree energ DENC = -2741.63031439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.37147478
PAW double counting = 4268227.53378238 -4267676.54750729
entropy T*S EENTRO = -0.01551847
eigenvalues EBANDS = -720.00923552
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 947.95188619 eV
energy without entropy = 947.96740466 energy(sigma->0) = 947.95705901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) : 0.1856062E+01 (-0.1085337E+01)
number of electron 135.9999993 magnetization 4.4387976
augmentation part -7.7340736 magnetization -0.7197430
Broyden mixing:
rms(total) = 0.25565E+02 rms(broyden)= 0.25565E+02
rms(prec ) = 0.25568E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7053
2.6637 2.1945 2.1945 1.9578 1.9578 1.2742 1.2742 0.5485 0.9144 0.9144
0.7923 0.7923 0.7045 0.7045 0.8372 0.8372 0.6145 0.6145 0.5712 0.5712
0.4489 0.4489 0.4883 0.4883 0.4384 0.4384 0.3798 0.3798 0.3976 0.3976
0.3029 0.3029 0.3277 0.3277 0.2956 0.2956 0.2442 0.2442 0.3073 0.0018
0.0238 0.2317 0.1848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90436657
-Hartree energ DENC = -2742.28916791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.43543453
PAW double counting = 4299053.63242445 -4298502.70701036
entropy T*S EENTRO = -0.01249399
eigenvalues EBANDS = -721.37252331
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 949.80794862 eV
energy without entropy = 949.82044261 energy(sigma->0) = 949.81211328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) : 0.7366585E+01 (-0.3512697E+00)
number of electron 135.9999993 magnetization 5.0276592
augmentation part -7.7325305 magnetization 0.0469807
Broyden mixing:
rms(total) = 0.25003E+02 rms(broyden)= 0.25003E+02
rms(prec ) = 0.25006E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7105
2.7614 2.1302 2.1302 1.9621 1.9621 1.2742 1.2742 0.9764 0.9764 0.5485
0.8956 0.8956 0.7748 0.7748 0.9368 0.7776 0.6625 0.6625 0.5728 0.5728
0.4490 0.4490 0.4943 0.4943 0.4468 0.4468 0.3815 0.3815 0.3938 0.3938
0.3029 0.3029 0.3281 0.3281 0.2442 0.2442 0.2959 0.2959 0.3131 0.3131
0.0018 0.0238 0.2312 0.1853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90436657
-Hartree energ DENC = -2745.63383769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.85568996
PAW double counting = 4333183.95725731 -4332634.03229327
entropy T*S EENTRO = -0.00805482
eigenvalues EBANDS = -718.24500198
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 957.17453386 eV
energy without entropy = 957.18258868 energy(sigma->0) = 957.17721880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.5014100E+01 (-0.1566946E+00)
number of electron 135.9999993 magnetization 15.5551427
augmentation part -7.7228489 magnetization 10.8455915
Broyden mixing:
rms(total) = 0.24372E+02 rms(broyden)= 0.24372E+02
rms(prec ) = 0.24375E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7148
2.6070 2.7158 1.9275 1.9275 1.5190 1.5190 1.1945 1.1945 1.0458 1.0458
0.5798 0.6489 0.6489 0.6176 0.6176 0.4910 0.4910 0.5805 0.5805 0.0018
0.0238 0.5540 0.4930 0.4930 0.4468 0.4468 0.2374 0.2374 0.3170 0.3170
0.2250 0.2250 0.3168 0.3168 0.3741 0.3741 0.3784 0.2412 0.3302 0.2919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90436657
-Hartree energ DENC = -2749.94141843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -236.26752256
PAW double counting = 4273462.29346424 -4272912.72708971
entropy T*S EENTRO = -0.00039255
eigenvalues EBANDS = -714.16056165
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 962.18863360 eV
energy without entropy = 962.18902615 energy(sigma->0) = 962.18876445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) : 0.1139911E+03 (-0.1902832E+02)
number of electron 135.9999992 magnetization 14.1913447
augmentation part -7.7597970 magnetization 11.2914480
Broyden mixing:
rms(total) = 0.20145E+02 rms(broyden)= 0.20145E+02
rms(prec ) = 0.20184E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7137
2.9995 2.7109 2.1262 2.1262 1.4590 1.4590 1.1852 1.1852 0.9330 0.9330
0.4488 0.6615 0.6615 0.6206 0.6206 0.4986 0.4986 0.3090 0.3090 0.5981
0.5981 0.4578 0.4578 0.0018 0.0239 0.1224 0.1224 0.4520 0.4520 0.4575
0.4575 0.3635 0.3635 0.3695 0.3695 0.3912 0.3021 0.3021 0.2487 0.2693
0.3347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90436657
-Hartree energ DENC = -2769.69175601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -129.19654467
PAW double counting = 5208151.43276150 -5207604.59213777
entropy T*S EENTRO = -0.00207108
eigenvalues EBANDS = -684.76271889
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1076.17968734 eV
energy without entropy = 1076.18175842 energy(sigma->0) = 1076.18037770
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----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.1630165E+02 (-0.8333484E+01)
number of electron 135.9999993 magnetization 13.8386614
augmentation part -7.7372965 magnetization 9.9804491
Broyden mixing:
rms(total) = 0.20649E+02 rms(broyden)= 0.20649E+02
rms(prec ) = 0.20679E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7110
3.0876 2.7225 2.1342 2.1342 1.4442 1.4442 1.1036 1.1036 0.4485 0.9445
0.9445 0.5772 0.5772 0.6673 0.6673 0.6010 0.6010 0.5004 0.5004 0.5933
0.5933 0.3903 0.3903 0.0018 0.0239 0.1109 0.1109 0.4431 0.4431 0.4393
0.4393 0.3692 0.3692 0.3912 0.3912 0.3904 0.2819 0.2819 0.3358 0.3358
0.2466 0.2839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90436657
-Hartree energ DENC = -2766.63765714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -146.37760763
PAW double counting = 5335782.04895073 -5335235.80354545
entropy T*S EENTRO = 0.01106328
eigenvalues EBANDS = -686.35532045
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1059.87803762 eV
energy without entropy = 1059.86697434 energy(sigma->0) = 1059.87434986
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----------------------------------------- Iteration 1( 53) ---------------------------------------
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| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 7 1 8 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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