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 18:10:45
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
MAGMOM = 34*0 0.107
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.009 0.091 0.505- 2 1.54
2 0.935 0.152 0.576- 1 1.54 7 2.16 18 2.28 12 2.53
3 0.982 0.963 0.765- 8 1.25 9 2.31 6 2.39
4 0.124 0.711 0.540- 21 0.24 28 0.89
5 0.962 0.503 0.685- 15 2.29
6 0.193 0.884 0.688- 9 1.66 3 2.39
7 0.011 0.256 0.536- 18 1.88 2 2.16
8 0.960 0.026 0.751- 3 1.25
9 0.191 0.958 0.612- 6 1.66 3 2.31
10 0.546 0.697 0.580- 19 1.50 30 2.13
11 0.604 0.710 0.158- 17 2.23
12 0.654 0.086 0.607- 2 2.53
13 0.545 0.874 0.787-
14 0.043 0.893 0.068-
15 0.037 0.569 0.849- 33 0.90 29 1.98 5 2.29
16 0.032 0.423 0.396-
17 0.784 0.795 0.112- 11 2.23
18 0.788 0.252 0.608- 7 1.88 2 2.28
19 0.460 0.714 0.460- 10 1.50
20 0.645 0.894 0.506-
21 0.115 0.717 0.560- 4 0.24 28 0.65
22 0.827 0.233 0.161- 27 2.23
23 0.319 0.341 0.791- 24 1.69 32 2.59
24 0.125 0.350 0.863- 32 1.15 23 1.69 25 2.42
25 0.018 0.235 0.837- 24 2.42 32 2.47
26 0.752 0.330 0.901- 32 2.08
27 0.754 0.208 0.355- 22 2.23
28 0.075 0.730 0.607- 21 0.65 4 0.89
29 0.140 0.619 0.991- 33 1.60 15 1.98
30 0.772 0.642 0.634- 10 2.13
31 0.708 0.159 0.920-
32 0.988 0.360 0.824- 24 1.15 26 2.08 25 2.47 23 2.59
33 0.039 0.557 0.929- 15 0.90 29 1.60
34 0.566 0.657 0.288-
35 0.018 0.332 0.071-
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 2.5659458966
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 19.6631000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The overall configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1632.9616
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
position of ions in fractional coordinates (direct lattice)
0.009316350 0.090911920 0.504713620
0.935207350 0.152169760 0.576395820
0.982437590 0.963486710 0.765256810
0.123611720 0.711490110 0.540428060
0.962351470 0.502605560 0.684872060
0.193127680 0.884477120 0.687908340
0.010626850 0.255729620 0.536427350
0.960052950 0.025777500 0.751279690
0.191133030 0.957683800 0.611850140
0.545530550 0.696675020 0.580139130
0.603719600 0.709578700 0.158006160
0.653981170 0.086388660 0.606786980
0.544968670 0.873682870 0.786864580
0.042712200 0.892662910 0.068400240
0.037359370 0.569497850 0.849025100
0.031787420 0.422616000 0.395860390
0.783632480 0.794886620 0.112412780
0.787969120 0.251522800 0.608103850
0.460177190 0.714342930 0.459968030
0.644786140 0.893886460 0.505618120
0.114703630 0.716936280 0.559637970
0.826741400 0.233490060 0.161388510
0.318974750 0.340891790 0.790806740
0.125347930 0.350158430 0.863107620
0.018281170 0.235134390 0.836933190
0.751573490 0.329969240 0.900725690
0.754125840 0.208482510 0.355209610
0.075466800 0.729964840 0.607225120
0.139557380 0.619334250 0.990906360
0.771988320 0.641592440 0.633537160
0.707938080 0.158958070 0.919898000
0.987513780 0.360106180 0.824104520
0.039286840 0.557035290 0.928681460
0.566005400 0.656511340 0.288349820
0.017964600 0.332365280 0.071268690
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050856681 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.050856681 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 88
number of dos NEDOS = 301 number of ions NIONS = 35
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 207360
max r-space proj IRMAX = 1449 max aug-charges IRDMAX= 4445
dimension x,y,z NGX = 40 NGY = 96 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 192 NGZF= 108
support grid NGXF= 80 NGYF= 192 NGZF= 108
ions per type = 32 1 2
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.12, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.23, 16.57 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 32.07 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 1.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 136.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.28E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 46.66 314.85
Fermi-wavevector in a.u.,A,eV,Ry = 0.714928 1.351019 6.954243 0.511122
Thomas-Fermi vector in A = 1.802956
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 20
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1632.96
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.00931635 0.09091192 0.50471362
0.93520735 0.15216976 0.57639582
0.98243759 0.96348671 0.76525681
0.12361172 0.71149011 0.54042806
0.96235147 0.50260556 0.68487206
0.19312768 0.88447712 0.68790834
0.01062685 0.25572962 0.53642735
0.96005295 0.02577750 0.75127969
0.19113303 0.95768380 0.61185014
0.54553055 0.69667502 0.58013913
0.60371960 0.70957870 0.15800616
0.65398117 0.08638866 0.60678698
0.54496867 0.87368287 0.78686458
0.04271220 0.89266291 0.06840024
0.03735937 0.56949785 0.84902510
0.03178742 0.42261600 0.39586039
0.78363248 0.79488662 0.11241278
0.78796912 0.25152280 0.60810385
0.46017719 0.71434293 0.45996803
0.64478614 0.89388646 0.50561812
0.11470363 0.71693628 0.55963797
0.82674140 0.23349006 0.16138851
0.31897475 0.34089179 0.79080674
0.12534793 0.35015843 0.86310762
0.01828117 0.23513439 0.83693319
0.75157349 0.32996924 0.90072569
0.75412584 0.20848251 0.35520961
0.07546680 0.72996484 0.60722512
0.13955738 0.61933425 0.99090636
0.77198832 0.64159244 0.63353716
0.70793808 0.15895807 0.91989800
0.98751378 0.36010618 0.82410452
0.03928684 0.55703529 0.92868146
0.56600540 0.65651134 0.28834982
0.01796460 0.33236528 0.07126869
position of ions in cartesian coordinates (Angst):
0.07139212 1.78761017 5.46971273
7.16658744 2.99212921 6.24655136
7.52851750 18.94513553 8.29328702
0.94724897 13.99010118 5.85675940
7.37459555 9.88278339 7.42213658
1.47995672 17.39156206 7.45504154
0.08143461 5.02843709 5.81340266
7.35698176 0.50686556 8.14181333
1.46467152 18.83103233 6.63077905
4.18045516 13.69879059 6.28711859
4.62636367 13.95251694 1.71235384
5.01152310 1.69866886 6.57590827
4.17614942 17.17931364 8.52745604
0.32730786 17.55252007 0.74127118
0.28628859 11.19809317 9.20110576
0.24359018 8.30994067 4.29004197
6.00505406 15.62993510 1.21824652
6.03828616 4.94571797 6.59017953
3.52638382 14.04619647 4.98479313
4.94106067 17.57657885 5.47951503
0.87898539 14.09718977 6.06494219
6.33540202 4.59113840 1.74900924
2.44433541 6.70298936 8.57017825
0.96055372 6.88520022 9.35372169
0.14009043 4.62347102 9.07006258
5.75938281 6.48821816 9.76139849
5.77894172 4.09941244 3.84949890
0.57830964 14.35337165 6.58065650
1.06944216 12.17803129 10.73870986
5.91582369 12.61569631 6.86580692
5.42500030 3.12560843 9.96917380
7.56741685 7.08080383 8.93103495
0.30105898 10.95304061 10.06436244
4.33735598 12.90904813 3.12492197
0.13766453 6.53533174 0.77235732
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 29568
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 29692
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 29632
maximum and minimum number of plane-waves per node : 29735 29568
maximum number of plane-waves: 29735
maximum index in each direction:
IXMAX= 12 IYMAX= 32 IZMAX= 17
IXMIN= -12 IYMIN= -32 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 186670. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3165. kBytes
fftplans : 15017. kBytes
grid : 53760. kBytes
one-center: 215. kBytes
wavefun : 84513. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 65 NGZ = 35
(NGX = 80 NGY =192 NGZ =108)
gives a total of 56875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 136.0000000 magnetization 0.1070000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1354
Maximum index for augmentation-charges 1055 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.151
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) : 0.1821203E+04 (-0.3878921E+04)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2354.86713598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.12217530
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00171453
eigenvalues EBANDS = -206.96633610
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1821.20346227 eV
energy without entropy = 1821.20517680 energy(sigma->0) = 1821.20403378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.7866740E+03 (-0.7614443E+03)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2354.86713598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.12217530
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01225699
eigenvalues EBANDS = -993.62975199
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1034.52950391 eV
energy without entropy = 1034.54176091 energy(sigma->0) = 1034.53358958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) :-0.2406579E+03 (-0.2356742E+03)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2354.86713598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.12217530
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00126558
eigenvalues EBANDS = -1234.30112999
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 793.87164849 eV
energy without entropy = 793.87038291 energy(sigma->0) = 793.87122663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.4313833E+02 (-0.4256413E+02)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2354.86713598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.12217530
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.02191128
eigenvalues EBANDS = -1277.46010643
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 750.73331775 eV
energy without entropy = 750.71140647 energy(sigma->0) = 750.72601399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.8446913E+01 (-0.8334636E+01)
number of electron 135.9999991 magnetization 0.0442786
augmentation part -8.3944972 magnetization 0.3806333
Broyden mixing:
rms(total) = 0.28245E+03 rms(broyden)= 0.28245E+03
rms(prec ) = 0.28248E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2354.86713598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.12217530
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.01603176
eigenvalues EBANDS = -1285.90113994
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 742.28640472 eV
energy without entropy = 742.27037296 energy(sigma->0) = 742.28106080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.1719317E+03 (-0.4942286E+02)
number of electron 135.9999991 magnetization 0.1553709
augmentation part -7.5915740 magnetization -0.7898439
Broyden mixing:
rms(total) = 0.58904E+02 rms(broyden)= 0.58903E+02
rms(prec ) = 0.58948E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8385
0.8385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2676.53230256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.89630420
PAW double counting = 10357816.50674307-10357263.19201764
entropy T*S EENTRO = -0.02565021
eigenvalues EBANDS = -795.63463528
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 914.21805476 eV
energy without entropy = 914.24370497 energy(sigma->0) = 914.22660483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.5094916E+01 (-0.1364777E+02)
number of electron 135.9999995 magnetization 0.2736450
augmentation part -7.6601059 magnetization -0.7921743
Broyden mixing:
rms(total) = 0.43933E+02 rms(broyden)= 0.43933E+02
rms(prec ) = 0.44050E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8381
1.1200 0.5562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2671.76662747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.84371290
PAW double counting = 7099625.93131660 -7099073.46164083
entropy T*S EENTRO = 0.02350375
eigenvalues EBANDS = -806.75192244
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 909.12313829 eV
energy without entropy = 909.09963453 energy(sigma->0) = 909.11530370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.1120850E+02 (-0.1652199E+02)
number of electron 135.9999990 magnetization 0.3079678
augmentation part -7.6272129 magnetization -0.7185582
Broyden mixing:
rms(total) = 0.55890E+02 rms(broyden)= 0.55889E+02
rms(prec ) = 0.56028E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6208
1.0295 0.6121 0.2208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2732.25593693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.87955660
PAW double counting = 8926443.31613450 -8925891.67085827
entropy T*S EENTRO = -0.04277385
eigenvalues EBANDS = -759.54458870
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 897.91464173 eV
energy without entropy = 897.95741558 energy(sigma->0) = 897.92889968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) : 0.2302344E+02 (-0.5249542E+01)
number of electron 135.9999990 magnetization 0.3052186
augmentation part -7.8486800 magnetization -0.1340795
Broyden mixing:
rms(total) = 0.38464E+02 rms(broyden)= 0.38464E+02
rms(prec ) = 0.38495E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5192
1.0251 0.6029 0.2690 0.1797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2706.24221632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.35410137
PAW double counting = 8086784.15980864 -8086232.29071669
entropy T*S EENTRO = 0.01307009
eigenvalues EBANDS = -762.33998620
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 920.93807974 eV
energy without entropy = 920.92500964 energy(sigma->0) = 920.93372304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1388700E+01 (-0.1253034E+01)
number of electron 135.9999991 magnetization 0.3131377
augmentation part -7.9206965 magnetization -0.0861639
Broyden mixing:
rms(total) = 0.36039E+02 rms(broyden)= 0.36039E+02
rms(prec ) = 0.36070E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5815
0.9803 0.9803 0.3833 0.2817 0.2817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2703.69859168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.50860618
PAW double counting = 8146389.76961824 -8145837.83430232
entropy T*S EENTRO = 0.00807505
eigenvalues EBANDS = -766.17903516
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 919.54937952 eV
energy without entropy = 919.54130448 energy(sigma->0) = 919.54668784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.3581953E+01 (-0.3099991E+01)
number of electron 135.9999993 magnetization 0.3393052
augmentation part -7.8623232 magnetization -0.5592983
Broyden mixing:
rms(total) = 0.26937E+02 rms(broyden)= 0.26937E+02
rms(prec ) = 0.26960E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5497
0.9805 0.9805 0.4026 0.4026 0.3902 0.1415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2694.16731999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.45538699
PAW double counting = 6300948.95752865 -6300397.00285128
entropy T*S EENTRO = -0.01609994
eigenvalues EBANDS = -772.17675906
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 923.13133296 eV
energy without entropy = 923.14743290 energy(sigma->0) = 923.13669961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.2028217E+00 (-0.1482088E+01)
number of electron 135.9999993 magnetization 0.3173694
augmentation part -7.8742315 magnetization -1.0435774
Broyden mixing:
rms(total) = 0.37656E+02 rms(broyden)= 0.37656E+02
rms(prec ) = 0.37662E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5139
1.0062 1.0062 0.4161 0.4161 0.3829 0.1808 0.1890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2689.99838917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.43304759
PAW double counting = 5943292.54232492 -5942740.53132426
entropy T*S EENTRO = 0.02917687
eigenvalues EBANDS = -776.26680772
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 923.33415463 eV
energy without entropy = 923.30497776 energy(sigma->0) = 923.32442901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.3070140E+01 (-0.1150762E+01)
number of electron 135.9999993 magnetization 0.3077755
augmentation part -7.8745521 magnetization -0.0554256
Broyden mixing:
rms(total) = 0.35461E+02 rms(broyden)= 0.35461E+02
rms(prec ) = 0.35494E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4668
0.9976 0.9976 0.4352 0.4352 0.3692 0.2532 0.1695 0.0771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2688.81737093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.47044155
PAW double counting = 5892685.58649011 -5892133.55876291
entropy T*S EENTRO = -0.05182750
eigenvalues EBANDS = -780.41629385
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 920.26401495 eV
energy without entropy = 920.31584245 energy(sigma->0) = 920.28129078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) : 0.6296231E+00 (-0.1065829E+00)
number of electron 135.9999993 magnetization 0.2247453
augmentation part -7.8781797 magnetization -0.0885070
Broyden mixing:
rms(total) = 0.35446E+02 rms(broyden)= 0.35446E+02
rms(prec ) = 0.35474E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5059
1.0362 1.0362 0.5025 0.4316 0.4316 0.3688 0.2048 0.2707 0.2707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2688.67941658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.46085986
PAW double counting = 5897072.77277494 -5896520.74665607
entropy T*S EENTRO = -0.03653401
eigenvalues EBANDS = -779.94789195
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 920.89363804 eV
energy without entropy = 920.93017206 energy(sigma->0) = 920.90581605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.4513733E+01 (-0.1086357E+01)
number of electron 135.9999992 magnetization 0.0718109
augmentation part -7.8720379 magnetization 0.0200185
Broyden mixing:
rms(total) = 0.35020E+02 rms(broyden)= 0.35020E+02
rms(prec ) = 0.35087E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5374
1.0755 1.0755 0.6621 0.5140 0.5140 0.3969 0.3969 0.3215 0.2087 0.2087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2691.63566555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.23560971
PAW double counting = 5731183.94399646 -5730631.99718282
entropy T*S EENTRO = 0.01003007
eigenvalues EBANDS = -781.69788486
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 916.37990518 eV
energy without entropy = 916.36987510 energy(sigma->0) = 916.37656182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.8177670E+00 (-0.8147692E+00)
number of electron 135.9999992 magnetization -0.2310597
augmentation part -7.8923281 magnetization 0.1542615
Broyden mixing:
rms(total) = 0.32935E+02 rms(broyden)= 0.32935E+02
rms(prec ) = 0.33014E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6273
1.4418 1.4418 0.7905 0.4766 0.4766 0.5674 0.5674 0.3901 0.2584 0.2584
0.2315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2697.26889460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.71577956
PAW double counting = 5293809.94544589 -5293258.12666876
entropy T*S EENTRO = -0.03846436
eigenvalues EBANDS = -777.22572201
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 915.56213817 eV
energy without entropy = 915.60060253 energy(sigma->0) = 915.57495962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2505347E+01 (-0.3884145E+01)
number of electron 135.9999993 magnetization -0.6679506
augmentation part -7.8149227 magnetization 1.5430682
Broyden mixing:
rms(total) = 0.42050E+02 rms(broyden)= 0.42050E+02
rms(prec ) = 0.42082E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6164
1.4516 1.4516 0.8600 0.6275 0.6275 0.4455 0.4455 0.4521 0.2936 0.2936
0.2241 0.2241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2701.90308926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.77652526
PAW double counting = 4275674.97055124 -4275123.39620154
entropy T*S EENTRO = -0.00057760
eigenvalues EBANDS = -770.81889370
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 918.06748545 eV
energy without entropy = 918.06806305 energy(sigma->0) = 918.06767798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) : 0.7676923E+01 (-0.3726584E+01)
number of electron 135.9999994 magnetization -0.8429090
augmentation part -7.8559532 magnetization 1.7598293
Broyden mixing:
rms(total) = 0.45166E+02 rms(broyden)= 0.45166E+02
rms(prec ) = 0.45177E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5712
1.4531 1.4531 0.8709 0.6138 0.6138 0.4405 0.4405 0.4449 0.2787 0.2787
0.2014 0.2014 0.1341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2707.18947253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.87126740
PAW double counting = 4106220.18404650 -4105668.69202844
entropy T*S EENTRO = 0.04624956
eigenvalues EBANDS = -760.72534124
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 925.74440803 eV
energy without entropy = 925.69815847 energy(sigma->0) = 925.72899151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.2357332E+01 (-0.4824068E+00)
number of electron 135.9999994 magnetization -1.0839407
augmentation part -7.8661748 magnetization 1.6258579
Broyden mixing:
rms(total) = 0.46675E+02 rms(broyden)= 0.46675E+02
rms(prec ) = 0.46690E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5926
1.4658 1.4658 0.8531 0.7289 0.7289 0.4229 0.4229 0.4026 0.3791 0.3791
0.2481 0.2481 0.2426 0.3090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2707.97251517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.60324022
PAW double counting = 4030229.03444274 -4029677.57576137
entropy T*S EENTRO = 0.00888053
eigenvalues EBANDS = -759.78228808
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 928.10174001 eV
energy without entropy = 928.09285948 energy(sigma->0) = 928.09877983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.9012608E+01 (-0.9546609E+00)
number of electron 135.9999992 magnetization -1.6500293
augmentation part -7.7969862 magnetization 1.8144581
Broyden mixing:
rms(total) = 0.46190E+02 rms(broyden)= 0.46190E+02
rms(prec ) = 0.46200E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6238
1.5163 1.5163 0.8500 0.8306 0.8306 0.5037 0.4339 0.4339 0.4790 0.4790
0.4344 0.2847 0.2847 0.2400 0.2400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2713.70935519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.22072993
PAW double counting = 3899127.16343916 -3898575.84040497
entropy T*S EENTRO = -0.01819530
eigenvalues EBANDS = -751.25262783
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 937.11434752 eV
energy without entropy = 937.13254282 energy(sigma->0) = 937.12041262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) : 0.1066335E+02 (-0.1973766E+01)
number of electron 135.9999992 magnetization -1.8110893
augmentation part -7.7687653 magnetization 1.6375718
Broyden mixing:
rms(total) = 0.48437E+02 rms(broyden)= 0.48437E+02
rms(prec ) = 0.48449E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6111
1.4909 1.4909 0.8816 0.9132 0.9132 0.5361 0.4415 0.4415 0.4893 0.4893
0.4161 0.2819 0.2819 0.2365 0.2368 0.2368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2722.35226089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.24871290
PAW double counting = 3657783.63578847 -3657234.00028729
entropy T*S EENTRO = -0.00055454
eigenvalues EBANDS = -743.24849365
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 947.77770077 eV
energy without entropy = 947.77825531 energy(sigma->0) = 947.77788561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.4670328E+01 (-0.1669453E+00)
number of electron 135.9999992 magnetization -1.7750278
augmentation part -7.7783835 magnetization 1.5028630
Broyden mixing:
rms(total) = 0.48765E+02 rms(broyden)= 0.48765E+02
rms(prec ) = 0.48778E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5809
1.4835 1.4835 0.8993 0.9056 0.9056 0.5280 0.4414 0.4414 0.4944 0.4944
0.4224 0.2773 0.2773 0.2343 0.2343 0.1765 0.1765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2723.05130859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.27462877
PAW double counting = 3631328.25991049 -3630777.50803570
entropy T*S EENTRO = -0.01418489
eigenvalues EBANDS = -742.95594530
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 952.44802883 eV
energy without entropy = 952.46221372 energy(sigma->0) = 952.45275713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.1472079E+00 (-0.2447715E-01)
number of electron 135.9999992 magnetization -1.9908014
augmentation part -7.7796172 magnetization 1.2830163
Broyden mixing:
rms(total) = 0.47970E+02 rms(broyden)= 0.47970E+02
rms(prec ) = 0.47983E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5813
1.4931 1.4931 0.9239 0.8957 0.8957 0.5350 0.4376 0.4376 0.4878 0.4878
0.3132 0.3132 0.4248 0.2913 0.2913 0.2549 0.2434 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2723.45584936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.32181543
PAW double counting = 3662152.11008980 -3661601.40655086
entropy T*S EENTRO = -0.01458780
eigenvalues EBANDS = -742.30827114
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 952.59523678 eV
energy without entropy = 952.60982458 energy(sigma->0) = 952.60009938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.4532406E+01 (-0.3487042E-01)
number of electron 135.9999992 magnetization -1.6949740
augmentation part -7.7799846 magnetization 1.3896758
Broyden mixing:
rms(total) = 0.49711E+02 rms(broyden)= 0.49711E+02
rms(prec ) = 0.49725E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6168
1.5546 1.5546 0.8158 0.8158 0.9144 0.9144 0.5647 0.4616 0.4616 0.5127
0.5127 0.3883 0.3883 0.3739 0.3739 0.2443 0.2443 0.3119 0.3119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2725.16234322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.27673359
PAW double counting = 3542302.36354745 -3541751.40828822
entropy T*S EENTRO = -0.01842039
eigenvalues EBANDS = -741.36234121
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 957.12764239 eV
energy without entropy = 957.14606278 energy(sigma->0) = 957.13378252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.5696833E+01 (-0.1137601E+00)
number of electron 135.9999992 magnetization -0.9245297
augmentation part -7.7869315 magnetization 2.4416250
Broyden mixing:
rms(total) = 0.48939E+02 rms(broyden)= 0.48939E+02
rms(prec ) = 0.48955E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6567
1.6722 1.6722 1.1303 1.1303 0.5515 0.8596 0.8596 0.5867 0.5867 0.4501
0.4501 0.5176 0.5176 0.4238 0.2441 0.2441 0.2907 0.2907 0.3285 0.3285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2721.04062614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.03645846
PAW double counting = 3674152.90647326 -3673602.35394241
entropy T*S EENTRO = -0.00601477
eigenvalues EBANDS = -745.03084407
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 951.43080898 eV
energy without entropy = 951.43682376 energy(sigma->0) = 951.43281391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.9242317E+01 (-0.5156765E+00)
number of electron 135.9999992 magnetization -0.3057235
augmentation part -7.7923796 magnetization 3.4802873
Broyden mixing:
rms(total) = 0.42318E+02 rms(broyden)= 0.42318E+02
rms(prec ) = 0.42328E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6862
1.8338 1.8338 1.2704 1.2704 0.5496 0.8416 0.8416 0.7135 0.7135 0.4490
0.4490 0.5523 0.5523 0.4665 0.3618 0.2442 0.2442 0.3000 0.3000 0.3114
0.3114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2719.02878340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.67460922
PAW double counting = 4152113.14622502 -4151562.28715587
entropy T*S EENTRO = -0.02390924
eigenvalues EBANDS = -743.93549656
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 942.18849231 eV
energy without entropy = 942.21240155 energy(sigma->0) = 942.19646206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.7818378E+01 (-0.2699832E+01)
number of electron 135.9999994 magnetization 0.0500624
augmentation part -7.8768484 magnetization 2.5789652
Broyden mixing:
rms(total) = 0.34184E+02 rms(broyden)= 0.34184E+02
rms(prec ) = 0.34191E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6726
1.8984 1.8984 1.3031 1.3031 0.8346 0.8346 0.5492 0.7766 0.7766 0.4483
0.4483 0.4878 0.4878 0.4933 0.3114 0.3114 0.3102 0.3102 0.2460 0.2460
0.2739 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2724.20689102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.34040770
PAW double counting = 4436389.20260642 -4435837.88768278
entropy T*S EENTRO = 0.00439221
eigenvalues EBANDS = -739.39412461
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 934.37011411 eV
energy without entropy = 934.36572190 energy(sigma->0) = 934.36865004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.3765165E+01 (-0.1774672E+01)
number of electron 135.9999994 magnetization 0.2986723
augmentation part -7.8975857 magnetization 1.0952163
Broyden mixing:
rms(total) = 0.32104E+02 rms(broyden)= 0.32104E+02
rms(prec ) = 0.32113E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6625
1.9825 1.9825 1.3469 1.3469 0.8357 0.8357 0.5490 0.7909 0.7909 0.4487
0.4487 0.5172 0.4799 0.4799 0.3115 0.3115 0.3096 0.3096 0.2490 0.2490
0.2509 0.2509 0.1609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2723.66932729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.06707842
PAW double counting = 4596510.86269061 -4595959.40597037
entropy T*S EENTRO = -0.00591448
eigenvalues EBANDS = -742.10167234
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 930.60494927 eV
energy without entropy = 930.61086376 energy(sigma->0) = 930.60692077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1319455E+01 (-0.5840893E+00)
number of electron 135.9999993 magnetization 0.2845628
augmentation part -7.9005050 magnetization -0.0283873
Broyden mixing:
rms(total) = 0.31645E+02 rms(broyden)= 0.31645E+02
rms(prec ) = 0.31651E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6350
1.9823 1.9823 1.3467 1.3467 0.8351 0.8351 0.5490 0.7919 0.7919 0.4487
0.4487 0.4797 0.4797 0.5168 0.3114 0.3114 0.3100 0.3100 0.2491 0.2491
0.2537 0.2537 0.0103 0.1462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2723.31696203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.51624020
PAW double counting = 4706339.50930696 -4705788.01125321
entropy T*S EENTRO = 0.00754212
eigenvalues EBANDS = -743.37912105
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 929.28549416 eV
energy without entropy = 929.27795205 energy(sigma->0) = 929.28298012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.3101855E+00 (-0.2892397E-01)
number of electron 135.9999993 magnetization 0.2961199
augmentation part -7.9038213 magnetization -0.0568745
Broyden mixing:
rms(total) = 0.31563E+02 rms(broyden)= 0.31563E+02
rms(prec ) = 0.31569E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6432
2.0110 2.0110 1.3648 1.3648 0.8443 0.8443 0.5494 0.7744 0.7744 0.3184
0.4493 0.4493 0.5159 0.4755 0.4755 0.3266 0.3266 0.2443 0.2443 0.2874
0.2874 0.3056 0.3056 0.2652 0.2652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2723.09977582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.37112349
PAW double counting = 4701834.14050119 -4701282.64176501
entropy T*S EENTRO = 0.01041410
eigenvalues EBANDS = -743.43479285
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 929.59567969 eV
energy without entropy = 929.58526559 energy(sigma->0) = 929.59220832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.6994681E+00 (-0.5401898E-01)
number of electron 135.9999993 magnetization 0.7425333
augmentation part -7.9078933 magnetization 0.3292927
Broyden mixing:
rms(total) = 0.31625E+02 rms(broyden)= 0.31625E+02
rms(prec ) = 0.31631E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6382
2.0132 2.0132 1.3592 1.3592 0.8417 0.8417 0.5486 0.7588 0.7588 0.3813
0.3813 0.4494 0.4494 0.5007 0.5007 0.5000 0.3509 0.3509 0.2442 0.2442
0.2920 0.2920 0.2999 0.2999 0.2815 0.2815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2722.54714587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.12336134
PAW double counting = 4772708.28860746 -4772156.76544033
entropy T*S EENTRO = -0.00352747
eigenvalues EBANDS = -743.54620625
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 930.29514778 eV
energy without entropy = 930.29867525 energy(sigma->0) = 930.29632360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) : 0.9387829E+00 (-0.1743356E+01)
number of electron 135.9999993 magnetization 1.1914710
augmentation part -7.9123412 magnetization 0.0095844
Broyden mixing:
rms(total) = 0.30737E+02 rms(broyden)= 0.30737E+02
rms(prec ) = 0.30742E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6526
1.9829 1.9829 1.3306 1.3306 0.7600 0.7600 0.5481 0.8502 0.8502 0.7356
0.7356 0.4504 0.4504 0.5095 0.4463 0.4463 0.3963 0.3963 0.3373 0.3373
0.3308 0.2441 0.2441 0.2959 0.2959 0.2857 0.2857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2723.23373637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.94701982
PAW double counting = 4898606.52349927 -4898054.99690254
entropy T*S EENTRO = -0.00324380
eigenvalues EBANDS = -743.10088761
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 931.23393070 eV
energy without entropy = 931.23717451 energy(sigma->0) = 931.23501197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) : 0.4548199E+01 (-0.1088062E+01)
number of electron 135.9999994 magnetization 1.6723215
augmentation part -7.9118122 magnetization -0.2726974
Broyden mixing:
rms(total) = 0.30011E+02 rms(broyden)= 0.30011E+02
rms(prec ) = 0.30017E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6583
1.9525 1.9525 1.3100 1.3100 0.9527 0.9527 0.8639 0.8639 0.5480 0.7701
0.7701 0.5135 0.5135 0.4493 0.4493 0.4102 0.4102 0.4702 0.3630 0.3630
0.2442 0.2442 0.2953 0.2953 0.2941 0.2941 0.2884 0.2884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2724.79706111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.96064488
PAW double counting = 5004975.27155103 -5004423.74969052
entropy T*S EENTRO = 0.00331063
eigenvalues EBANDS = -740.97755709
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 935.78212963 eV
energy without entropy = 935.77881900 energy(sigma->0) = 935.78102609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.4313279E+00 (-0.1293262E+01)
number of electron 135.9999994 magnetization 1.7136799
augmentation part -7.9166482 magnetization -0.9048392
Broyden mixing:
rms(total) = 0.28514E+02 rms(broyden)= 0.28514E+02
rms(prec ) = 0.28522E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6541
1.9351 1.9351 1.2922 1.2922 1.0697 1.0697 0.8550 0.8550 0.5479 0.7908
0.7908 0.4244 0.4244 0.4495 0.4495 0.5149 0.5149 0.4758 0.3575 0.3575
0.3217 0.2441 0.2441 0.2945 0.2945 0.2908 0.2908 0.2928 0.2928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2729.60829601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.81397957
PAW double counting = 4975820.34728206 -4975268.87239169
entropy T*S EENTRO = 0.02973990
eigenvalues EBANDS = -736.86111878
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 936.21345749 eV
energy without entropy = 936.18371759 energy(sigma->0) = 936.20354419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.4632521E+00 (-0.2428302E+00)
number of electron 135.9999994 magnetization 1.7113306
augmentation part -7.9134129 magnetization -0.8879943
Broyden mixing:
rms(total) = 0.27706E+02 rms(broyden)= 0.27706E+02
rms(prec ) = 0.27714E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6464
1.9395 1.9395 1.3068 1.3068 0.9940 0.9940 0.5481 0.8567 0.8567 0.7994
0.7994 0.3878 0.4451 0.4451 0.4492 0.4492 0.5127 0.5127 0.4880 0.3858
0.3858 0.3348 0.2441 0.2441 0.2952 0.2952 0.2994 0.2994 0.2889 0.2889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2729.52869664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.42939219
PAW double counting = 4821929.59224705 -4821378.15702393
entropy T*S EENTRO = 0.02970119
eigenvalues EBANDS = -736.74885166
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 935.75020540 eV
energy without entropy = 935.72050421 energy(sigma->0) = 935.74030500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1579747E-01 (-0.2203340E-01)
number of electron 135.9999994 magnetization 1.7921801
augmentation part -7.9108992 magnetization -0.8249625
Broyden mixing:
rms(total) = 0.27650E+02 rms(broyden)= 0.27650E+02
rms(prec ) = 0.27658E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6252
1.9404 1.9404 1.3067 1.3067 1.0007 1.0007 0.8661 0.8661 0.5480 0.7902
0.7902 0.4455 0.4455 0.4491 0.4491 0.5109 0.5109 0.4811 0.3950 0.3950
0.3345 0.2441 0.2441 0.2952 0.2952 0.2996 0.2996 0.2885 0.2885 0.3224
0.0319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2729.54825219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.42582159
PAW double counting = 4827297.79431966 -4826746.35818514
entropy T*S EENTRO = 0.02733014
eigenvalues EBANDS = -736.74720453
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 935.73440793 eV
energy without entropy = 935.70707778 energy(sigma->0) = 935.72529788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.9145926E+00 (-0.1214001E-01)
number of electron 135.9999994 magnetization 1.8591970
augmentation part -7.9142403 magnetization -0.7669381
Broyden mixing:
rms(total) = 0.27488E+02 rms(broyden)= 0.27488E+02
rms(prec ) = 0.27497E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6190
1.9317 1.9317 1.3003 1.3003 1.0051 1.0051 0.8708 0.8708 0.5479 0.8077
0.8077 0.3416 0.3416 0.4494 0.4494 0.4242 0.4242 0.4959 0.4959 0.4609
0.3710 0.3710 0.3009 0.3009 0.2889 0.2889 0.3357 0.2957 0.2957 0.2441
0.2441 0.2094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2729.05830960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.69658732
PAW double counting = 4890776.15564254 -4890224.70525741
entropy T*S EENTRO = 0.02668073
eigenvalues EBANDS = -737.06538994
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 936.64900057 eV
energy without entropy = 936.62231984 energy(sigma->0) = 936.64010699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.1377231E+01 (-0.1573184E-01)
number of electron 135.9999994 magnetization 1.8720185
augmentation part -7.9149361 magnetization -0.7269041
Broyden mixing:
rms(total) = 0.27320E+02 rms(broyden)= 0.27320E+02
rms(prec ) = 0.27328E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6219
1.9275 1.9275 1.3066 1.3066 1.0541 1.0541 0.8718 0.8718 0.5470 0.5767
0.8089 0.8089 0.4529 0.4529 0.4492 0.4492 0.4913 0.4913 0.4612 0.4013
0.4013 0.3368 0.3368 0.2966 0.2966 0.2442 0.2442 0.3059 0.3059 0.2828
0.2828 0.2389 0.2389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2728.87199196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.57364914
PAW double counting = 4917933.23758146 -4917381.78763557
entropy T*S EENTRO = 0.02720292
eigenvalues EBANDS = -736.99749817
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 938.02623111 eV
energy without entropy = 937.99902819 energy(sigma->0) = 938.01716347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.2083727E+00 (-0.2075882E-01)
number of electron 135.9999994 magnetization 1.1725046
augmentation part -7.9164905 magnetization -1.4595468
Broyden mixing:
rms(total) = 0.27500E+02 rms(broyden)= 0.27500E+02
rms(prec ) = 0.27508E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6462
1.9310 1.9310 1.2755 1.2755 1.0944 1.0944 0.8647 0.8647 0.5478 0.8600
0.8600 0.8090 0.8090 0.4911 0.4911 0.4485 0.4485 0.5223 0.5223 0.4536
0.4536 0.4640 0.3980 0.3351 0.2442 0.2442 0.2957 0.2957 0.3029 0.3029
0.2847 0.2847 0.2345 0.2345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2728.82732150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.46183918
PAW double counting = 4900816.44399445 -4900264.98010732
entropy T*S EENTRO = 0.02312711
eigenvalues EBANDS = -737.37221673
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 937.81785839 eV
energy without entropy = 937.79473129 energy(sigma->0) = 937.81014936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) :-0.1100622E+02 (-0.9156497E+00)
number of electron 135.9999994 magnetization 0.9764747
augmentation part -7.8755912 magnetization -1.3954573
Broyden mixing:
rms(total) = 0.27394E+02 rms(broyden)= 0.27394E+02
rms(prec ) = 0.27400E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6649
1.9095 1.9095 1.4026 1.4026 1.2531 1.2531 0.9952 0.9952 0.8806 0.8806
0.5478 0.8176 0.8176 0.5230 0.5230 0.4485 0.4485 0.5126 0.5126 0.4649
0.4649 0.4607 0.3887 0.3887 0.2442 0.2442 0.3359 0.2955 0.2955 0.3028
0.3028 0.2847 0.2847 0.2409 0.2409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2727.76862813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.41858508
PAW double counting = 4726277.06541253 -4725725.67665916
entropy T*S EENTRO = 0.03574750
eigenvalues EBANDS = -739.41786801
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 926.81164122 eV
energy without entropy = 926.77589372 energy(sigma->0) = 926.79972539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.2035944E+01 (-0.9693364E+00)
number of electron 135.9999994 magnetization 0.9697026
augmentation part -7.8597738 magnetization -0.7827995
Broyden mixing:
rms(total) = 0.27108E+02 rms(broyden)= 0.27108E+02
rms(prec ) = 0.27116E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6601
1.9400 1.9400 1.4024 1.4024 1.2631 1.2631 0.9176 0.9176 0.8773 0.8773
0.5478 0.5032 0.7956 0.7956 0.5294 0.5294 0.5283 0.5283 0.4483 0.4483
0.4755 0.4755 0.4584 0.4131 0.4131 0.3368 0.2442 0.2442 0.2956 0.2956
0.3026 0.3026 0.2848 0.2848 0.2403 0.2403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2726.85779106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.12548774
PAW double counting = 4716738.12080030 -4716186.72371707
entropy T*S EENTRO = 0.00681200
eigenvalues EBANDS = -741.63714085
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 924.77569715 eV
energy without entropy = 924.76888515 energy(sigma->0) = 924.77342648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.1642231E+00 (-0.7278927E-01)
number of electron 135.9999994 magnetization 0.8949594
augmentation part -7.8668992 magnetization -0.8941378
Broyden mixing:
rms(total) = 0.27244E+02 rms(broyden)= 0.27244E+02
rms(prec ) = 0.27252E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6427
1.9399 1.9399 1.4320 1.4320 1.2568 1.2568 0.9237 0.9237 0.8812 0.8812
0.5478 0.7972 0.7972 0.5279 0.5279 0.5295 0.5295 0.4483 0.4483 0.4724
0.4724 0.4608 0.4089 0.4089 0.3370 0.2956 0.2956 0.2442 0.2442 0.3026
0.3026 0.2848 0.2848 0.2326 0.2326 0.2399 0.2399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2726.52213758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.24755431
PAW double counting = 4725266.09612706 -4724714.69793037
entropy T*S EENTRO = 0.00787250
eigenvalues EBANDS = -742.01712487
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 924.61147401 eV
energy without entropy = 924.60360151 energy(sigma->0) = 924.60884984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) : 0.8549241E+00 (-0.9741418E-01)
number of electron 135.9999994 magnetization 0.7606408
augmentation part -7.8648375 magnetization -0.8227003
Broyden mixing:
rms(total) = 0.27122E+02 rms(broyden)= 0.27122E+02
rms(prec ) = 0.27129E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6649
1.9479 1.9479 1.5833 1.5833 1.2457 1.2457 0.9086 0.9086 0.9097 0.9097
0.5478 0.6960 0.6960 0.7777 0.7777 0.5363 0.5363 0.5382 0.5382 0.4481
0.4481 0.4795 0.4795 0.4536 0.4221 0.4221 0.3026 0.3026 0.3361 0.2956
0.2956 0.2442 0.2442 0.2849 0.2849 0.2409 0.2409 0.2048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2726.37787333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.86564076
PAW double counting = 4730261.00876598 -4729709.60530332
entropy T*S EENTRO = 0.00411837
eigenvalues EBANDS = -741.68989042
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 925.46639810 eV
energy without entropy = 925.46227973 energy(sigma->0) = 925.46502531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.2034718E+01 (-0.4186218E+00)
number of electron 135.9999994 magnetization 0.7503328
augmentation part -7.8673829 magnetization 0.2396700
Broyden mixing:
rms(total) = 0.26934E+02 rms(broyden)= 0.26934E+02
rms(prec ) = 0.26941E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6598
1.9435 1.9435 1.6173 1.6173 1.2447 1.2447 0.9477 0.9477 0.9218 0.9218
0.5478 0.7426 0.7426 0.7818 0.7818 0.5377 0.5377 0.5333 0.5333 0.4482
0.4482 0.4787 0.4787 0.4594 0.4165 0.4165 0.3364 0.2956 0.2956 0.2442
0.2442 0.3026 0.3026 0.2848 0.2848 0.2410 0.2410 0.2128 0.2128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2726.81808906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.77040388
PAW double counting = 4725367.71539226 -4724816.31343061
entropy T*S EENTRO = 0.01098809
eigenvalues EBANDS = -740.31556216
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 927.50111622 eV
energy without entropy = 927.49012813 energy(sigma->0) = 927.49745352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.2201061E+00 (-0.8044591E-01)
number of electron 135.9999994 magnetization 0.7018296
augmentation part -7.8685203 magnetization 0.4553642
Broyden mixing:
rms(total) = 0.26843E+02 rms(broyden)= 0.26843E+02
rms(prec ) = 0.26851E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6603
1.9401 1.9401 1.6367 1.6367 1.2433 1.2433 0.9722 0.9722 0.9151 0.9151
0.5478 0.8021 0.8021 0.7811 0.7811 0.5327 0.5327 0.5353 0.5353 0.4482
0.4482 0.4804 0.4804 0.3329 0.3329 0.4531 0.4281 0.4281 0.3026 0.3026
0.2849 0.2849 0.3363 0.2956 0.2956 0.2442 0.2442 0.2413 0.2413 0.2406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2727.00794925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.56211804
PAW double counting = 4736024.68365145 -4735473.27719663
entropy T*S EENTRO = 0.01965075
eigenvalues EBANDS = -740.12703756
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 927.72122230 eV
energy without entropy = 927.70157155 energy(sigma->0) = 927.71467205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.1479550E+00 (-0.5879172E-01)
number of electron 135.9999994 magnetization 0.9773168
augmentation part -7.8705451 magnetization 0.8379912
Broyden mixing:
rms(total) = 0.26886E+02 rms(broyden)= 0.26886E+02
rms(prec ) = 0.26894E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6621
1.9309 1.9309 1.5973 1.5973 1.2482 1.2482 1.0273 1.0273 0.9145 0.9145
0.7092 0.5478 0.7236 0.7236 0.7876 0.7876 0.5351 0.5351 0.5352 0.5352
0.4484 0.4484 0.4783 0.4783 0.3884 0.3884 0.4493 0.4373 0.4373 0.3026
0.3026 0.2849 0.2849 0.3363 0.2956 0.2956 0.2442 0.2442 0.2411 0.2411
0.2627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2727.09201826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.38476153
PAW double counting = 4751337.86260380 -4750786.44744618
entropy T*S EENTRO = 0.02617183
eigenvalues EBANDS = -740.08759393
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 927.86917730 eV
energy without entropy = 927.84300547 energy(sigma->0) = 927.86045335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.2700538E+01 (-0.4814070E+00)
number of electron 135.9999994 magnetization 0.6460029
augmentation part -7.8699737 magnetization -1.0154103
Broyden mixing:
rms(total) = 0.27377E+02 rms(broyden)= 0.27377E+02
rms(prec ) = 0.27384E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6564
1.9281 1.9281 1.5921 1.5921 1.2424 1.2424 0.9830 0.9830 0.9132 0.9132
0.5478 0.7309 0.7309 0.7877 0.7877 0.6086 0.6086 0.5345 0.5345 0.5365
0.5365 0.4483 0.4483 0.4791 0.4791 0.4512 0.4424 0.4424 0.3867 0.3867
0.3026 0.3026 0.3363 0.2956 0.2956 0.2442 0.2442 0.2849 0.2849 0.2411
0.2411 0.2685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2724.92756830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.07710370
PAW double counting = 4719792.80534456 -4719241.35770100
entropy T*S EENTRO = 0.01020089
eigenvalues EBANDS = -743.27675469
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 925.16863934 eV
energy without entropy = 925.15843845 energy(sigma->0) = 925.16523904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) : 0.1048283E+01 (-0.7385180E+00)
number of electron 135.9999994 magnetization 0.5696275
augmentation part -7.8715374 magnetization 0.4977844
Broyden mixing:
rms(total) = 0.27277E+02 rms(broyden)= 0.27277E+02
rms(prec ) = 0.27285E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6848
1.6397 1.6397 1.9195 1.9195 1.2409 1.2409 1.2821 1.2821 1.0668 1.0668
0.5478 0.9191 0.9191 0.7961 0.7961 0.6417 0.6417 0.5402 0.5402 0.5335
0.5335 0.4482 0.4482 0.4538 0.4538 0.4746 0.4746 0.2411 0.2411 0.4305
0.4305 0.4453 0.3026 0.3026 0.2849 0.2849 0.2442 0.2442 0.2956 0.2956
0.3364 0.3261 0.2806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2727.51185796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.24025843
PAW double counting = 4686445.73900111 -4685894.33245916
entropy T*S EENTRO = 0.01563358
eigenvalues EBANDS = -740.44535846
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 926.21692225 eV
energy without entropy = 926.20128868 energy(sigma->0) = 926.21171106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) : 0.1946990E+01 (-0.1097094E+01)
number of electron 135.9999994 magnetization 0.5714074
augmentation part -7.8756808 magnetization 0.6312006
Broyden mixing:
rms(total) = 0.26761E+02 rms(broyden)= 0.26761E+02
rms(prec ) = 0.26768E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6720
1.9188 1.9188 1.6529 1.6529 1.2411 1.2411 1.3000 1.3000 1.0725 1.0725
0.9207 0.9207 0.5478 0.7959 0.7959 0.6455 0.6455 0.5403 0.5403 0.5335
0.5335 0.4482 0.4482 0.4547 0.4547 0.4748 0.4748 0.4448 0.4308 0.4308
0.2411 0.2411 0.3026 0.3026 0.2849 0.2849 0.2442 0.2442 0.2956 0.2956
0.3364 0.3201 0.2822 0.0385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2729.03576477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.41729798
PAW double counting = 4769038.67923138 -4768487.30538898
entropy T*S EENTRO = 0.02399776
eigenvalues EBANDS = -737.77308656
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 928.16391242 eV
energy without entropy = 928.13991467 energy(sigma->0) = 928.15591317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.9445894E-01 (-0.4891606E-01)
number of electron 135.9999994 magnetization -10.4311087
augmentation part -7.8745912 magnetization -10.3746021
Broyden mixing:
rms(total) = 0.26643E+02 rms(broyden)= 0.26643E+02
rms(prec ) = 0.26651E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7016
1.9219 1.9219 2.2400 2.2400 1.2269 1.2269 1.1433 1.1433 0.6276 1.1886
1.1886 0.7583 0.7583 0.5358 0.5358 0.5579 0.5579 0.5853 0.5853 0.0025
0.1743 0.1743 0.5547 0.5547 0.2786 0.2786 0.3616 0.3616 0.4886 0.4886
0.4343 0.4343 0.4688 0.2609 0.2609 0.3764 0.3438 0.2680 0.2680 0.2867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2729.00873118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.44285351
PAW double counting = 4768570.88059899 -4768019.50632369
entropy T*S EENTRO = 0.02434248
eigenvalues EBANDS = -737.86980118
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 928.06945349 eV
energy without entropy = 928.04511101 energy(sigma->0) = 928.06133933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) : 0.2456135E+03 (-0.7445065E+02)
number of electron 135.9999988 magnetization -13.6290791
augmentation part -7.5948497 magnetization -18.8831489
Broyden mixing:
rms(total) = 0.41390E+02 rms(broyden)= 0.41390E+02
rms(prec ) = 0.41453E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7051
2.1000 2.1000 2.3738 2.3738 1.2893 1.2893 1.3967 1.1498 1.1498 0.5244
0.9657 0.7816 0.7816 0.5440 0.5440 0.5817 0.5817 0.5807 0.5807 0.0053
0.3120 0.3120 0.1484 0.1484 0.5191 0.5191 0.5036 0.5036 0.4179 0.4179
0.1123 0.4012 0.4012 0.4496 0.2781 0.2781 0.3531 0.3239 0.2658 0.2658
0.2836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2816.16339151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -17.05761572
PAW double counting = 5891688.69082847 -5891145.73415089
entropy T*S EENTRO = -0.00785282
eigenvalues EBANDS = -649.03709096
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1173.68294815 eV
energy without entropy = 1173.69080097 energy(sigma->0) = 1173.68556576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.5796485E+03 (-0.1136640E+02)
number of electron 135.9999988 magnetization -18.2592204
augmentation part -7.6958688 magnetization -24.9144866
Broyden mixing:
rms(total) = 0.41098E+02 rms(broyden)= 0.41098E+02
rms(prec ) = 0.41141E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7052
2.1474 2.1474 2.5763 1.9576 1.9576 1.3009 1.3009 1.1532 1.1532 0.5568
0.7887 0.7887 0.7650 0.5461 0.5461 0.5803 0.5803 0.6020 0.6020 0.0050
0.3295 0.3295 0.1512 0.1512 0.5071 0.5071 0.4184 0.4184 0.5046 0.5046
0.1905 0.1905 0.4200 0.4200 0.2718 0.2718 0.2699 0.2699 0.3670 0.3368
0.2993 0.4353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2849.81882589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 30.36744575
PAW double counting = 6514841.31021633 -6513765.89363706
entropy T*S EENTRO = 0.00511386
eigenvalues EBANDS = -615.63105378
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1753.33148079 eV
energy without entropy = 1753.32636694 energy(sigma->0) = 1753.32977617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.4560783E+03 (-0.2630356E+02)
number of electron 135.9999989 magnetization -14.8305285
augmentation part -7.5814654 magnetization -21.4542314
Broyden mixing:
rms(total) = 0.36937E+02 rms(broyden)= 0.36937E+02
rms(prec ) = 0.36986E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6883
2.5810 2.0378 2.0378 1.9562 1.9562 1.3040 1.3040 1.1598 1.1598 0.6202
0.7830 0.7830 0.7709 0.5454 0.5454 0.5796 0.5796 0.6051 0.6051 0.0789
0.5104 0.5104 0.3277 0.3277 0.4238 0.4238 0.0054 0.1604 0.1604 0.5026
0.5026 0.4156 0.4156 0.2818 0.2818 0.1864 0.1864 0.4484 0.3727 0.3350
0.2645 0.2645 0.2957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2880.15576824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 91.50619266
PAW double counting = 6904559.41007111 -6904003.29564169
entropy T*S EENTRO = -0.01992556
eigenvalues EBANDS = -583.18397039
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1297.25317946 eV
energy without entropy = 1297.27310502 energy(sigma->0) = 1297.25982131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) : 0.4441905E+03 (-0.3572591E+01)
number of electron 135.9999989 magnetization -13.9883684
augmentation part -7.6675705 magnetization -21.6161539
Broyden mixing:
rms(total) = 0.37797E+02 rms(broyden)= 0.37797E+02
rms(prec ) = 0.37842E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6800
2.5845 2.0368 2.0368 1.9636 1.9636 1.3061 1.3061 1.1631 1.1631 0.6237
0.7804 0.7804 0.7739 0.2042 0.5453 0.5453 0.5792 0.5792 0.6010 0.6010
0.3419 0.3419 0.5089 0.5089 0.4238 0.4238 0.0051 0.1453 0.1453 0.5006
0.5006 0.4165 0.4165 0.2106 0.2106 0.2771 0.2771 0.4487 0.1496 0.3716
0.3348 0.2564 0.2722 0.2942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2867.61738101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.94176539
PAW double counting = 6875473.57706117 -6874425.44078671
entropy T*S EENTRO = 0.01101513
eigenvalues EBANDS = -598.02024169
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1741.44365385 eV
energy without entropy = 1741.43263872 energy(sigma->0) = 1741.43998214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.5181213E+03 (-0.3718226E+01)
number of electron 135.9999988 magnetization -15.7131860
augmentation part -7.6846699 magnetization -23.6449556
Broyden mixing:
rms(total) = 0.46817E+02 rms(broyden)= 0.46817E+02
rms(prec ) = 0.46853E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6319
2.5983 1.5429 1.9888 1.7722 1.2545 1.2545 1.1470 1.1470 0.7413 0.7413
0.5512 0.5512 0.2146 0.5560 0.5560 0.5954 0.5954 0.1198 0.1198 0.4180
0.4180 0.5346 0.5346 0.4682 0.4682 0.4999 0.2453 0.2453 0.4181 0.4181
0.4464 0.3827 0.3827 0.2732 0.2732 0.3369 0.2283 0.2283 0.0039 0.0039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2867.18524926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 39.22544526
PAW double counting = 6905822.26010045 -6905279.88804796
entropy T*S EENTRO = 0.00589342
eigenvalues EBANDS = -604.08802195
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1223.32234153 eV
energy without entropy = 1223.31644812 energy(sigma->0) = 1223.32037706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 2288
total energy-change (2. order) :-0.1063246E+05 (-0.1070320E+05)
number of electron 135.9999983 magnetization -15.7098794
augmentation part -7.2935804 magnetization -39.8849536
Broyden mixing:
rms(total) = 0.12620E+04 rms(broyden)= 0.12620E+04
rms(prec ) = 0.12620E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6164
2.5985 1.5406 1.9868 1.7723 1.2548 1.2548 1.1474 1.1474 0.7409 0.7409
0.5512 0.5512 0.2139 0.5560 0.5560 0.5958 0.5958 0.1196 0.1196 0.4174
0.4174 0.5347 0.5347 0.4693 0.4693 0.4988 0.2443 0.2443 0.4191 0.4191
0.4466 0.3831 0.3831 0.2732 0.2732 0.3369 0.2285 0.2285 0.0000 0.0039
0.0039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2898.22377914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 92.05799959
PAW double counting = 6604646.48876876 -6603576.79387679
entropy T*S EENTRO = -0.01754673
eigenvalues EBANDS = -11785.64031535
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9409.13652809 eV
energy without entropy = -9409.11898136 energy(sigma->0) = -9409.13067918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.4043107E+04 (-0.1350090E+04)
number of electron 135.9999985 magnetization -15.4983658
augmentation part -7.5261872 magnetization -29.5479331
Broyden mixing:
rms(total) = 0.14644E+04 rms(broyden)= 0.14644E+04
rms(prec ) = 0.14644E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6018
2.5993 1.5383 1.9870 1.7723 1.2532 1.2532 1.1491 1.1491 0.7412 0.7412
0.5524 0.5524 0.2116 0.5562 0.5562 0.5958 0.5958 0.1199 0.1199 0.4175
0.4175 0.5347 0.5347 0.4691 0.4691 0.4984 0.2446 0.2446 0.4186 0.4186
0.4467 0.3843 0.3843 0.2728 0.2728 0.3368 0.2286 0.2286 0.0038 0.0038
0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 332.90443388
-Hartree energ DENC = -2898.29679583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.24158160
PAW double counting = 6604212.04397351 -6603134.05808374
entropy T*S EENTRO = -0.03343532
eigenvalues EBANDS = -7752.91889077
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5366.02942897 eV
energy without entropy = -5365.99599365 energy(sigma->0) = -5366.01828386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
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| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
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| 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 |
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| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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