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 2025.04.26 23:52:33
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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 = 1
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 0.82 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE B 06Sep2000
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 B 06Sep2000
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 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 = 22.11
optimisation between [QCUT,QGAM] = [ 10.17, 20.34] = [ 28.97,115.86] Ry
Optimized for a Real-space Cutoff 1.19 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.171 53.033 0.46E-03 0.34E-03 0.19E-06
0 7 10.171 34.740 0.46E-03 0.33E-03 0.19E-06
1 7 10.171 30.949 0.41E-03 0.76E-03 0.13E-06
1 7 10.171 19.518 0.38E-03 0.69E-03 0.12E-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 B 06Sep2000 :
energy of atom 3 EATOM= -71.1703
kinetic energy error for atom= 0.0020 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 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 0.952 0.243 0.136- 15 1.97 16 2.56
2 0.289 0.240 0.439- 9 0.29 16 1.70 22 2.16 3 2.25
3 0.325 0.152 0.471- 37 0.71 22 0.96 10 1.86 24 1.96 9 2.16 2 2.25
4 0.563 0.383 0.181- 31 1.55 13 2.02 7 2.59
5 0.488 0.624 0.902-
6 0.276 0.726 0.388-
7 0.323 0.316 0.054- 36 0.86 4 2.59
8 0.866 0.481 0.215- 14 2.52
9 0.256 0.235 0.443- 2 0.29 16 1.49 22 2.00 3 2.16
10 0.562 0.142 0.419- 24 1.79 3 1.86 12 2.21 22 2.58
11 0.044 0.371 0.534- 14 1.54 20 2.48
12 0.810 0.098 0.463- 27 2.04 10 2.21 23 2.23
13 0.769 0.334 0.208- 14 1.83 20 1.88 4 2.02
14 0.898 0.386 0.351- 11 1.54 13 1.83 31 2.26 8 2.52
15 0.909 0.212 0.810- 34 1.38 28 1.62 1 1.97 16 2.10
16 0.088 0.248 0.567- 9 1.49 2 1.70 15 2.10 1 2.56
17 0.739 0.704 0.554- 18 1.55 19 1.67
18 0.698 0.647 0.475- 17 1.55
19 0.762 0.758 0.731- 17 1.67
20 0.873 0.342 0.896- 13 1.88 11 2.48
21 0.314 0.523 0.671-
22 0.232 0.158 0.356- 37 0.48 3 0.96 35 1.35 9 2.00 24 2.02 2 2.16 10 2.58
23 0.048 0.077 0.675- 28 2.12 12 2.23
24 0.424 0.121 0.169- 37 1.66 10 1.79 3 1.96 22 2.02 26 2.13
25 0.301 0.846 0.260-
26 0.641 0.151 0.967- 24 2.13
27 0.782 0.085 0.094- 12 2.04
28 0.968 0.151 0.818- 15 1.62 23 2.12
29 0.324 0.011 0.284-
30 0.598 0.994 0.857-
31 0.619 0.412 0.418- 4 1.55 14 2.26
32 0.382 0.181 0.764-
33 0.497 0.204 0.218-
34 0.734 0.200 0.783- 15 1.38
35 0.119 0.118 0.345- 22 1.35
36 0.294 0.348 0.014- 7 0.86
37 0.295 0.158 0.349- 22 0.48 3 0.71 24 1.66
38 0.839 0.023 0.723-
-----------------------------------------------------------------------------
| |
| 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 = 5.4186300000
B/A-ratio = 1.4142135558
C/A-ratio = 4.6739120405
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 5.4186300000)
A2 = ( 7.6631000000, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 25.3262000000, 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 .
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 : 1051.6326
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 5.418630000 0.000000000 0.000000000 0.184548493
length of vectors
7.663100000 25.326200000 5.418630000 0.130495491 0.039484802 0.184548493
position of ions in fractional coordinates (direct lattice)
0.951644170 0.243467170 0.135908400
0.289035760 0.240077420 0.439282730
0.324509840 0.151966940 0.470702070
0.562902430 0.382784450 0.180731460
0.488142410 0.624288230 0.902008670
0.275891090 0.725816620 0.388401090
0.322966830 0.316141150 0.053831260
0.865901600 0.481170560 0.214876770
0.256113050 0.234678860 0.443113130
0.561707850 0.141527970 0.418888750
0.043817280 0.371272030 0.533629010
0.809646260 0.097586110 0.463181510
0.769370880 0.333641290 0.207863190
0.898136690 0.386323860 0.350854580
0.908833430 0.211891370 0.809653130
0.087724640 0.247592470 0.567036210
0.739222090 0.704345160 0.553873100
0.698138700 0.646831790 0.475086530
0.762404940 0.757903290 0.730532490
0.872553570 0.341693880 0.895585790
0.314267800 0.522988080 0.671085870
0.232074970 0.158401730 0.355787670
0.048366160 0.076511770 0.675385940
0.423963010 0.121378630 0.169247340
0.301112700 0.845942490 0.259559700
0.641190960 0.150663560 0.967235170
0.782241010 0.085119700 0.094087680
0.968246500 0.150708020 0.818356690
0.324326710 0.010957110 0.283750220
0.597509240 0.993914340 0.857340210
0.619422710 0.412072020 0.418475980
0.381944010 0.180508410 0.764033040
0.497049690 0.203815690 0.218326790
0.734202480 0.199917960 0.782776990
0.118835840 0.117670560 0.345077490
0.294224280 0.348013230 0.014442210
0.295005120 0.157606110 0.348781000
0.839360380 0.022861460 0.723241680
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
36 36
37 37
38 38
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 3
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.061516164 0.000000000 0.000000000 0.333333333
Length of vectors
0.065247746 0.039484802 0.061516164
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 0.333333 2.000000
0.500000 0.000000 0.333333 2.000000
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 0.061516 2.000000
0.065248 0.000000 0.061516 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 93
number of dos NEDOS = 301 number of ions NIONS = 38
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 141120
max r-space proj IRMAX = 1528 max aug-charges IRDMAX= 4686
dimension x,y,z NGX = 40 NGY = 126 NGZ = 28
dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 56
support grid NGXF= 80 NGYF= 252 NGZF= 56
ions per type = 24 6 1 7
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.59 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 17.18 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 = 1 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 41.30 8.84*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 -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 10.81 1.00
Ionic Valenz
ZVAL = 4.00 6.00 3.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.82 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 142.0000 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 = 0.27E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 27.67 186.76
Fermi-wavevector in a.u.,A,eV,Ry = 0.839878 1.587140 9.597485 0.705395
Thomas-Fermi vector in A = 1.954169
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
non-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 22
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 : 1051.63
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 5.418630000 0.000000000 0.000000000 0.184548493
length of vectors
7.663100000 25.326200000 5.418630000 0.130495491 0.039484802 0.184548493
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.167
0.06524775 0.00000000 0.00000000 0.167
0.00000000 0.00000000 0.06151616 0.333
0.06524775 0.00000000 0.06151616 0.333
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.167
0.50000000 0.00000000 0.00000000 0.167
0.00000000 0.00000000 0.33333333 0.333
0.50000000 0.00000000 0.33333333 0.333
position of ions in fractional coordinates (direct lattice)
0.95164417 0.24346717 0.13590840
0.28903576 0.24007742 0.43928273
0.32450984 0.15196694 0.47070207
0.56290243 0.38278445 0.18073146
0.48814241 0.62428823 0.90200867
0.27589109 0.72581662 0.38840109
0.32296683 0.31614115 0.05383126
0.86590160 0.48117056 0.21487677
0.25611305 0.23467886 0.44311313
0.56170785 0.14152797 0.41888875
0.04381728 0.37127203 0.53362901
0.80964626 0.09758611 0.46318151
0.76937088 0.33364129 0.20786319
0.89813669 0.38632386 0.35085458
0.90883343 0.21189137 0.80965313
0.08772464 0.24759247 0.56703621
0.73922209 0.70434516 0.55387310
0.69813870 0.64683179 0.47508653
0.76240494 0.75790329 0.73053249
0.87255357 0.34169388 0.89558579
0.31426780 0.52298808 0.67108587
0.23207497 0.15840173 0.35578767
0.04836616 0.07651177 0.67538594
0.42396301 0.12137863 0.16924734
0.30111270 0.84594249 0.25955970
0.64119096 0.15066356 0.96723517
0.78224101 0.08511970 0.09408768
0.96824650 0.15070802 0.81835669
0.32432671 0.01095711 0.28375022
0.59750924 0.99391434 0.85734021
0.61942271 0.41207202 0.41847598
0.38194401 0.18050841 0.76403304
0.49704969 0.20381569 0.21832679
0.73420248 0.19991796 0.78277699
0.11883584 0.11767056 0.34507749
0.29422428 0.34801323 0.01444221
0.29500512 0.15760611 0.34878100
0.83936038 0.02286146 0.72324168
position of ions in cartesian coordinates (Angst):
7.29254444 6.16609824 0.73643733
2.21490993 6.08024875 2.38031058
2.48675135 3.84874512 2.55056036
4.31357761 9.69447554 0.97931691
3.74068410 15.81084857 4.88765124
2.11418101 18.38217688 2.10460180
2.47492711 8.00665399 0.29169168
6.63549055 12.18622184 1.16433771
1.96261991 5.94352374 2.40106610
4.30442343 3.58436567 2.26980315
0.33577620 9.40290969 2.89153816
6.20440026 2.47148534 2.50980923
5.89576599 8.44986604 1.12633372
6.88251127 9.78411534 1.90115115
6.96448146 5.36640321 4.38721074
0.67224269 6.27057641 3.07255942
5.66473280 17.83838639 3.00123340
5.34990667 16.38179128 2.57431812
5.84238530 19.19481030 3.95848527
6.68646526 8.65380754 4.85284803
2.40826558 13.24530071 3.63636603
1.77841370 4.01171389 1.92788174
0.37063472 1.93775239 3.65966652
3.24887094 3.07405946 0.91708871
2.30745673 21.42450869 1.40645798
4.91351045 3.81573545 5.24108951
5.99439108 2.15575855 0.50982633
7.41976975 3.81686146 4.43437211
2.48534801 0.27750196 1.53753745
4.57877306 25.17207336 4.64560938
4.74669817 10.43621839 2.26756650
2.92687514 4.57159209 4.14001235
3.80894148 5.16187693 1.18303209
5.62626702 5.06316224 4.24157888
0.91065093 2.98014814 1.86984724
2.25467008 8.81385267 0.07825699
2.26065374 3.99156386 1.88991519
6.43210253 0.57899391 3.91897906
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 19131
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 19076
k-point 3 : 0.0000 0.0000 0.3333 plane waves: 19122
k-point 4 : 0.5000 0.0000 0.3333 plane waves: 19062
maximum and minimum number of plane-waves per node : 19131 19062
maximum number of plane-waves: 19131
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 8
IXMIN= -12 IYMIN= -41 IZMIN= -9
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 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 36 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 120050. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3679. kBytes
fftplans : 13813. kBytes
grid : 33921. kBytes
one-center: 116. kBytes
wavefun : 38521. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 17
(NGX = 80 NGY =252 NGZ = 56)
gives a total of 35275 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 142.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1447
Maximum index for augmentation-charges 1546 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.174
Maximum number of real-space cells 3x 1x 5
Maximum number of reciprocal cells 2x 6x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 753
total energy-change (2. order) : 0.1581548E+04 (-0.4683174E+04)
number of electron 142.0000000 magnetization
augmentation part 142.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -10757.58069931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -46.35409400
PAW double counting = 4252.70610966 -3840.46619439
entropy T*S EENTRO = -0.01903905
eigenvalues EBANDS = -172.38078042
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1581.54779505 eV
energy without entropy = 1581.56683410 energy(sigma->0) = 1581.55414140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1047
total energy-change (2. order) :-0.8472150E+03 (-0.8011514E+03)
number of electron 142.0000000 magnetization
augmentation part 142.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -10757.58069931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -46.35409400
PAW double counting = 4252.70610966 -3840.46619439
entropy T*S EENTRO = 0.01593249
eigenvalues EBANDS = -1019.63079676
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 734.33275024 eV
energy without entropy = 734.31681775 energy(sigma->0) = 734.32743941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1290
total energy-change (2. order) :-0.1956508E+03 (-0.1835020E+03)
number of electron 142.0000000 magnetization
augmentation part 142.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -10757.58069931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -46.35409400
PAW double counting = 4252.70610966 -3840.46619439
entropy T*S EENTRO = 0.00491421
eigenvalues EBANDS = -1215.27061789
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 538.68191084 eV
energy without entropy = 538.67699663 energy(sigma->0) = 538.68027277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1074
total energy-change (2. order) :-0.1521131E+02 (-0.1433777E+02)
number of electron 142.0000000 magnetization
augmentation part 142.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -10757.58069931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -46.35409400
PAW double counting = 4252.70610966 -3840.46619439
entropy T*S EENTRO = 0.00577986
eigenvalues EBANDS = -1230.48278952
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 523.47060486 eV
energy without entropy = 523.46482500 energy(sigma->0) = 523.46867824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1155
total energy-change (2. order) :-0.7418143E+00 (-0.7276036E+00)
number of electron 141.9999944 magnetization
augmentation part -1.6588448 magnetization
Broyden mixing:
rms(total) = 0.13321E+03 rms(broyden)= 0.13321E+03
rms(prec ) = 0.13327E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -10757.58069931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -46.35409400
PAW double counting = 4252.70610966 -3840.46619439
entropy T*S EENTRO = 0.01192942
eigenvalues EBANDS = -1231.23075338
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 522.72879055 eV
energy without entropy = 522.71686114 energy(sigma->0) = 522.72481408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) :-0.2240881E+03 (-0.3133236E+03)
number of electron 141.9999973 magnetization
augmentation part -7.4099604 magnetization
Broyden mixing:
rms(total) = 0.25246E+02 rms(broyden)= 0.25245E+02
rms(prec ) = 0.28256E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8560
0.8560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -11521.44642007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -28.68344101
PAW double counting = 2048804.06467392 -2048398.60290368
entropy T*S EENTRO = 0.00262029
eigenvalues EBANDS = -702.33631863
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 298.64070338 eV
energy without entropy = 298.63808310 energy(sigma->0) = 298.63982996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1437
total energy-change (2. order) :-0.8105479E+03 (-0.2511358E+04)
number of electron 141.9999983 magnetization
augmentation part 0.2044633 magnetization
Broyden mixing:
rms(total) = 0.23740E+02 rms(broyden)= 0.23740E+02
rms(prec ) = 0.28418E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6544
0.9467 0.3621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -9914.00561354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -49.60774847
PAW double counting = 1448004.72805526 -1447596.70274527
entropy T*S EENTRO = -0.02407928
eigenvalues EBANDS = -3101.93758606
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -511.90722480 eV
energy without entropy = -511.88314552 energy(sigma->0) = -511.89919837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1089
total energy-change (2. order) : 0.9308638E+03 (-0.3659727E+03)
number of electron 141.9999969 magnetization
augmentation part 1.2879158 magnetization
Broyden mixing:
rms(total) = 0.25797E+02 rms(broyden)= 0.25797E+02
rms(prec ) = 0.27507E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6611
1.1200 0.4316 0.4316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -10443.68172127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -51.43679936
PAW double counting = 1626734.92507380 -1626325.03631307
entropy T*S EENTRO = -0.03305554
eigenvalues EBANDS = -1641.42314587
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 418.95653125 eV
energy without entropy = 418.98958680 energy(sigma->0) = 418.96754977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1038
total energy-change (2. order) : 0.2103514E+03 (-0.1434684E+03)
number of electron 141.9999975 magnetization
augmentation part 0.2571008 magnetization
Broyden mixing:
rms(total) = 0.21159E+02 rms(broyden)= 0.21159E+02
rms(prec ) = 0.21446E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5200
1.1139 0.4488 0.4488 0.0686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -10953.39065780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -42.12965631
PAW double counting = 1852802.79239157 -1852395.63964451
entropy T*S EENTRO = -0.01107992
eigenvalues EBANDS = -927.95589797
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 629.30794764 eV
energy without entropy = 629.31902756 energy(sigma->0) = 629.31164095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1002
total energy-change (2. order) :-0.5474690E+02 (-0.4423810E+02)
number of electron 141.9999970 magnetization
augmentation part -0.3874934 magnetization
Broyden mixing:
rms(total) = 0.16399E+02 rms(broyden)= 0.16399E+02
rms(prec ) = 0.16916E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4202
1.1032 0.4523 0.4523 0.0796 0.0134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -10957.80982186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -42.17942376
PAW double counting = 1852640.97254850 -1852233.81217775
entropy T*S EENTRO = -0.01207684
eigenvalues EBANDS = -978.24049030
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 574.56105056 eV
energy without entropy = 574.57312741 energy(sigma->0) = 574.56507618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1002
total energy-change (2. order) : 0.1582743E+02 (-0.4555816E+01)
number of electron 141.9999969 magnetization
augmentation part -0.5229295 magnetization
Broyden mixing:
rms(total) = 0.19286E+02 rms(broyden)= 0.19286E+02
rms(prec ) = 0.19527E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3787
1.0942 0.4561 0.4561 0.1017 0.1017 0.0622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -10920.34722532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -41.60508284
PAW double counting = 1813055.12052803 -1812648.14958647
entropy T*S EENTRO = 0.00745211
eigenvalues EBANDS = -1000.28009623
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 590.38848185 eV
energy without entropy = 590.38102975 energy(sigma->0) = 590.38599782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 930
total energy-change (2. order) : 0.2274075E+01 (-0.4283409E+00)
number of electron 141.9999968 magnetization
augmentation part -0.5951019 magnetization
Broyden mixing:
rms(total) = 0.19779E+02 rms(broyden)= 0.19779E+02
rms(prec ) = 0.19985E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4506
1.0055 0.4327 0.4574 0.4574 0.3341 0.3341 0.1332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -10918.15664766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -41.51850331
PAW double counting = 1832599.40747668 -1832192.36975493
entropy T*S EENTRO = 0.01113095
eigenvalues EBANDS = -1000.35363755
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 592.66255675 eV
energy without entropy = 592.65142580 energy(sigma->0) = 592.65884644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 921
total energy-change (2. order) : 0.6097897E+01 (-0.4855910E+01)
number of electron 141.9999972 magnetization
augmentation part -0.4545061 magnetization
Broyden mixing:
rms(total) = 0.23969E+02 rms(broyden)= 0.23969E+02
rms(prec ) = 0.24081E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4748
0.6601 1.0037 0.4451 0.4451 0.4397 0.4397 0.2179 0.1470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -10928.73831173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -40.15724207
PAW double counting = 1636631.96818540 -1636225.95438749
entropy T*S EENTRO = 0.01339091
eigenvalues EBANDS = -984.01367360
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 598.76045400 eV
energy without entropy = 598.74706308 energy(sigma->0) = 598.75599036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 948
total energy-change (2. order) :-0.1204403E+02 (-0.1264731E+01)
number of electron 141.9999973 magnetization
augmentation part -0.3829974 magnetization
Broyden mixing:
rms(total) = 0.28006E+02 rms(broyden)= 0.28006E+02
rms(prec ) = 0.28169E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4842
0.9182 0.5376 0.5376 0.5000 0.5000 0.4323 0.4323 0.3581 0.1413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -10920.73988236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -39.73094194
PAW double counting = 1514929.25476489 -1514523.62899141
entropy T*S EENTRO = -0.03579121
eigenvalues EBANDS = -1004.04522725
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 586.71642328 eV
energy without entropy = 586.75221450 energy(sigma->0) = 586.72835369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 915
total energy-change (2. order) : 0.1327186E+02 (-0.1415607E+01)
number of electron 141.9999971 magnetization
augmentation part -0.5563988 magnetization
Broyden mixing:
rms(total) = 0.24544E+02 rms(broyden)= 0.24544E+02
rms(prec ) = 0.24725E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5933
1.1908 0.6512 0.6512 0.7026 0.7026 0.5742 0.5742 0.3731 0.3731 0.1405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -10921.76457734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -40.30802069
PAW double counting = 1609396.49379624 -1608989.99647352
entropy T*S EENTRO = -0.02700062
eigenvalues EBANDS = -990.05193224
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 599.98828440 eV
energy without entropy = 600.01528502 energy(sigma->0) = 599.99728461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 948
total energy-change (2. order) :-0.5284908E+02 (-0.6277263E+01)
number of electron 141.9999973 magnetization
augmentation part -0.1986816 magnetization
Broyden mixing:
rms(total) = 0.28909E+02 rms(broyden)= 0.28909E+02
rms(prec ) = 0.29246E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5802
1.3633 0.6897 0.6897 0.6055 0.6055 0.7486 0.6177 0.3803 0.3803 0.1402
0.1610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -10906.95405529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -39.40302491
PAW double counting = 1491630.52961187 -1491225.17415486
entropy T*S EENTRO = 0.01810963
eigenvalues EBANDS = -1057.51977332
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 547.13920569 eV
energy without entropy = 547.12109606 energy(sigma->0) = 547.13316915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 849
total energy-change (2. order) :-0.2693995E+02 (-0.4000532E+01)
number of electron 141.9999973 magnetization
augmentation part 0.1716512 magnetization
Broyden mixing:
rms(total) = 0.35720E+02 rms(broyden)= 0.35720E+02
rms(prec ) = 0.36103E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5968
1.6130 0.7340 0.7340 0.8615 0.6464 0.6464 0.4957 0.3853 0.3853 0.1405
0.2596 0.2596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -10895.89718201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -38.07557169
PAW double counting = 1444331.26189283 -1443926.61036425
entropy T*S EENTRO = -0.03177977
eigenvalues EBANDS = -1096.09023281
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 520.19925487 eV
energy without entropy = 520.23103465 energy(sigma->0) = 520.20984813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 897
total energy-change (2. order) :-0.8108143E+02 (-0.5151156E+01)
number of electron 141.9999974 magnetization
augmentation part 0.4606520 magnetization
Broyden mixing:
rms(total) = 0.42515E+02 rms(broyden)= 0.42515E+02
rms(prec ) = 0.43077E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5855
1.7552 0.7491 0.7491 0.8783 0.6424 0.6424 0.5023 0.3797 0.3797 0.2876
0.2876 0.1404 0.2174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -10905.05058222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -34.57595554
PAW double counting = 1405232.80634889 -1404829.70898836
entropy T*S EENTRO = 0.01058543
eigenvalues EBANDS = -1170.00607839
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 439.11782237 eV
energy without entropy = 439.10723694 energy(sigma->0) = 439.11429389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 876
total energy-change (2. order) : 0.4668252E+01 (-0.4342143E+00)
number of electron 141.9999975 magnetization
augmentation part 0.4867125 magnetization
Broyden mixing:
rms(total) = 0.42376E+02 rms(broyden)= 0.42376E+02
rms(prec ) = 0.42906E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5440
1.7040 0.7413 0.7413 0.8571 0.6298 0.6298 0.5284 0.3753 0.3753 0.3099
0.3099 0.1404 0.2160 0.0570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -10904.96397935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -34.74582845
PAW double counting = 1410552.29438677 -1410149.12327757
entropy T*S EENTRO = -0.00351564
eigenvalues EBANDS = -1165.31420395
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 443.78607438 eV
energy without entropy = 443.78959002 energy(sigma->0) = 443.78724626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 957
total energy-change (2. order) :-0.9768188E+01 (-0.1049661E+01)
number of electron 141.9999975 magnetization
augmentation part 0.5249426 magnetization
Broyden mixing:
rms(total) = 0.44376E+02 rms(broyden)= 0.44376E+02
rms(prec ) = 0.44967E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5740
1.2149 1.2149 0.9355 0.7173 0.7173 0.6699 0.6699 0.4691 0.4691 0.3582
0.3582 0.1405 0.2449 0.2151 0.2151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -10871.36704603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -35.29803622
PAW double counting = 1384971.48037150 -1384568.11977366
entropy T*S EENTRO = 0.01524949
eigenvalues EBANDS = -1208.33537100
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 434.01788665 eV
energy without entropy = 434.00263716 energy(sigma->0) = 434.01280349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 921
total energy-change (2. order) : 0.1581484E+03 (-0.7124536E+01)
number of electron 141.9999970 magnetization
augmentation part -0.2170458 magnetization
Broyden mixing:
rms(total) = 0.21743E+02 rms(broyden)= 0.21743E+02
rms(prec ) = 0.22018E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6526
1.7373 1.7373 0.7685 0.7685 0.9130 0.7763 0.7763 0.5007 0.4570 0.4570
0.3668 0.3668 0.1405 0.2574 0.2092 0.2092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -10877.36289855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -41.94836856
PAW double counting = 1907116.46024563 -1906709.39708089
entropy T*S EENTRO = -0.02550240
eigenvalues EBANDS = -1041.20256899
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 592.16631882 eV
energy without entropy = 592.19182122 energy(sigma->0) = 592.17481962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 948
total energy-change (2. order) :-0.8570626E+02 (-0.3021044E+02)
number of electron 141.9999937 magnetization
augmentation part -1.5422569 magnetization
Broyden mixing:
rms(total) = 0.16685E+02 rms(broyden)= 0.16684E+02
rms(prec ) = 0.17812E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6733
1.9945 1.9945 0.7794 0.7794 0.9148 0.8262 0.8262 0.5287 0.4684 0.4684
0.3722 0.3722 0.1405 0.3161 0.2503 0.2073 0.2073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -10989.82552248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -40.78656576
PAW double counting = 2544011.76390234 -2543603.69069514
entropy T*S EENTRO = -0.00987890
eigenvalues EBANDS = -1016.63367660
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 506.46005603 eV
energy without entropy = 506.46993493 energy(sigma->0) = 506.46334900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1092
total energy-change (2. order) :-0.2986997E+03 (-0.8569340E+02)
number of electron 141.9999939 magnetization
augmentation part -5.4376056 magnetization
Broyden mixing:
rms(total) = 0.33558E+02 rms(broyden)= 0.33557E+02
rms(prec ) = 0.36152E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6347
1.9622 1.9622 0.7770 0.7770 0.8680 0.7931 0.7931 0.5358 0.4419 0.4419
0.3785 0.3785 0.2068 0.2068 0.3258 0.1405 0.2175 0.2175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -11132.67727010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -33.32744654
PAW double counting = 3414645.91078893 -3414236.89297798
entropy T*S EENTRO = 0.00785830
eigenvalues EBANDS = -1180.90312644
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 207.76031874 eV
energy without entropy = 207.75246044 energy(sigma->0) = 207.75769931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1146
total energy-change (2. order) : 0.4763635E+02 (-0.3385109E+02)
number of electron 141.9999970 magnetization
augmentation part -5.4268218 magnetization
Broyden mixing:
rms(total) = 0.33763E+02 rms(broyden)= 0.33762E+02
rms(prec ) = 0.36273E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6004
1.9566 1.9566 0.7768 0.7768 0.8690 0.7916 0.7916 0.5261 0.4408 0.4408
0.3786 0.3786 0.3430 0.2067 0.2067 0.2364 0.1405 0.1396 0.0509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -11037.73256539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -35.03947854
PAW double counting = 3344974.91688137 -3344564.94422323
entropy T*S EENTRO = -0.05655137
eigenvalues EBANDS = -1227.38989036
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 255.39666505 eV
energy without entropy = 255.45321642 energy(sigma->0) = 255.41551551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1038
total energy-change (2. order) : 0.3636389E+02 (-0.3038074E+01)
number of electron 141.9999943 magnetization
augmentation part -4.6947187 magnetization
Broyden mixing:
rms(total) = 0.32294E+02 rms(broyden)= 0.32293E+02
rms(prec ) = 0.34626E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5917
1.9789 1.9789 0.7773 0.7773 0.7903 0.7903 0.7791 0.6874 0.4445 0.4445
0.3722 0.3722 0.3305 0.2071 0.2071 0.1653 0.2448 0.1405 0.1730 0.1730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -11022.46376863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -35.83414490
PAW double counting = 3288040.53290658 -3287630.57776144
entropy T*S EENTRO = -0.08851600
eigenvalues EBANDS = -1205.45065728
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 291.76055090 eV
energy without entropy = 291.84906690 energy(sigma->0) = 291.79005624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 957
total energy-change (2. order) :-0.9362943E+02 (-0.3740516E+01)
number of electron 141.9999922 magnetization
augmentation part -4.5839229 magnetization
Broyden mixing:
rms(total) = 0.37578E+02 rms(broyden)= 0.37578E+02
rms(prec ) = 0.40263E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5668
1.9925 1.9925 0.7781 0.7781 0.7976 0.7976 0.8028 0.6680 0.4419 0.4419
0.3754 0.3754 0.2072 0.2072 0.2827 0.1405 0.2315 0.2315 0.1607 0.0998
0.0998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -11052.42887196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -33.73807277
PAW double counting = 3469699.29248160 -3469288.35549099
entropy T*S EENTRO = -0.04206077
eigenvalues EBANDS = -1272.23935254
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 198.13112515 eV
energy without entropy = 198.17318592 energy(sigma->0) = 198.14514541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.2147426E+02 (-0.1309840E+01)
number of electron 141.9999917 magnetization
augmentation part -4.5965388 magnetization
Broyden mixing:
rms(total) = 0.39094E+02 rms(broyden)= 0.39094E+02
rms(prec ) = 0.41832E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5477
1.9935 1.9935 0.7781 0.7781 0.7977 0.7977 0.7996 0.6741 0.4418 0.4418
0.3758 0.3758 0.2071 0.2071 0.2761 0.2449 0.2449 0.1405 0.1706 0.1439
0.0834 0.0834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -11066.10855134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -33.06449872
PAW double counting = 3545765.13870090 -3545353.04780500
entropy T*S EENTRO = 0.06573515
eigenvalues EBANDS = -1281.96920834
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 176.65686521 eV
energy without entropy = 176.59113007 energy(sigma->0) = 176.63495350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 966
total energy-change (2. order) :-0.1709552E+01 (-0.9227802E-01)
number of electron 141.9999916 magnetization
augmentation part -4.5971523 magnetization
Broyden mixing:
rms(total) = 0.39180E+02 rms(broyden)= 0.39180E+02
rms(prec ) = 0.41914E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5304
1.9502 1.9502 0.7756 0.7756 0.7770 0.7770 0.7056 0.7056 0.4228 0.4228
0.3636 0.3636 0.3516 0.3516 0.2340 0.2609 0.2061 0.2061 0.1405 0.1578
0.1578 0.1146 0.0280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -11066.25687668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -33.05152803
PAW double counting = 3546209.92223195 -3545797.91840355
entropy T*S EENTRO = 0.06505667
eigenvalues EBANDS = -1283.45565996
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 174.94731297 eV
energy without entropy = 174.88225630 energy(sigma->0) = 174.92562741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 975
total energy-change (2. order) : 0.8150856E+02 (-0.3672949E+01)
number of electron 141.9999922 magnetization
augmentation part -4.2723057 magnetization
Broyden mixing:
rms(total) = 0.35718E+02 rms(broyden)= 0.35718E+02
rms(prec ) = 0.38021E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5283
1.8755 1.8755 0.7708 0.7708 0.7753 0.7753 0.7665 0.3276 0.4096 0.4096
0.5031 0.5031 0.4430 0.4430 0.3745 0.3745 0.2532 0.2075 0.2075 0.1405
0.1704 0.1704 0.1011 0.0315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -10999.68164475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -34.99917700
PAW double counting = 3441694.59809436 -3441283.93689626
entropy T*S EENTRO = 0.01833427
eigenvalues EBANDS = -1265.18533463
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 256.45586857 eV
energy without entropy = 256.43753430 energy(sigma->0) = 256.44975715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1065
total energy-change (2. order) : 0.9424942E+02 (-0.4101490E+01)
number of electron 141.9999922 magnetization
augmentation part -3.8031654 magnetization
Broyden mixing:
rms(total) = 0.30437E+02 rms(broyden)= 0.30437E+02
rms(prec ) = 0.32214E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5110
1.8822 1.8822 0.7713 0.7713 0.7720 0.7720 0.7546 0.5150 0.5150 0.4093
0.4093 0.4454 0.4454 0.3735 0.3735 0.2997 0.2539 0.2074 0.2074 0.1405
0.1697 0.1697 0.1009 0.1019 0.0314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -10957.02850565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -37.68633022
PAW double counting = 3211935.62326141 -3211524.99027187
entropy T*S EENTRO = -0.01599918
eigenvalues EBANDS = -1210.83935597
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 350.70529107 eV
energy without entropy = 350.72129026 energy(sigma->0) = 350.71062414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 939
total energy-change (2. order) :-0.2156484E+02 (-0.6751246E+00)
number of electron 141.9999919 magnetization
augmentation part -3.7289834 magnetization
Broyden mixing:
rms(total) = 0.31167E+02 rms(broyden)= 0.31167E+02
rms(prec ) = 0.33095E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5251
1.7666 1.7666 0.7584 0.7584 0.8146 0.7749 0.7749 0.6265 0.6265 0.4226
0.4690 0.4690 0.4480 0.4480 0.3756 0.3756 0.3510 0.3510 0.2072 0.2072
0.2551 0.1405 0.1660 0.1660 0.1026 0.0313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -10961.78159348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -37.45709572
PAW double counting = 3269641.29853411 -3269230.55238650
entropy T*S EENTRO = -0.00754374
eigenvalues EBANDS = -1228.00196035
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 329.14044690 eV
energy without entropy = 329.14799064 energy(sigma->0) = 329.14296148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) : 0.5050333E+02 (-0.2632689E+01)
number of electron 141.9999949 magnetization
augmentation part -2.7567454 magnetization
Broyden mixing:
rms(total) = 0.30213E+02 rms(broyden)= 0.30213E+02
rms(prec ) = 0.31523E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5424
1.4554 1.4554 1.0936 1.0936 0.7952 0.7952 0.7927 0.7927 0.7760 0.4681
0.4719 0.4719 0.4735 0.4735 0.4467 0.4467 0.3708 0.3708 0.2073 0.2073
0.3231 0.2573 0.1405 0.1662 0.1662 0.1026 0.0313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -10905.87270940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -39.51061347
PAW double counting = 3258973.89700484 -3258562.71480244
entropy T*S EENTRO = 0.02128415
eigenvalues EBANDS = -1231.81887833
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 379.64377793 eV
energy without entropy = 379.62249377 energy(sigma->0) = 379.63668321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1065
total energy-change (2. order) :-0.5230347E+02 (-0.3646726E+01)
number of electron 141.9999907 magnetization
augmentation part -3.5423282 magnetization
Broyden mixing:
rms(total) = 0.33219E+02 rms(broyden)= 0.33219E+02
rms(prec ) = 0.35042E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5850
1.5063 1.5063 1.6082 1.6082 0.7821 0.7821 0.4844 0.7164 0.7164 0.7179
0.7179 0.6098 0.6098 0.4965 0.4965 0.2073 0.2073 0.3650 0.3650 0.3493
0.3493 0.3155 0.2569 0.1405 0.1661 0.1661 0.1026 0.0313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -10950.04966310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -37.68111566
PAW double counting = 3439078.83182168 -3438667.63436997
entropy T*S EENTRO = 0.00978395
eigenvalues EBANDS = -1241.77864390
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 327.34030557 eV
energy without entropy = 327.33052162 energy(sigma->0) = 327.33704426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1029
total energy-change (2. order) : 0.9568233E+02 (-0.6497430E+02)
number of electron 141.9999954 magnetization
augmentation part -1.9244103 magnetization
Broyden mixing:
rms(total) = 0.26572E+02 rms(broyden)= 0.26571E+02
rms(prec ) = 0.27149E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5723
1.4768 1.4768 1.3412 1.3412 0.7844 0.7844 0.9358 0.9358 0.8016 0.8016
0.4841 0.5872 0.5872 0.4637 0.4637 0.2073 0.2073 0.3749 0.3749 0.3577
0.3577 0.1405 0.2948 0.2948 0.2559 0.1661 0.1661 0.1026 0.0313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -10841.46501608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -39.29491850
PAW double counting = 3156530.34852271 -3156120.91197325
entropy T*S EENTRO = 0.03366986
eigenvalues EBANDS = -1251.33014102
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 423.02263629 eV
energy without entropy = 422.98896643 energy(sigma->0) = 423.01141300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 879
total energy-change (2. order) :-0.1387673E+03 (-0.2268809E+02)
number of electron 141.9999968 magnetization
augmentation part -0.4059299 magnetization
Broyden mixing:
rms(total) = 0.40367E+02 rms(broyden)= 0.40367E+02
rms(prec ) = 0.41575E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5639
1.4845 1.4845 1.4959 1.4959 0.7850 0.7850 0.8815 0.8815 0.4845 0.6821
0.6821 0.6390 0.6390 0.4765 0.4765 0.3877 0.3877 0.3696 0.3696 0.2073
0.2073 0.2874 0.2874 0.2563 0.1405 0.1661 0.1661 0.1772 0.1026 0.0313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -10913.23528305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -36.84232256
PAW double counting = 3731216.54708154 -3730806.48654382
entropy T*S EENTRO = -0.00270845
eigenvalues EBANDS = -1321.36734417
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 284.25537205 eV
energy without entropy = 284.25808050 energy(sigma->0) = 284.25627487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 927
total energy-change (2. order) : 0.6787165E+02 (-0.4164489E+01)
number of electron 141.9999964 magnetization
augmentation part -0.5713227 magnetization
Broyden mixing:
rms(total) = 0.36728E+02 rms(broyden)= 0.36728E+02
rms(prec ) = 0.37698E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5643
1.5086 1.5086 1.5551 1.5551 0.7858 0.7858 0.9006 0.9006 0.4850 0.6665
0.6665 0.6444 0.6444 0.4736 0.4736 0.2073 0.2073 0.3673 0.3673 0.3765
0.3353 0.3353 0.3112 0.3112 0.1405 0.2564 0.2564 0.1661 0.1661 0.1026
0.0313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -10905.06768760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -38.16832066
PAW double counting = 3530919.37428756 -3530509.87338565
entropy T*S EENTRO = 0.00833079
eigenvalues EBANDS = -1259.78869258
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 352.12702444 eV
energy without entropy = 352.11869365 energy(sigma->0) = 352.12424751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 927
total energy-change (2. order) : 0.5527729E+02 (-0.9863043E+01)
number of electron 141.9999964 magnetization
augmentation part -0.2471021 magnetization
Broyden mixing:
rms(total) = 0.28911E+02 rms(broyden)= 0.28911E+02
rms(prec ) = 0.29545E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5713
1.4972 1.4972 1.6508 1.6508 0.9625 0.9625 0.7894 0.7894 0.4851 0.7031
0.7031 0.5374 0.5374 0.4766 0.4766 0.4632 0.4632 0.2073 0.2073 0.3605
0.3605 0.3759 0.3759 0.3093 0.3093 0.1405 0.2616 0.2616 0.1661 0.1661
0.1026 0.0313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -10879.07466531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -38.41543081
PAW double counting = 3116453.85472157 -3116046.05861148
entropy T*S EENTRO = -0.04012129
eigenvalues EBANDS = -1228.50406875
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 407.40431650 eV
energy without entropy = 407.44443779 energy(sigma->0) = 407.41769027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 948
total energy-change (2. order) :-0.2796498E+02 (-0.3469541E+01)
number of electron 141.9999966 magnetization
augmentation part -0.5830324 magnetization
Broyden mixing:
rms(total) = 0.30668E+02 rms(broyden)= 0.30668E+02
rms(prec ) = 0.31380E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5699
1.4740 1.4740 1.5726 1.5726 1.0846 1.0846 0.7903 0.7903 0.4851 0.7425
0.7425 0.5726 0.5726 0.5147 0.5147 0.4546 0.4546 0.2073 0.2073 0.3771
0.3771 0.3576 0.3576 0.3161 0.3161 0.2940 0.1405 0.2571 0.2370 0.1661
0.1661 0.1026 0.0313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -10903.84672228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -36.52139093
PAW double counting = 3201769.66367383 -3201362.33283845
entropy T*S EENTRO = -0.09719260
eigenvalues EBANDS = -1233.06868556
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 379.43933658 eV
energy without entropy = 379.53652918 energy(sigma->0) = 379.47173412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 903
total energy-change (2. order) : 0.2634109E+01 (-0.1672721E+01)
number of electron 141.9999966 magnetization
augmentation part -0.4114418 magnetization
Broyden mixing:
rms(total) = 0.31140E+02 rms(broyden)= 0.31140E+02
rms(prec ) = 0.31915E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5788
1.4515 1.4515 1.6323 1.6323 1.2109 1.2109 0.7886 0.7886 0.7417 0.7417
0.4851 0.6136 0.6136 0.5574 0.5574 0.4887 0.4887 0.3844 0.3844 0.3647
0.3647 0.2073 0.2073 0.3043 0.3043 0.3025 0.3025 0.1405 0.2562 0.2361
0.1661 0.1661 0.1026 0.0313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -10899.49626136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -36.82885956
PAW double counting = 3226137.49286973 -3225730.12479608
entropy T*S EENTRO = 0.00405329
eigenvalues EBANDS = -1234.61605315
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 382.07344544 eV
energy without entropy = 382.06939215 energy(sigma->0) = 382.07209434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.2388396E+02 (-0.5876232E+01)
number of electron 141.9999957 magnetization
augmentation part -1.8944345 magnetization
Broyden mixing:
rms(total) = 0.31927E+02 rms(broyden)= 0.31927E+02
rms(prec ) = 0.32727E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5718
1.4431 1.4431 1.6562 1.6562 1.2490 1.2490 0.7881 0.7881 0.4851 0.7195
0.7195 0.6193 0.6193 0.5800 0.5800 0.4662 0.4662 0.3669 0.3669 0.2073
0.2073 0.3625 0.3625 0.3514 0.3514 0.2955 0.2955 0.2901 0.2577 0.1405
0.1661 0.1661 0.1026 0.0313 0.1620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -10930.16584431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -34.80480555
PAW double counting = 3284986.37839945 -3284579.64675066
entropy T*S EENTRO = -0.03657588
eigenvalues EBANDS = -1229.17743339
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 358.18948225 eV
energy without entropy = 358.22605813 energy(sigma->0) = 358.20167421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 966
total energy-change (2. order) :-0.9027425E+01 (-0.1257996E+01)
number of electron 141.9999973 magnetization
augmentation part -1.7428191 magnetization
Broyden mixing:
rms(total) = 0.34021E+02 rms(broyden)= 0.34021E+02
rms(prec ) = 0.34957E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5577
1.4428 1.4428 1.6613 1.6613 1.2540 1.2540 0.7880 0.7880 0.4852 0.7214
0.7214 0.6213 0.6213 0.5791 0.5791 0.4735 0.4735 0.3520 0.3520 0.3659
0.3659 0.3519 0.3519 0.2073 0.2073 0.2828 0.2828 0.2830 0.2582 0.1405
0.1661 0.1661 0.0313 0.1026 0.1216 0.1216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -10949.34504041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -34.20380463
PAW double counting = 3326019.66414528 -3325612.96155743
entropy T*S EENTRO = 0.02482035
eigenvalues EBANDS = -1219.65899828
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 349.16205745 eV
energy without entropy = 349.13723710 energy(sigma->0) = 349.15378400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 939
total energy-change (2. order) : 0.8439400E+00 (-0.1262663E+00)
number of electron 141.9999967 magnetization
augmentation part -1.8420046 magnetization
Broyden mixing:
rms(total) = 0.33671E+02 rms(broyden)= 0.33671E+02
rms(prec ) = 0.34599E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5525
1.4438 1.4438 1.6349 1.6349 1.2553 1.2553 0.7880 0.7880 0.7416 0.7416
0.4852 0.6202 0.6202 0.5781 0.5781 0.4728 0.4728 0.3744 0.3744 0.3500
0.3500 0.2073 0.2073 0.2715 0.2715 0.3053 0.3053 0.2837 0.2837 0.2772
0.2581 0.1405 0.1661 0.1661 0.1026 0.0313 0.1604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -10950.08095687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -34.03229593
PAW double counting = 3318641.63840350 -3318234.97750063
entropy T*S EENTRO = -0.00841289
eigenvalues EBANDS = -1218.17573234
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 350.00599741 eV
energy without entropy = 350.01441029 energy(sigma->0) = 350.00880170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1029
total energy-change (2. order) : 0.4778580E+01 (-0.6490515E-01)
number of electron 141.9999971 magnetization
augmentation part -1.7774672 magnetization
Broyden mixing:
rms(total) = 0.33288E+02 rms(broyden)= 0.33288E+02
rms(prec ) = 0.34189E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5665
1.4446 1.4446 1.5622 1.5622 1.2750 1.2750 0.7872 0.7872 0.4852 0.7760
0.7760 0.5878 0.5878 0.6131 0.6131 0.5994 0.5994 0.4252 0.4252 0.4509
0.4509 0.2073 0.2073 0.3683 0.3683 0.3473 0.3473 0.3218 0.2914 0.2914
0.2574 0.1405 0.1661 0.1661 0.2135 0.0313 0.1026 0.1719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -10950.56516805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -33.94388613
PAW double counting = 3301904.72248025 -3301498.14582316
entropy T*S EENTRO = -0.00749148
eigenvalues EBANDS = -1212.91802640
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 354.78457760 eV
energy without entropy = 354.79206908 energy(sigma->0) = 354.78707476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1065
total energy-change (2. order) : 0.4999030E+01 (-0.5307867E+00)
number of electron 141.9999961 magnetization
augmentation part -1.0071700 magnetization
Broyden mixing:
rms(total) = 0.33707E+02 rms(broyden)= 0.33706E+02
rms(prec ) = 0.34708E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5786
1.4498 1.4498 1.6053 1.6053 1.3419 1.3419 0.7875 0.7875 0.7601 0.7601
0.7806 0.7806 0.4852 0.6292 0.6292 0.6220 0.6220 0.4803 0.4803 0.4348
0.4348 0.2073 0.2073 0.3675 0.3675 0.3592 0.3592 0.2882 0.2882 0.3034
0.3034 0.2566 0.1405 0.1661 0.1661 0.2103 0.0313 0.1026 0.1730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -10963.55959255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -33.64536188
PAW double counting = 3286404.64961875 -3285998.32280163
entropy T*S EENTRO = 0.02301027
eigenvalues EBANDS = -1195.00375806
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 359.78360747 eV
energy without entropy = 359.76059721 energy(sigma->0) = 359.77593738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.1518837E+01 (-0.2303386E+01)
number of electron 141.9999953 magnetization
augmentation part -2.1955689 magnetization
Broyden mixing:
rms(total) = 0.32285E+02 rms(broyden)= 0.32285E+02
rms(prec ) = 0.33177E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5834
1.4569 1.4569 1.4639 1.4639 1.5950 1.5950 0.9828 0.9828 0.7880 0.7880
0.4852 0.6601 0.6601 0.6018 0.6018 0.5803 0.5803 0.5244 0.5244 0.4700
0.4700 0.2073 0.2073 0.3814 0.3814 0.3649 0.3649 0.2942 0.2942 0.1661
0.1661 0.2918 0.2918 0.2866 0.2569 0.1405 0.0313 0.1026 0.1880 0.1880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -10982.57351350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -31.31994188
PAW double counting = 3227614.97815110 -3227209.22227060
entropy T*S EENTRO = -0.03757494
eigenvalues EBANDS = -1179.20257195
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 358.26477080 eV
energy without entropy = 358.30234574 energy(sigma->0) = 358.27729578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1002
total energy-change (2. order) : 0.4433895E+02 (-0.3282893E+01)
number of electron 141.9999956 magnetization
augmentation part -1.0557246 magnetization
Broyden mixing:
rms(total) = 0.29287E+02 rms(broyden)= 0.29287E+02
rms(prec ) = 0.29987E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6008
1.4577 1.4577 1.6611 1.6611 1.6456 1.6456 1.0873 1.0873 0.7883 0.7883
0.4852 0.6100 0.6100 0.6065 0.6065 0.6307 0.6307 0.5230 0.5230 0.4942
0.4942 0.4474 0.2073 0.2073 0.4048 0.4048 0.3691 0.3691 0.2963 0.2963
0.3091 0.3091 0.1661 0.1661 0.2756 0.2568 0.1405 0.0313 0.1026 0.1947
0.1831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -10961.78431109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -31.49225840
PAW double counting = 3012305.60368777 -3011900.15066864
entropy T*S EENTRO = 0.00063826
eigenvalues EBANDS = -1155.21586022
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 402.60372025 eV
energy without entropy = 402.60308198 energy(sigma->0) = 402.60350749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1074
total energy-change (2. order) :-0.7089226E+00 (-0.2149102E+01)
number of electron 141.9999922 magnetization
augmentation part -1.7556821 magnetization
Broyden mixing:
rms(total) = 0.26343E+02 rms(broyden)= 0.26342E+02
rms(prec ) = 0.27224E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5913
1.6762 1.6762 1.4583 1.4583 1.6763 1.6763 1.0537 1.0537 0.7883 0.7883
0.4852 0.6024 0.6024 0.5933 0.5933 0.6010 0.6010 0.5754 0.5754 0.4871
0.4397 0.4397 0.4527 0.4527 0.2073 0.2073 0.3692 0.3692 0.2948 0.2948
0.3079 0.3079 0.1661 0.1661 0.2697 0.2564 0.1405 0.0313 0.1026 0.1921
0.1826 0.1603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -11023.10542381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -27.26058615
PAW double counting = 2781178.33817909 -2780774.04307408
entropy T*S EENTRO = -0.02652764
eigenvalues EBANDS = -1097.65026234
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 401.89479764 eV
energy without entropy = 401.92132529 energy(sigma->0) = 401.90364019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 975
total energy-change (2. order) :-0.7163649E-01 (-0.6589832E+00)
number of electron 141.9999942 magnetization
augmentation part -1.4619117 magnetization
Broyden mixing:
rms(total) = 0.25467E+02 rms(broyden)= 0.25467E+02
rms(prec ) = 0.26292E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5963
1.7388 1.7388 1.4588 1.4588 1.6757 1.6757 1.0349 1.0349 0.7885 0.7885
0.4852 0.6448 0.6448 0.6857 0.6857 0.5677 0.5677 0.6591 0.5189 0.5189
0.4531 0.4531 0.4776 0.2073 0.2073 0.4129 0.4129 0.3680 0.3680 0.2941
0.2941 0.3137 0.3137 0.1661 0.1661 0.1405 0.2605 0.2532 0.0313 0.1026
0.1976 0.1976 0.1778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -11013.91305975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -27.35080978
PAW double counting = 2757544.89226680 -2757140.59387506
entropy T*S EENTRO = -0.00161875
eigenvalues EBANDS = -1106.85223489
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 401.82316115 eV
energy without entropy = 401.82477990 energy(sigma->0) = 401.82370073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 975
total energy-change (2. order) :-0.1144088E+02 (-0.2874750E+00)
number of electron 141.9999942 magnetization
augmentation part -1.3782786 magnetization
Broyden mixing:
rms(total) = 0.25386E+02 rms(broyden)= 0.25386E+02
rms(prec ) = 0.26208E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6025
1.8113 1.8113 1.4593 1.4593 1.6365 1.6365 1.0209 1.0209 0.7885 0.7885
0.4852 0.7248 0.7248 0.7214 0.7214 0.5705 0.5705 0.6344 0.6344 0.5042
0.5042 0.4691 0.4691 0.5093 0.2073 0.2073 0.3947 0.3947 0.3702 0.3702
0.2953 0.2953 0.3053 0.3053 0.1661 0.1661 0.1405 0.2642 0.2555 0.0313
0.1026 0.1920 0.1920 0.1769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -11019.16838458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -26.38047100
PAW double counting = 2724781.69970644 -2724377.54613620
entropy T*S EENTRO = -0.02124754
eigenvalues EBANDS = -1113.84367890
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 390.38228079 eV
energy without entropy = 390.40352833 energy(sigma->0) = 390.38936330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1011
total energy-change (2. order) :-0.1225367E+02 (-0.2195956E+00)
number of electron 141.9999930 magnetization
augmentation part -1.5244605 magnetization
Broyden mixing:
rms(total) = 0.25398E+02 rms(broyden)= 0.25398E+02
rms(prec ) = 0.26295E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6007
2.6540 2.1191 1.5899 1.5899 1.3458 1.3458 0.9026 0.9026 0.8083 0.8083
0.7692 0.7692 0.7501 0.5592 0.5592 0.1995 0.4909 0.4909 0.3593 0.3593
0.4127 0.4127 0.4102 0.2255 0.2255 0.1360 0.1360 0.3049 0.3049 0.0326
0.1103 0.1103 0.3203 0.3203 0.0952 0.1232 0.2835 0.2835 0.1735 0.2349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -11025.76494527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -25.42141278
PAW double counting = 2693594.35623250 -2693190.30497002
entropy T*S EENTRO = -0.01936809
eigenvalues EBANDS = -1120.35941596
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 378.12861295 eV
energy without entropy = 378.14798105 energy(sigma->0) = 378.13506898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1044
total energy-change (2. order) :-0.4572061E+02 (-0.2887631E+02)
number of electron 141.9999945 magnetization
augmentation part -0.3968100 magnetization
Broyden mixing:
rms(total) = 0.20730E+02 rms(broyden)= 0.20730E+02
rms(prec ) = 0.21390E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5900
2.5635 2.1438 1.5833 1.5833 1.3465 1.3465 0.8621 0.8621 0.9085 0.9085
0.7264 0.7264 0.7079 0.5560 0.5560 0.1485 0.4854 0.4854 0.3761 0.3761
0.1227 0.1227 0.2324 0.2324 0.4123 0.4123 0.0305 0.1610 0.1610 0.4146
0.2993 0.2993 0.1022 0.1458 0.1458 0.3141 0.3141 0.1887 0.2716 0.2716
0.2818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -11017.48301043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -16.14546326
PAW double counting = 2114109.29304979 -2113708.84772870
entropy T*S EENTRO = 0.01600176
eigenvalues EBANDS = -1180.06733972
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 332.40800201 eV
energy without entropy = 332.39200025 energy(sigma->0) = 332.40266809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 876
total energy-change (2. order) : 0.2238773E+01 (-0.4156145E+01)
number of electron 141.9999955 magnetization
augmentation part -0.3638568 magnetization
Broyden mixing:
rms(total) = 0.20897E+02 rms(broyden)= 0.20897E+02
rms(prec ) = 0.21539E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5792
2.5793 2.0466 1.6010 1.6010 1.3263 1.3263 0.9375 0.9375 0.9336 0.9336
0.6713 0.6713 0.6858 0.5451 0.5451 0.2001 0.4884 0.4884 0.3893 0.3893
0.1358 0.1358 0.4146 0.4146 0.4279 0.2163 0.2163 0.2971 0.2971 0.3233
0.3233 0.1614 0.1614 0.0307 0.0565 0.3011 0.3011 0.1028 0.1508 0.1508
0.1895 0.2234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -11015.66933613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -15.63060651
PAW double counting = 2092353.16808376 -2091952.70794178
entropy T*S EENTRO = -0.02453277
eigenvalues EBANDS = -1180.13138427
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 334.64677486 eV
energy without entropy = 334.67130764 energy(sigma->0) = 334.65495245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 1191
total energy-change (2. order) : 0.8587495E+00 (-0.4892464E+00)
number of electron 141.9999954 magnetization
augmentation part -0.4187538 magnetization
Broyden mixing:
rms(total) = 0.20963E+02 rms(broyden)= 0.20963E+02
rms(prec ) = 0.21590E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5719
2.5254 2.0434 1.6039 1.6039 1.3271 1.3271 0.9478 0.9478 0.9407 0.9407
0.6726 0.6726 0.2893 0.6871 0.5184 0.5184 0.4219 0.4219 0.4858 0.4858
0.0592 0.1319 0.1319 0.2505 0.2505 0.4183 0.4183 0.4282 0.2968 0.2968
0.0305 0.1664 0.1664 0.3159 0.3159 0.3026 0.3026 0.0993 0.1258 0.1496
0.1496 0.1804 0.2234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -11013.25742280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -15.71224292
PAW double counting = 2095990.04829301 -2095589.56938626
entropy T*S EENTRO = -0.02974145
eigenvalues EBANDS = -1181.61646780
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 335.50552435 eV
energy without entropy = 335.53526580 energy(sigma->0) = 335.51543817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) :-0.6727066E+04 (-0.6576506E+04)
number of electron 141.9999972 magnetization
augmentation part -1.2026669 magnetization
Broyden mixing:
rms(total) = 0.18687E+04 rms(broyden)= 0.18687E+04
rms(prec ) = 0.18687E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5592
2.5222 2.0448 1.6015 1.6015 1.3245 1.3245 0.9549 0.9549 0.9337 0.9337
0.6724 0.6724 0.2935 0.6855 0.5075 0.5075 0.4382 0.4382 0.4869 0.4869
0.4178 0.4178 0.4289 0.0588 0.1361 0.1361 0.2507 0.2507 0.3008 0.3008
0.0000 0.0304 0.1657 0.1657 0.3132 0.3132 0.3016 0.3016 0.0982 0.1179
0.1473 0.1473 0.1839 0.2328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -11019.64086752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -14.78514459
PAW double counting = 2065298.31714381 -2064902.62598341
entropy T*S EENTRO = 0.01650836
eigenvalues EBANDS = -7898.48493797
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6391.56078875 eV
energy without entropy = -6391.57729711 energy(sigma->0) = -6391.56629154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1005
total energy-change (2. order) : 0.6711249E+04 (-0.3574071E+03)
number of electron 141.9999952 magnetization
augmentation part -0.7817456 magnetization
Broyden mixing:
rms(total) = 0.74158E+03 rms(broyden)= 0.74158E+03
rms(prec ) = 0.74160E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5205
2.1228 1.9484 1.9001 1.4219 1.2424 1.2424 0.9075 0.9075 0.4143 0.6829
0.6829 0.4565 0.4565 0.5151 0.5151 0.4216 0.4216 0.4356 0.3506 0.3506
0.3902 0.3902 0.1358 0.1358 0.3264 0.2916 0.2721 0.2721 0.1673 0.1673
0.1738 0.1738 0.0319 0.0319 0.1898 0.1428 0.1032 0.0011 0.0003 0.0254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -11024.88476603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -10.80335214
PAW double counting = 2073300.57058184 -2072900.77719428
entropy T*S EENTRO = 0.02860408
eigenvalues EBANDS = -1190.08820733
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 319.68815871 eV
energy without entropy = 319.65955463 energy(sigma->0) = 319.67862402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1470
total energy-change (2. order) :-0.4754332E+05 (-0.4584473E+05)
number of electron 141.9996113 magnetization
augmentation part -1.8516042 magnetization
Broyden mixing:
rms(total) = 0.19931E+04 rms(broyden)= 0.19931E+04
rms(prec ) = 0.19931E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5057
2.1902 1.8185 1.8185 1.5013 1.2585 1.2585 0.9046 0.9046 0.4134 0.6835
0.6835 0.4539 0.4539 0.5183 0.5183 0.3871 0.3871 0.4410 0.3919 0.3919
0.3513 0.3513 0.1454 0.1454 0.3115 0.3115 0.2720 0.2720 0.1849 0.1849
0.1530 0.1530 0.1905 0.1367 0.1022 0.0326 0.0326 0.0222 0.0002 0.0008
0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -10953.42992423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -16.05958288
PAW double counting = 2538379.76505578 -2537994.12350219
entropy T*S EENTRO = 0.01204858
eigenvalues EBANDS = -48785.44248272
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47223.63589510 eV
energy without entropy = -47223.64794368 energy(sigma->0) = -47223.63991129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 753
total energy-change (2. order) : 0.4754836E+05 (-0.8910304E+03)
number of electron 142.0000395 magnetization
augmentation part -0.7233579 magnetization
Broyden mixing:
rms(total) = 0.25172E+02 rms(broyden)= 0.25145E+02
rms(prec ) = 0.25901E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4988
2.1858 1.8598 1.8598 1.5012 1.2528 1.2528 0.9212 0.9212 0.6479 0.6479
0.3583 0.4614 0.4614 0.5648 0.5648 0.4086 0.4086 0.4247 0.3299 0.3299
0.3848 0.3848 0.0993 0.0993 0.1239 0.1239 0.3270 0.2933 0.2933 0.2987
0.1594 0.1594 0.1834 0.1834 0.1907 0.1383 0.1021 0.0072 0.0208 0.0123
0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -10956.57015841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -12.71254523
PAW double counting = 2573047.36973227 -2572646.70438474
entropy T*S EENTRO = -0.00161566
eigenvalues EBANDS = -1252.29723999
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 324.72628081 eV
energy without entropy = 324.72789647 energy(sigma->0) = 324.72681936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) : 0.1069860E+02 (-0.5056976E+02)
number of electron 141.9999798 magnetization
augmentation part -1.1248243 magnetization
Broyden mixing:
rms(total) = 0.24142E+02 rms(broyden)= 0.24141E+02
rms(prec ) = 0.24449E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5104
2.1959 1.8955 1.6551 1.4782 1.3868 1.3868 0.9319 0.9319 0.4261 0.7259
0.7259 0.5342 0.5342 0.2561 0.5175 0.5175 0.4400 0.4400 0.4190 0.4190
0.3843 0.3452 0.3493 0.3493 0.3274 0.3274 0.2525 0.2525 0.2780 0.1183
0.1183 0.1788 0.1788 0.1889 0.1675 0.1380 0.1017 0.0364 0.0098 0.0210
0.0058 0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -10849.32952745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -24.84631870
PAW double counting = 2712018.57330886 -2711616.43021356
entropy T*S EENTRO = -0.00894374
eigenvalues EBANDS = -1338.17591481
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 335.42488318 eV
energy without entropy = 335.43382692 energy(sigma->0) = 335.42786443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 909
total energy-change (2. order) : 0.6743784E+02 (-0.1358735E+02)
number of electron 141.9999084 magnetization
augmentation part -1.1336082 magnetization
Broyden mixing:
rms(total) = 0.18723E+02 rms(broyden)= 0.18723E+02
rms(prec ) = 0.19323E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5225
2.2152 1.8980 1.5814 1.5115 1.4017 1.4017 0.9821 0.9821 0.6276 0.4031
0.7184 0.7184 0.5786 0.5786 0.4157 0.4157 0.5303 0.5303 0.3921 0.3921
0.4110 0.4110 0.4154 0.3825 0.3453 0.3453 0.3238 0.3238 0.2872 0.0621
0.1099 0.1099 0.1696 0.1696 0.1871 0.1871 0.1897 0.1432 0.1024 0.0173
0.0173 0.0061 0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -10798.82155127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -30.39529958
PAW double counting = 2615084.64936527 -2614681.72204804
entropy T*S EENTRO = -0.01452331
eigenvalues EBANDS = -1316.47571659
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 402.86271904 eV
energy without entropy = 402.87724236 energy(sigma->0) = 402.86756015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) : 0.3839684E+02 (-0.3316374E+01)
number of electron 142.0001167 magnetization
augmentation part -0.6451964 magnetization
Broyden mixing:
rms(total) = 0.17829E+02 rms(broyden)= 0.17828E+02
rms(prec ) = 0.18229E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5501
2.1907 2.1907 2.3696 2.1797 1.4685 0.8121 0.8121 0.7127 0.7127 0.5411
0.5411 0.3286 0.3286 0.5647 0.5647 0.5910 0.4169 0.4169 0.4583 0.4583
0.3267 0.3267 0.3363 0.3363 0.3341 0.2836 0.2836 0.1767 0.1767 0.0550
0.1813 0.1813 0.1616 0.0986 0.0605 0.0165 0.0039 0.0039 0.0002 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -10842.68663808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -29.19196102
PAW double counting = 2468225.70493678 -2467823.27460456
entropy T*S EENTRO = -0.01619164
eigenvalues EBANDS = -1234.91847833
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 441.25955571 eV
energy without entropy = 441.27574735 energy(sigma->0) = 441.26495292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 1011
total energy-change (2. order) : 0.5443200E+02 (-0.8462806E+01)
number of electron 142.0001291 magnetization
augmentation part -0.7858768 magnetization
Broyden mixing:
rms(total) = 0.17344E+02 rms(broyden)= 0.17343E+02
rms(prec ) = 0.17721E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5507
2.2012 2.2012 2.3833 2.1858 1.5031 0.8496 0.8496 0.5078 0.5078 0.6774
0.6774 0.3492 0.3492 0.5523 0.5523 0.5538 0.5538 0.4368 0.4368 0.4466
0.4466 0.3280 0.3280 0.3667 0.3667 0.3189 0.2913 0.2913 0.1644 0.1644
0.0569 0.1976 0.1497 0.1497 0.0963 0.0536 0.0174 0.0164 0.0007 0.0003
0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -10863.90159322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -26.90626754
PAW double counting = 2251990.15887950 -2251588.35430928
entropy T*S EENTRO = -0.00296373
eigenvalues EBANDS = -1160.94467950
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 495.69155879 eV
energy without entropy = 495.69452252 energy(sigma->0) = 495.69254670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 930
total energy-change (2. order) :-0.5135370E+01 (-0.3379768E+01)
number of electron 142.0002592 magnetization
augmentation part -0.9592929 magnetization
Broyden mixing:
rms(total) = 0.20860E+02 rms(broyden)= 0.20860E+02
rms(prec ) = 0.21197E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5578
2.3158 2.3158 2.0721 2.0721 1.4463 0.8597 0.8597 0.5851 0.5851 0.7171
0.7171 0.6677 0.6677 0.6676 0.6676 0.3463 0.3463 0.4845 0.4845 0.4055
0.4055 0.2999 0.2999 0.4447 0.0581 0.3573 0.3573 0.1655 0.1655 0.3031
0.3031 0.2948 0.2013 0.1537 0.1537 0.0994 0.0532 0.0161 0.0091 0.0009
0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -10855.47496973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -27.08687187
PAW double counting = 2185138.80661347 -2184736.91071752
entropy T*S EENTRO = -0.00505848
eigenvalues EBANDS = -1174.41529997
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 490.55618847 eV
energy without entropy = 490.56124695 energy(sigma->0) = 490.55787463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.1247460E+02 (-0.1864908E+01)
number of electron 141.9999640 magnetization
augmentation part -1.2658183 magnetization
Broyden mixing:
rms(total) = 0.21892E+02 rms(broyden)= 0.21892E+02
rms(prec ) = 0.22215E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5588
2.3304 2.3304 2.0496 2.0496 1.4755 0.9277 0.9277 0.8226 0.8226 0.6732
0.6732 0.5180 0.5180 0.3397 0.3397 0.5437 0.5437 0.5500 0.5500 0.3787
0.3787 0.4444 0.4444 0.3392 0.3392 0.3492 0.3492 0.3159 0.3159 0.3166
0.1684 0.1684 0.0596 0.1932 0.1507 0.1507 0.1011 0.0530 0.0171 0.0056
0.0017 0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -10864.09682325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -25.83483530
PAW double counting = 2193323.45087998 -2192921.74063298
entropy T*S EENTRO = -0.02120818
eigenvalues EBANDS = -1179.31828832
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 478.08158452 eV
energy without entropy = 478.10279270 energy(sigma->0) = 478.08865391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.4251684E+01 (-0.2904805E+00)
number of electron 141.9999344 magnetization
augmentation part -1.3780913 magnetization
Broyden mixing:
rms(total) = 0.21788E+02 rms(broyden)= 0.21788E+02
rms(prec ) = 0.22095E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5581
2.3193 2.3193 1.9793 1.9793 1.3604 1.0069 1.0069 0.8675 0.8675 0.5111
0.5111 0.6770 0.6770 0.3197 0.3197 0.6412 0.6412 0.5381 0.5381 0.5486
0.3717 0.3717 0.3177 0.3177 0.3953 0.3953 0.3758 0.3758 0.3049 0.3049
0.3116 0.1775 0.1775 0.0624 0.1901 0.1509 0.1346 0.1076 0.0557 0.0173
0.0112 0.0000 0.0004 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -10878.54307399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -24.78493142
PAW double counting = 2212642.32838219 -2212240.79314628
entropy T*S EENTRO = 0.00593360
eigenvalues EBANDS = -1170.02575600
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 473.82990067 eV
energy without entropy = 473.82396707 energy(sigma->0) = 473.82792281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.2247543E+01 (-0.5184573E-01)
number of electron 142.0000004 magnetization
augmentation part -1.3764985 magnetization
Broyden mixing:
rms(total) = 0.21692E+02 rms(broyden)= 0.21692E+02
rms(prec ) = 0.22008E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6163
2.3111 2.3111 2.2148 1.9613 1.9613 1.4845 0.7359 0.7359 0.8375 0.8375
0.4876 0.4876 0.5170 0.5170 0.5821 0.5821 0.6105 0.6105 0.5377 0.5377
0.4633 0.4633 0.2930 0.2930 0.3282 0.3282 0.2885 0.2885 0.2607 0.2313
0.1310 0.1310 0.1300 0.0199 0.0430 0.0430 0.0539 0.0014 0.0001 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -10878.94153366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -24.60484156
PAW double counting = 2218101.91386454 -2217700.42882244
entropy T*S EENTRO = -0.00762467
eigenvalues EBANDS = -1171.99117740
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 471.58235738 eV
energy without entropy = 471.58998206 energy(sigma->0) = 471.58489894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 981
total energy-change (2. order) : 0.7024449E+02 (-0.3258339E+02)
number of electron 141.9988596 magnetization
augmentation part -1.8627960 magnetization
Broyden mixing:
rms(total) = 0.28932E+02 rms(broyden)= 0.28932E+02
rms(prec ) = 0.29298E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6192
2.2858 2.2858 2.2102 2.0100 1.6757 1.6757 0.5236 0.5236 0.8776 0.8776
0.7243 0.7243 0.7738 0.6295 0.6295 0.4739 0.4739 0.5946 0.5946 0.5138
0.5138 0.4670 0.4670 0.3313 0.3313 0.3018 0.3018 0.2745 0.2745 0.2383
0.2383 0.1365 0.1365 0.1291 0.0208 0.0450 0.0450 0.0558 0.0013 0.0001
0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -10961.21353676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -25.32071409
PAW double counting = 1739158.80503581 -1738756.35475693
entropy T*S EENTRO = -0.00550084
eigenvalues EBANDS = -1019.72617241
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 541.82684736 eV
energy without entropy = 541.83234819 energy(sigma->0) = 541.82868097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 981
total energy-change (2. order) :-0.1845860E+02 (-0.1683878E+02)
number of electron 141.9991984 magnetization
augmentation part -4.1569904 magnetization
Broyden mixing:
rms(total) = 0.50772E+02 rms(broyden)= 0.50772E+02
rms(prec ) = 0.50944E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6022
2.2701 2.2701 2.2266 1.7876 1.7876 1.7064 0.5305 0.5305 0.7229 0.7229
0.8668 0.8668 0.8034 0.6301 0.6301 0.4600 0.4600 0.5879 0.5879 0.5133
0.5133 0.4771 0.4771 0.3439 0.3439 0.2996 0.2996 0.2594 0.2594 0.2362
0.2362 0.1340 0.1340 0.1292 0.0439 0.0439 0.0213 0.0725 0.0059 0.0016
0.0001 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -11050.34357683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -21.79024344
PAW double counting = 1778674.07004309 -1778270.82230936
entropy T*S EENTRO = -0.00067441
eigenvalues EBANDS = -953.38748413
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 523.36824750 eV
energy without entropy = 523.36892191 energy(sigma->0) = 523.36847230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 1011
total energy-change (2. order) :-0.1416619E+03 (-0.8275502E+02)
number of electron 142.0000247 magnetization
augmentation part -4.3322374 magnetization
Broyden mixing:
rms(total) = 0.93073E+03 rms(broyden)= 0.93073E+03
rms(prec ) = 0.93074E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5962
2.2500 2.2500 2.2504 2.0080 1.7220 1.7220 0.8923 0.8923 0.5368 0.5368
0.6945 0.6945 0.6368 0.6368 0.6506 0.6506 0.5992 0.5992 0.4686 0.4686
0.4568 0.4568 0.4521 0.3140 0.3140 0.3433 0.2743 0.2743 0.2756 0.2756
0.2493 0.2286 0.0405 0.1309 0.1309 0.1262 0.0345 0.0345 0.0647 0.0012
0.0001 0.0001 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -11052.77949363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -21.66709262
PAW double counting = 1778848.25281765 -1778445.57690028
entropy T*S EENTRO = 0.00168831
eigenvalues EBANDS = -1092.16720078
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 381.70631124 eV
energy without entropy = 381.70462293 energy(sigma->0) = 381.70574847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 1353
total energy-change (2. order) :-0.5042041E+04 (-0.2612686E+04)
number of electron 142.1831870 magnetization
augmentation part -5.0846231 magnetization
Broyden mixing:
rms(total) = 0.19733E+04 rms(broyden)= 0.19733E+04
rms(prec ) = 0.19733E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5840
2.2752 2.2371 2.2371 2.0403 1.7274 1.7274 0.8891 0.8891 0.5354 0.5354
0.6876 0.6876 0.6392 0.6392 0.6531 0.6531 0.5962 0.5962 0.4746 0.4746
0.4621 0.4621 0.4497 0.3456 0.3179 0.3179 0.2807 0.2807 0.2728 0.2728
0.2477 0.2266 0.1303 0.1303 0.0424 0.1288 0.0341 0.0341 0.0641 0.0012
0.0003 0.0001 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -11042.91482331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -21.98581341
PAW double counting = 1785930.96289041 -1785530.82987666
entropy T*S EENTRO = 0.02744550
eigenvalues EBANDS = -6141.23701843
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4660.33470333 eV
energy without entropy = -4660.36214883 energy(sigma->0) = -4660.34385183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 1059
total energy-change (2. order) : 0.5225269E+04 (-0.7857549E+03)
number of electron 142.6701767 magnetization
augmentation part -4.2578119 magnetization
Broyden mixing:
rms(total) = 0.30960E+02 rms(broyden)= 0.30939E+02
rms(prec ) = 0.31226E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5861
2.5693 2.2001 2.2001 2.1586 1.5096 1.0867 1.0867 0.6157 0.6157 0.7106
0.7106 0.7342 0.7342 0.4363 0.4363 0.5410 0.5410 0.4362 0.4362 0.4860
0.4860 0.4111 0.4111 0.3137 0.3137 0.2442 0.2442 0.0969 0.0969 0.0428
0.1652 0.1652 0.0993 0.0843 0.0226 0.0005 0.0005 0.0001 0.0001 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -11044.64812403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -17.73490374
PAW double counting = 1784629.71866955 -1784226.06385323
entropy T*S EENTRO = -0.05535761
eigenvalues EBANDS = -921.92452750
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 564.93439601 eV
energy without entropy = 564.98975361 energy(sigma->0) = 564.95284854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 1062
total energy-change (2. order) :-0.6828600E+02 (-0.2610685E+02)
number of electron 145.0527841 magnetization
augmentation part -1.8959582 magnetization
Broyden mixing:
rms(total) = 0.23024E+02 rms(broyden)= 0.23022E+02
rms(prec ) = 0.23355E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5977
2.4594 2.2736 2.2736 2.0743 1.5359 1.1819 1.1819 0.6835 0.6835 0.4834
0.4834 0.7904 0.7904 0.6761 0.6761 0.6047 0.6047 0.5379 0.5379 0.3714
0.3714 0.3629 0.3629 0.4057 0.4057 0.3022 0.3022 0.1926 0.1926 0.0407
0.2051 0.1254 0.1254 0.1302 0.0520 0.0216 0.0005 0.0005 0.0001 0.0001
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -10983.55159849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -28.84934915
PAW double counting = 1987507.82808549 -1987103.98059631
entropy T*S EENTRO = -0.02426185
eigenvalues EBANDS = -1040.41637746
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 496.64839480 eV
energy without entropy = 496.67265666 energy(sigma->0) = 496.65648209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 1137
total energy-change (2. order) :-0.4271345E+04 (-0.2251989E+04)
number of electron 155.2211147 magnetization
augmentation part -4.7430497 magnetization
Broyden mixing:
rms(total) = 0.22949E+04 rms(broyden)= 0.22949E+04
rms(prec ) = 0.22949E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5835
2.4596 2.2735 2.2735 2.0743 1.5352 1.1831 1.1831 0.6836 0.6836 0.4834
0.4834 0.7905 0.7905 0.6758 0.6758 0.6047 0.6047 0.5377 0.5377 0.3710
0.3710 0.3631 0.3631 0.4058 0.4058 0.3022 0.3022 0.1925 0.1925 0.0408
0.2050 0.1255 0.1255 0.1304 0.0520 0.0216 0.0005 0.0005 0.0001 0.0001
0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -11106.51602928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -15.70227858
PAW double counting = 1789299.08351274 -1788905.14103170
entropy T*S EENTRO = 0.00134027
eigenvalues EBANDS = -5192.06449554
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3774.69648951 eV
energy without entropy = -3774.69782978 energy(sigma->0) = -3774.69693627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 1083
total energy-change (2. order) : 0.3529212E+04 (-0.3036428E+03)
number of electron 154.9518141 magnetization
augmentation part -6.1068167 magnetization
Broyden mixing:
rms(total) = 0.74812E+03 rms(broyden)= 0.74812E+03
rms(prec ) = 0.74814E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5699
2.4596 2.2734 2.2734 2.0700 1.5355 1.1816 1.1816 0.6844 0.6844 0.7907
0.7907 0.4807 0.4807 0.6766 0.6766 0.6046 0.6046 0.5353 0.5353 0.3731
0.3731 0.3614 0.3614 0.4059 0.4059 0.3031 0.3031 0.1959 0.1959 0.2046
0.1234 0.1234 0.1332 0.0407 0.0472 0.0214 0.0095 0.0020 0.0006 0.0004
0.0001 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -11111.90856898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 15.12733364
PAW double counting = 1791071.34497591 -1790670.68182210
entropy T*S EENTRO = 0.02584552
eigenvalues EBANDS = -1695.03500802
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -245.48475146 eV
energy without entropy = -245.51059698 energy(sigma->0) = -245.49336664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 1116
total energy-change (2. order) : 0.4330432E+03 (-0.2906854E+03)
number of electron 151.9026700 magnetization
augmentation part -6.2668756 magnetization
Broyden mixing:
rms(total) = 0.28849E+02 rms(broyden)= 0.28838E+02
rms(prec ) = 0.29071E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5750
2.4933 2.2874 2.2874 2.0124 1.4164 1.4164 0.9129 0.9129 0.8913 0.7368
0.7368 0.6247 0.6247 0.6743 0.6743 0.5855 0.5855 0.2614 0.2614 0.5451
0.5451 0.3465 0.3465 0.4090 0.4090 0.3604 0.3604 0.2896 0.2896 0.1983
0.1983 0.2041 0.0407 0.0775 0.0775 0.0968 0.0824 0.0242 0.0017 0.0011
0.0004 0.0001 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -11240.19764353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 14.95407470
PAW double counting = 1874811.31616670 -1874409.94130250
entropy T*S EENTRO = -0.01282050
eigenvalues EBANDS = -1134.20253578
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 187.55843166 eV
energy without entropy = 187.57125216 energy(sigma->0) = 187.56270516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 1182
total energy-change (2. order) :-0.9823580E+03 (-0.2420524E+03)
number of electron 151.2280619 magnetization
augmentation part -6.5536207 magnetization
Broyden mixing:
rms(total) = 0.24133E+02 rms(broyden)= 0.24132E+02
rms(prec ) = 0.24824E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5754
2.3012 2.3012 1.9602 1.9602 1.4842 1.4842 0.8542 0.8542 0.9350 0.6328
0.6328 0.6989 0.6989 0.6953 0.2754 0.2754 0.3909 0.3909 0.5558 0.5558
0.4286 0.4286 0.4039 0.4039 0.4111 0.2462 0.2062 0.1416 0.1291 0.1291
0.0249 0.0540 0.0377 0.0325 0.0015 0.0006 0.0003 0.0001 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -11300.29236103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.53272352
PAW double counting = 1994302.06229730 -1993901.02252626
entropy T*S EENTRO = 0.00476904
eigenvalues EBANDS = -2050.72698329
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -794.79958816 eV
energy without entropy = -794.80435719 energy(sigma->0) = -794.80117784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 1182
total energy-change (2. order) :-0.3263002E+04 (-0.6050252E+02)
number of electron 145.5953362 magnetization
augmentation part -5.0556629 magnetization
Broyden mixing:
rms(total) = 0.39215E+02 rms(broyden)= 0.39215E+02
rms(prec ) = 0.39382E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5735
2.2935 2.2935 2.0077 2.0077 1.4575 1.4575 0.7446 0.8308 0.8308 0.9207
0.5804 0.5804 0.6376 0.6376 0.3768 0.3768 0.6408 0.5675 0.5508 0.4912
0.4912 0.4110 0.4110 0.2527 0.2527 0.3529 0.2200 0.2200 0.1834 0.1311
0.1195 0.0499 0.0471 0.0471 0.0376 0.0016 0.0006 0.0001 0.0001 0.0003
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -11119.09090178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1.65971549
PAW double counting = 2147760.35860405 -2147358.05435901
entropy T*S EENTRO = -0.00842395
eigenvalues EBANDS = -5484.98944652
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4057.80175012 eV
energy without entropy = -4057.79332617 energy(sigma->0) = -4057.79894214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 1011
total energy-change (2. order) :-0.9782220E+03 (-0.4438391E+04)
number of electron 145.9420415 magnetization
augmentation part -5.2564434 magnetization
Broyden mixing:
rms(total) = 0.14336E+02 rms(broyden)= 0.14335E+02
rms(prec ) = 0.14832E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5787
2.3113 2.3113 2.0459 2.0459 1.6387 1.3055 1.3055 0.7428 0.7428 0.7222
0.7222 0.4291 0.4291 0.6576 0.6576 0.6403 0.5880 0.5427 0.5427 0.4632
0.4632 0.4613 0.3822 0.3822 0.2415 0.2415 0.3004 0.2016 0.2016 0.1938
0.1337 0.0403 0.0818 0.0473 0.0473 0.0380 0.0016 0.0006 0.0001 0.0001
0.0002 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -11117.03856878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -13.13874242
PAW double counting = 2145562.36283145 -2145159.96308048
entropy T*S EENTRO = 0.01534397
eigenvalues EBANDS = -6453.90400885
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5036.02373254 eV
energy without entropy = -5036.03907651 energy(sigma->0) = -5036.02884720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 1161
total energy-change (2. order) :-0.2550084E+05 (-0.4573572E+03)
number of electron 144.5084715 magnetization
augmentation part -6.1104394 magnetization
Broyden mixing:
rms(total) = 0.30458E+02 rms(broyden)= 0.30458E+02
rms(prec ) = 0.30850E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5644
2.3162 2.3162 2.0322 2.0322 1.6424 1.3065 1.3065 0.7549 0.7549 0.6092
0.6092 0.4681 0.4681 0.6613 0.6613 0.6438 0.5843 0.5394 0.5394 0.4351
0.4351 0.4559 0.3964 0.3964 0.2481 0.2481 0.2800 0.1095 0.1095 0.2016
0.2016 0.1931 0.1337 0.0889 0.0310 0.0392 0.0187 0.0016 0.0010 0.0001
0.0002 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -11152.50682134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -10.71334184
PAW double counting = 2039284.70514053 -2038881.37316574
entropy T*S EENTRO = 0.00901614
eigenvalues EBANDS = -31922.62348565
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -30536.86016533 eV
energy without entropy = -30536.86918147 energy(sigma->0) = -30536.86317071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 1005
total energy-change (2. order) : 0.2633871E+05 (-0.3263599E+04)
number of electron 142.7685065 magnetization
augmentation part -6.2877429 magnetization
Broyden mixing:
rms(total) = 0.31711E+02 rms(broyden)= 0.31711E+02
rms(prec ) = 0.32037E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5613
2.3238 2.3238 2.0345 2.0345 1.6037 1.3007 1.3007 0.5970 0.5970 0.7736
0.7736 0.5216 0.5216 0.6539 0.6539 0.6441 0.6212 0.5714 0.5714 0.4265
0.4265 0.4767 0.2777 0.2777 0.3967 0.3967 0.2323 0.2323 0.2837 0.2119
0.2119 0.1086 0.1086 0.1009 0.0262 0.0393 0.0235 0.0130 0.0016 0.0008
0.0001 0.0001 0.0002 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -11153.29972927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -13.46976989
PAW double counting = 2036688.91856626 -2036285.64967971
entropy T*S EENTRO = 0.00218125
eigenvalues EBANDS = -5580.29134336
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4198.14728215 eV
energy without entropy = -4198.14946340 energy(sigma->0) = -4198.14800923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 1059
total energy-change (2. order) :-0.4229422E+04 (-0.4624680E+04)
number of electron 141.4633672 magnetization
augmentation part -4.8812497 magnetization
Broyden mixing:
rms(total) = 0.31914E+02 rms(broyden)= 0.31912E+02
rms(prec ) = 0.32330E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5330
2.3115 2.3115 1.7495 1.7495 1.6783 1.0629 1.0629 0.7578 0.7578 0.7120
0.7120 0.6800 0.6800 0.5305 0.5305 0.4638 0.4638 0.4603 0.3364 0.3364
0.3097 0.2311 0.2311 0.2150 0.2150 0.1700 0.1700 0.1126 0.1126 0.1156
0.0379 0.0199 0.0146 0.0146 0.0014 0.0004 0.0004 0.0001 0.0001 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -11123.85440280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -17.15851716
PAW double counting = 2037231.44322885 -2036827.60364655
entropy T*S EENTRO = -0.02984373
eigenvalues EBANDS = -9836.00821949
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8427.56890830 eV
energy without entropy = -8427.53906458 energy(sigma->0) = -8427.55896039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 1179
total energy-change (2. order) :-0.3214295E+05 (-0.1995581E+05)
number of electron 141.0187230 magnetization
augmentation part -4.9017074 magnetization
Broyden mixing:
rms(total) = 0.36885E+02 rms(broyden)= 0.36885E+02
rms(prec ) = 0.37114E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5260
2.3117 2.3117 1.7884 1.7884 1.6080 1.0685 1.0685 0.6617 0.6617 0.7198
0.7198 0.6928 0.6928 0.5981 0.5981 0.4563 0.4563 0.4047 0.4047 0.4189
0.3017 0.3017 0.3014 0.2226 0.2226 0.1797 0.1797 0.1239 0.0541 0.0541
0.0572 0.0572 0.0297 0.0227 0.0227 0.0017 0.0007 0.0000 0.0000 0.0002
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -11031.23124383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -24.16337270
PAW double counting = 2040630.78595723 -2040226.07395031
entropy T*S EENTRO = -0.01351616
eigenvalues EBANDS = -42065.46390730
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40570.51754049 eV
energy without entropy = -40570.50402433 energy(sigma->0) = -40570.51303511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 1086
total energy-change (2. order) : 0.1387456E+05 (-0.6789804E+04)
number of electron 139.2320509 magnetization
augmentation part -4.8009476 magnetization
Broyden mixing:
rms(total) = 0.97872E+03 rms(broyden)= 0.97872E+03
rms(prec ) = 0.97872E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5160
2.2177 2.2177 1.8189 1.8189 1.5646 1.2188 0.6924 0.6924 0.8818 0.6666
0.6666 0.7468 0.7468 0.7039 0.7039 0.5444 0.5444 0.3466 0.3466 0.4214
0.3344 0.3344 0.2188 0.2188 0.2221 0.0799 0.0799 0.0799 0.1138 0.1138
0.1236 0.1020 0.0350 0.0350 0.0126 0.0031 0.0013 0.0009 0.0001 0.0001
0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -11026.39634550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -26.21168249
PAW double counting = 2018467.55417307 -2018063.18998547
entropy T*S EENTRO = -0.00462373
eigenvalues EBANDS = -28193.35590790
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -26695.96187944 eV
energy without entropy = -26695.95725571 energy(sigma->0) = -26695.96033820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 948
total energy-change (2. order) : 0.1947034E+05 (-0.4514079E+04)
number of electron 140.5350874 magnetization
augmentation part -4.5097777 magnetization
Broyden mixing:
rms(total) = 0.40629E+02 rms(broyden)= 0.40627E+02
rms(prec ) = 0.40936E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5043
2.2227 2.2227 1.8087 1.8087 1.4898 1.1485 0.9104 0.7260 0.7260 0.7816
0.7816 0.7321 0.7321 0.5949 0.5949 0.5875 0.5875 0.3159 0.3159 0.4209
0.3222 0.3222 0.0900 0.1964 0.1964 0.2039 0.2039 0.0913 0.0913 0.0974
0.0974 0.1218 0.0772 0.0339 0.0115 0.0115 0.0028 0.0013 0.0015 0.0002
0.0001 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -11020.07001563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -29.32579129
PAW double counting = 1959212.93500973 -1958807.71497364
entropy T*S EENTRO = -0.02820004
eigenvalues EBANDS = -8727.06019089
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7225.62166919 eV
energy without entropy = -7225.59346915 energy(sigma->0) = -7225.61226918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 1254
total energy-change (2. order) :-0.1954562E+05 (-0.1254321E+05)
number of electron 143.9436331 magnetization
augmentation part -4.3337685 magnetization
Broyden mixing:
rms(total) = 0.62910E+02 rms(broyden)= 0.62910E+02
rms(prec ) = 0.63192E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5040
2.2282 2.2282 1.8174 1.8174 1.3485 1.2238 0.9442 0.6715 0.6715 0.7886
0.7886 0.7324 0.7324 0.6153 0.6153 0.5879 0.5879 0.3297 0.3297 0.4607
0.1930 0.1930 0.1502 0.3606 0.3606 0.1448 0.1448 0.2144 0.2144 0.1802
0.1802 0.1292 0.1031 0.0247 0.0247 0.0154 0.0154 0.0054 0.0014 0.0013
0.0001 0.0001 0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -11099.34866753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -21.16780048
PAW double counting = 1954797.94827395 -1954389.00065717
entropy T*S EENTRO = -0.00137065
eigenvalues EBANDS = -28205.31292660
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -26771.24065591 eV
energy without entropy = -26771.23928527 energy(sigma->0) = -26771.24019903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 1017
total energy-change (2. order) : 0.1482115E+05 (-0.9744841E+04)
number of electron 141.9838114 magnetization
augmentation part -2.5598046 magnetization
Broyden mixing:
rms(total) = 0.35561E+02 rms(broyden)= 0.35559E+02
rms(prec ) = 0.36483E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5066
2.2380 2.2380 1.9560 1.7250 1.5043 1.0376 0.9253 0.7650 0.7650 0.4963
0.4963 0.6531 0.6531 0.5766 0.5766 0.4652 0.4652 0.3798 0.3597 0.3597
0.2415 0.2415 0.1987 0.1987 0.1858 0.1858 0.1023 0.0587 0.0587 0.0775
0.0351 0.0248 0.0141 0.0034 0.0014 0.0014 0.0001 0.0001 0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -11049.41749962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -14.39635068
PAW double counting = 1934721.16677880 -1934313.51757889
entropy T*S EENTRO = -0.00359982
eigenvalues EBANDS = -13439.56443620
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11950.09019383 eV
energy without entropy = -11950.08659401 energy(sigma->0) = -11950.08899389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 1155
total energy-change (2. order) :-0.1570482E+05 (-0.1532063E+05)
number of electron 140.3433641 magnetization
augmentation part -3.7365436 magnetization
Broyden mixing:
rms(total) = 0.47484E+02 rms(broyden)= 0.47481E+02
rms(prec ) = 0.48081E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4939
2.2414 2.2414 1.9497 1.7260 1.5044 1.0308 0.9255 0.7769 0.7769 0.6682
0.6682 0.5609 0.5609 0.4364 0.4364 0.2449 0.2449 0.3580 0.3580 0.3880
0.3480 0.3480 0.2613 0.2613 0.1410 0.1410 0.2282 0.1817 0.0775 0.0364
0.0364 0.0297 0.0297 0.0222 0.0029 0.0029 0.0016 0.0001 0.0001 0.0002
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -11016.54704052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -21.03391238
PAW double counting = 2080147.28209932 -2079739.09713052
entropy T*S EENTRO = 0.01479304
eigenvalues EBANDS = -29171.16788984
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -27654.90658833 eV
energy without entropy = -27654.92138137 energy(sigma->0) = -27654.91151934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 1044
total energy-change (2. order) : 0.5758434E+04 (-0.1449163E+05)
number of electron 137.8820054 magnetization
augmentation part -4.6059316 magnetization
Broyden mixing:
rms(total) = 0.36293E+02 rms(broyden)= 0.36290E+02
rms(prec ) = 0.37128E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4987
2.2461 2.2461 1.9524 1.7299 1.5027 1.0215 0.9233 0.7789 0.7789 0.4690
0.4690 0.6549 0.6549 0.5157 0.5157 0.5611 0.5611 0.3592 0.3592 0.3848
0.3338 0.3338 0.2412 0.2412 0.2674 0.1523 0.1523 0.1735 0.1046 0.0779
0.0519 0.0519 0.0341 0.0282 0.0113 0.0016 0.0010 0.0010 0.0001 0.0002
0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -11039.88383143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -23.19100888
PAW double counting = 2061990.26496547 -2061581.98692004
entropy T*S EENTRO = 0.00495575
eigenvalues EBANDS = -23387.32347758
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -21896.47282413 eV
energy without entropy = -21896.47777988 energy(sigma->0) = -21896.47447605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 1239
total energy-change (2. order) :-0.1007166E+05 (-0.1951305E+05)
number of electron 139.8242944 magnetization
augmentation part -4.6062803 magnetization
Broyden mixing:
rms(total) = 0.11423E+03 rms(broyden)= 0.11423E+03
rms(prec ) = 0.11454E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4856
2.2633 2.2633 1.9084 1.5571 1.5382 1.0405 0.8872 0.7712 0.7712 0.7132
0.7132 0.5631 0.5631 0.3949 0.3949 0.5075 0.5075 0.3955 0.3955 0.3731
0.2534 0.2534 0.2895 0.2895 0.2584 0.2584 0.0829 0.0829 0.1269 0.1269
0.1096 0.0516 0.0516 0.0707 0.0310 0.0134 0.0030 0.0030 0.0016 0.0001
0.0001 0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -11035.19849243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -29.03433046
PAW double counting = 1973288.97379216 -1972877.03717387
entropy T*S EENTRO = -0.00024570
eigenvalues EBANDS = -33461.48128558
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31968.13524330 eV
energy without entropy = -31968.13499760 energy(sigma->0) = -31968.13516140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.1126107E+05 (-0.2965425E+05)
number of electron 136.5723009 magnetization
augmentation part -5.0046486 magnetization
Broyden mixing:
rms(total) = 0.39695E+02 rms(broyden)= 0.39693E+02
rms(prec ) = 0.40423E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4858
2.2635 2.2635 1.8600 1.6197 1.5227 0.9726 0.9726 0.5286 0.5286 0.7623
0.7623 0.5834 0.5834 0.7086 0.7086 0.5070 0.5070 0.3783 0.3783 0.3804
0.3628 0.3628 0.2519 0.2519 0.2252 0.2252 0.1716 0.1716 0.1103 0.1103
0.0763 0.0763 0.0594 0.0594 0.0365 0.0118 0.0119 0.0032 0.0032 0.0016
0.0001 0.0001 0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -11032.27518538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -24.74776334
PAW double counting = 1964168.08680698 -1963756.19659946
entropy T*S EENTRO = 0.00846309
eigenvalues EBANDS = -44729.72571000
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43229.20749555 eV
energy without entropy = -43229.21595864 energy(sigma->0) = -43229.21031658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 1233
total energy-change (2. order) :-0.5009738E+05 (-0.7945244E+05)
number of electron 135.9932529 magnetization
augmentation part -5.3715823 magnetization
Broyden mixing:
rms(total) = 0.11229E+03 rms(broyden)= 0.11229E+03
rms(prec ) = 0.11253E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4498
2.1212 2.1212 1.9316 1.4746 1.2732 0.9487 0.7306 0.7306 0.5713 0.5713
0.5901 0.5901 0.5857 0.3018 0.3018 0.4450 0.4450 0.3173 0.3173 0.1513
0.1513 0.2044 0.2044 0.1863 0.1863 0.1909 0.0683 0.1017 0.1017 0.0392
0.0141 0.0106 0.0068 0.0029 0.0016 0.0013 0.0001 0.0000 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -11048.32196407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -30.51304721
PAW double counting = 1898926.86647872 -1898512.76711544
entropy T*S EENTRO = 0.00942056
eigenvalues EBANDS = -94807.50365430
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93326.58738917 eV
energy without entropy = -93326.59680972 energy(sigma->0) = -93326.59052935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 1215
total energy-change (2. order) :-0.1834249E+05 (-0.8337940E+05)
number of electron 152.4912693 magnetization
augmentation part -11.7251799 magnetization
Broyden mixing:
rms(total) = 0.40688E+03 rms(broyden)= 0.40688E+03
rms(prec ) = 0.40690E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4469
2.1232 2.1232 1.8475 1.4413 1.3195 0.9637 0.6276 0.6276 0.7448 0.7448
0.6352 0.6352 0.4945 0.4533 0.4533 0.2607 0.2607 0.3283 0.3283 0.2394
0.2394 0.2019 0.1405 0.1405 0.1659 0.1659 0.0925 0.0925 0.1430 0.1430
0.0786 0.0321 0.0169 0.0110 0.0030 0.0016 0.0011 0.0001 0.0001 0.0001
0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 51.43466856
Ewald energy TEWEN = 6868.53201081
-Hartree energ DENC = -11351.77651769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -24.51685065
PAW double counting = 2065499.97252387 -2065086.58610586
entropy T*S EENTRO = -0.00024434
eigenvalues EBANDS = -112851.80924850
atomic energy EATOM = 5225.67581321
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -111669.07395060 eV
energy without entropy = -111669.07370626 energy(sigma->0) = -111669.07386916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
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| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 15 2 18 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------