vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.03 05:17:40
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
MAGMOM = 34*0 0.107
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.702 0.375 0.037- 32 2.54
2 0.808 0.850 0.492- 15 1.36 14 2.60
3 0.323 0.936 0.911- 4 1.84 22 2.19
4 0.438 0.006 0.989- 22 0.99 3 1.84
5 0.828 0.760 0.045- 20 0.23 17 2.17
6 0.091 0.304 0.339- 27 2.04
7 0.176 0.642 0.725- 16 2.21
8 0.444 0.126 0.364- 19 2.45 25 2.62
9 0.660 0.616 0.930- 31 0.65 10 2.38
10 0.447 0.535 0.988- 32 1.49 9 2.38
11 0.182 0.030 0.370-
12 0.338 0.756 0.302-
13 0.152 0.245 0.977- 18 1.29
14 0.904 0.974 0.541- 15 2.31 2 2.60
15 0.684 0.899 0.486- 2 1.36 14 2.31
16 0.419 0.698 0.764- 7 2.21
17 0.858 0.859 0.959- 28 1.80 5 2.17 20 2.21
18 0.125 0.295 0.901- 13 1.29
19 0.745 0.165 0.395- 8 2.45
20 0.852 0.754 0.037- 5 0.23 17 2.21
21 0.794 0.042 0.938-
22 0.358 0.043 0.961- 4 0.99 3 2.19
23 0.570 0.661 0.155- 33 1.08
24 0.545 0.300 0.413- 27 2.38
25 0.464 0.146 0.602- 8 2.62
26 0.431 0.287 0.672- 27 2.62
27 0.257 0.328 0.478- 6 2.04 24 2.38 26 2.62
28 0.027 0.824 0.862- 17 1.80
29 0.711 0.545 0.606-
30 0.013 0.463 0.849-
31 0.723 0.633 0.903- 9 0.65
32 0.454 0.459 0.006- 10 1.49 1 2.54
33 0.545 0.644 0.248- 23 1.08
34 0.348 0.419 0.732-
35 0.988 0.797 0.493-
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 2.5659458966
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 19.6631000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The overall configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1632.9616
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
position of ions in fractional coordinates (direct lattice)
0.701795940 0.375461520 0.037143800
0.807876880 0.849579260 0.492011580
0.323188930 0.936472510 0.911476520
0.438219990 0.006478080 0.989265400
0.828186870 0.759550800 0.045250240
0.090760930 0.303520210 0.338683430
0.176339020 0.641820020 0.725490070
0.444106610 0.126009300 0.363644100
0.659698150 0.616406700 0.929719430
0.446815570 0.534575350 0.988169820
0.181546870 0.029850540 0.369961030
0.338391770 0.755735030 0.301988450
0.151808790 0.245389640 0.976739300
0.903914780 0.973594250 0.540729210
0.684144330 0.899341270 0.485720900
0.419482590 0.698066370 0.763606340
0.857821710 0.858562490 0.959462460
0.125164520 0.295161590 0.900984710
0.744817050 0.165179720 0.394735710
0.852257020 0.754414860 0.037036250
0.793985180 0.041662610 0.937711980
0.358458040 0.043253130 0.961476780
0.569669920 0.661012280 0.155278850
0.544539300 0.299788360 0.413253770
0.464182180 0.145574140 0.602197560
0.431086830 0.287000350 0.672385400
0.256933460 0.327819230 0.478453340
0.027474010 0.824484570 0.862242120
0.711070200 0.544663430 0.605561580
0.013163730 0.463109450 0.849206610
0.723120670 0.632641620 0.903286550
0.453817540 0.459301580 0.006258250
0.544648240 0.643907000 0.248161510
0.348121520 0.419420050 0.731525050
0.988366250 0.797358940 0.492526880
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050856681 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.050856681 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 88
number of dos NEDOS = 301 number of ions NIONS = 35
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 207360
max r-space proj IRMAX = 1449 max aug-charges IRDMAX= 4445
dimension x,y,z NGX = 40 NGY = 96 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 192 NGZF= 108
support grid NGXF= 80 NGYF= 192 NGZF= 108
ions per type = 32 1 2
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.12, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.23, 16.57 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 32.07 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 1.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 136.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.28E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 46.66 314.85
Fermi-wavevector in a.u.,A,eV,Ry = 0.714928 1.351019 6.954243 0.511122
Thomas-Fermi vector in A = 1.802956
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 20
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1632.96
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.70179594 0.37546152 0.03714380
0.80787688 0.84957926 0.49201158
0.32318893 0.93647251 0.91147652
0.43821999 0.00647808 0.98926540
0.82818687 0.75955080 0.04525024
0.09076093 0.30352021 0.33868343
0.17633902 0.64182002 0.72549007
0.44410661 0.12600930 0.36364410
0.65969815 0.61640670 0.92971943
0.44681557 0.53457535 0.98816982
0.18154687 0.02985054 0.36996103
0.33839177 0.75573503 0.30198845
0.15180879 0.24538964 0.97673930
0.90391478 0.97359425 0.54072921
0.68414433 0.89934127 0.48572090
0.41948259 0.69806637 0.76360634
0.85782171 0.85856249 0.95946246
0.12516452 0.29516159 0.90098471
0.74481705 0.16517972 0.39473571
0.85225702 0.75441486 0.03703625
0.79398518 0.04166261 0.93771198
0.35845804 0.04325313 0.96147678
0.56966992 0.66101228 0.15527885
0.54453930 0.29978836 0.41325377
0.46418218 0.14557414 0.60219756
0.43108683 0.28700035 0.67238540
0.25693346 0.32781923 0.47845334
0.02747401 0.82448457 0.86224212
0.71107020 0.54466343 0.60556158
0.01316373 0.46310945 0.84920661
0.72312067 0.63264162 0.90328655
0.45381754 0.45930158 0.00625825
0.54464824 0.64390700 0.24816151
0.34812152 0.41942005 0.73152505
0.98836625 0.79735894 0.49252688
position of ions in cartesian coordinates (Angst):
5.37793247 7.38273741 0.40253702
6.19084132 16.70536195 5.33205742
2.47662909 18.41395261 9.87790803
3.35812361 0.12737913 10.72092635
6.34647880 14.93512334 0.49038862
0.69551008 5.96814824 3.67040039
1.35130354 12.62017124 7.86232452
3.40323336 2.47773347 3.94090566
5.05533289 12.12046658 10.07561119
3.42399239 10.51140856 10.70905326
1.39121182 0.58695415 4.00936387
2.59312997 14.86009347 3.27272735
1.16332594 4.82512103 10.58517775
6.92678935 19.14388110 5.86002304
5.24266642 17.68383733 5.26388368
3.21453704 13.72614884 8.27540044
6.57357355 16.88200010 10.39794414
0.95914823 5.80379186 9.76420556
5.70760754 3.24794535 4.27785352
6.53093077 14.83413483 0.40137147
6.08438783 0.81921607 10.16222853
2.74689981 0.85049062 10.41977385
4.36543756 12.99755056 1.68279727
4.17285911 5.89476850 4.47853855
3.55707446 2.86243887 6.52617153
3.30346149 5.64331658 7.28681540
1.96890680 6.44594230 5.18512324
0.21053609 16.21192255 9.34434204
5.44900205 10.70977149 6.56262829
0.10087498 9.10616743 9.20307283
5.54134601 12.43969544 9.78915120
3.47764919 9.03129290 0.06782228
4.17369393 12.66120773 2.68939081
2.66769002 8.24709839 7.92772716
7.57394941 15.67854857 5.33764186
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 29568
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 29692
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 29632
maximum and minimum number of plane-waves per node : 29735 29568
maximum number of plane-waves: 29735
maximum index in each direction:
IXMAX= 12 IYMAX= 32 IZMAX= 17
IXMIN= -12 IYMIN= -32 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 186672. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3167. kBytes
fftplans : 15017. kBytes
grid : 53760. kBytes
one-center: 215. kBytes
wavefun : 84513. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 65 NGZ = 35
(NGX = 80 NGY =192 NGZ =108)
gives a total of 56875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 136.0000000 magnetization 0.1070000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1356
Maximum index for augmentation-charges 1050 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.151
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.1700366E+04 (-0.3837156E+04)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -480.35550379
-Hartree energ DENC = -1674.51864665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -298.19906130
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00457181
eigenvalues EBANDS = -187.82215990
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1700.36559047 eV
energy without entropy = 1700.36101866 energy(sigma->0) = 1700.36406653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.6582902E+03 (-0.6316253E+03)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -480.35550379
-Hartree energ DENC = -1674.51864665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -298.19906130
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00309328
eigenvalues EBANDS = -846.10465706
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1042.07542822 eV
energy without entropy = 1042.07852150 energy(sigma->0) = 1042.07645932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2472
total energy-change (2. order) :-0.1613920E+03 (-0.1542991E+03)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -480.35550379
-Hartree energ DENC = -1674.51864665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -298.19906130
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.02069719
eigenvalues EBANDS = -1007.47909948
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 880.68338189 eV
energy without entropy = 880.70407908 energy(sigma->0) = 880.69028095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.2827553E+02 (-0.2749822E+02)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -480.35550379
-Hartree energ DENC = -1674.51864665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -298.19906130
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01573634
eigenvalues EBANDS = -1035.75958973
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 852.40785249 eV
energy without entropy = 852.42358883 energy(sigma->0) = 852.41309794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1355852E+01 (-0.1342964E+01)
number of electron 136.0000026 magnetization 0.0909730
augmentation part -8.1242252 magnetization 0.0934642
Broyden mixing:
rms(total) = 0.13292E+03 rms(broyden)= 0.13292E+03
rms(prec ) = 0.13300E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -480.35550379
-Hartree energ DENC = -1674.51864665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -298.19906130
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.02364082
eigenvalues EBANDS = -1037.10753757
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 851.05200018 eV
energy without entropy = 851.07564099 energy(sigma->0) = 851.05988045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2464
total energy-change (2. order) :-0.1609075E+02 (-0.1827136E+03)
number of electron 136.0000034 magnetization 0.0976453
augmentation part -7.3967163 magnetization -0.0556717
Broyden mixing:
rms(total) = 0.44786E+02 rms(broyden)= 0.44786E+02
rms(prec ) = 0.45156E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7597
0.7597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -480.35550379
-Hartree energ DENC = -1999.95572621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.48816402
PAW double counting = 2102557.23683689 -2102001.97624196
entropy T*S EENTRO = -0.00575132
eigenvalues EBANDS = -733.58198369
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 834.96125359 eV
energy without entropy = 834.96700491 energy(sigma->0) = 834.96317070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2432
total energy-change (2. order) : 0.9663790E+02 (-0.5675220E+02)
number of electron 136.0000024 magnetization 0.1148721
augmentation part -7.4679958 magnetization -0.1356799
Broyden mixing:
rms(total) = 0.22621E+02 rms(broyden)= 0.22621E+02
rms(prec ) = 0.23142E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8617
1.1548 0.5686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -480.35550379
-Hartree energ DENC = -1860.24955796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.18886608
PAW double counting = 1213142.72479949 -1212587.83668856
entropy T*S EENTRO = 0.05143628
eigenvalues EBANDS = -775.63425385
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 931.59915322 eV
energy without entropy = 931.54771695 energy(sigma->0) = 931.58200780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) : 0.1054440E+02 (-0.7434004E+02)
number of electron 136.0000028 magnetization 0.1027810
augmentation part -7.5576801 magnetization 0.3823210
Broyden mixing:
rms(total) = 0.25588E+02 rms(broyden)= 0.25588E+02
rms(prec ) = 0.25845E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5948
1.1150 0.5268 0.1427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -480.35550379
-Hartree energ DENC = -1911.36971654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.64642022
PAW double counting = 1434117.11331489 -1433563.01644239
entropy T*S EENTRO = 0.01613059
eigenvalues EBANDS = -714.68559234
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 942.14355789 eV
energy without entropy = 942.12742729 energy(sigma->0) = 942.13818102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.1321590E+02 (-0.1580219E+02)
number of electron 136.0000027 magnetization 0.1166414
augmentation part -7.8096913 magnetization 0.1763627
Broyden mixing:
rms(total) = 0.25633E+02 rms(broyden)= 0.25633E+02
rms(prec ) = 0.25715E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6960
0.9644 0.7089 0.7089 0.4018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -480.35550379
-Hartree energ DENC = -1890.26719051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.85875305
PAW double counting = 1446366.59157370 -1445812.53562076
entropy T*S EENTRO = -0.01723962
eigenvalues EBANDS = -722.28559465
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 955.35945900 eV
energy without entropy = 955.37669862 energy(sigma->0) = 955.36520554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2352
total energy-change (2. order) :-0.3883960E+02 (-0.3834147E+02)
number of electron 136.0000023 magnetization 0.1196332
augmentation part -7.7047543 magnetization 0.1100171
Broyden mixing:
rms(total) = 0.16165E+02 rms(broyden)= 0.16165E+02
rms(prec ) = 0.16621E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6753
1.0375 0.8225 0.8225 0.4587 0.2352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -480.35550379
-Hartree energ DENC = -1941.26837392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.73900280
PAW double counting = 1628693.13431716 -1628139.93010235
entropy T*S EENTRO = 0.01287414
eigenvalues EBANDS = -711.42213574
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 916.51986039 eV
energy without entropy = 916.50698626 energy(sigma->0) = 916.51556901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.1126059E+02 (-0.1430013E+02)
number of electron 136.0000021 magnetization 0.1199912
augmentation part -7.7612204 magnetization 0.0377801
Broyden mixing:
rms(total) = 0.28221E+02 rms(broyden)= 0.28221E+02
rms(prec ) = 0.28481E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5807
1.1366 0.7906 0.7906 0.4779 0.1444 0.1444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -480.35550379
-Hartree energ DENC = -1957.61080136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.60739481
PAW double counting = 1698670.04855491 -1698117.50450026
entropy T*S EENTRO = 0.03070725
eigenvalues EBANDS = -706.82957611
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 905.25927351 eV
energy without entropy = 905.22856627 energy(sigma->0) = 905.24903776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) : 0.2375733E+00 (-0.9492716E+00)
number of electron 136.0000021 magnetization 0.1048972
augmentation part -7.8034531 magnetization 0.1170643
Broyden mixing:
rms(total) = 0.29237E+02 rms(broyden)= 0.29237E+02
rms(prec ) = 0.29484E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6182
1.1944 0.8117 0.8117 0.5205 0.3080 0.3404 0.3404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -480.35550379
-Hartree energ DENC = -1961.65300898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.29606653
PAW double counting = 1718866.98313616 -1718314.61332464
entropy T*S EENTRO = -0.02838530
eigenvalues EBANDS = -702.62778780
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 905.49684681 eV
energy without entropy = 905.52523211 energy(sigma->0) = 905.50630857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) :-0.1784732E+01 (-0.7958666E+00)
number of electron 136.0000021 magnetization 0.1869230
augmentation part -7.7794850 magnetization 0.1761075
Broyden mixing:
rms(total) = 0.31266E+02 rms(broyden)= 0.31266E+02
rms(prec ) = 0.31495E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6887
0.9837 0.9695 0.9695 0.8670 0.4415 0.4415 0.5128 0.3242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -480.35550379
-Hartree energ DENC = -1961.25617377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.35261478
PAW double counting = 1737929.10134068 -1737376.76238038
entropy T*S EENTRO = -0.04866702
eigenvalues EBANDS = -704.70167337
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 903.71211525 eV
energy without entropy = 903.76078227 energy(sigma->0) = 903.72833759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.7262403E+01 (-0.2673711E+01)
number of electron 136.0000022 magnetization -0.2023102
augmentation part -7.7515754 magnetization -0.6212331
Broyden mixing:
rms(total) = 0.34827E+02 rms(broyden)= 0.34827E+02
rms(prec ) = 0.35027E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7479
1.1885 1.1885 0.9099 0.9099 0.7024 0.5109 0.5109 0.4864 0.3235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -480.35550379
-Hartree energ DENC = -1945.56275562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.11841994
PAW double counting = 1545618.35406928 -1545065.61375416
entropy T*S EENTRO = -0.03448595
eigenvalues EBANDS = -712.78241919
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 910.97451833 eV
energy without entropy = 911.00900428 energy(sigma->0) = 910.98601365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) : 0.1967468E+02 (-0.1154933E+02)
number of electron 136.0000025 magnetization -0.4092148
augmentation part -7.8471058 magnetization -0.1577319
Broyden mixing:
rms(total) = 0.19138E+02 rms(broyden)= 0.19138E+02
rms(prec ) = 0.19369E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7574
1.3634 1.3634 0.9498 0.9498 0.5387 0.5387 0.7076 0.5706 0.3237 0.2681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -480.35550379
-Hartree energ DENC = -1949.68277408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.22135690
PAW double counting = 1835705.04823859 -1835152.74198161
entropy T*S EENTRO = -0.06255395
eigenvalues EBANDS = -689.42265542
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 930.64920053 eV
energy without entropy = 930.71175448 energy(sigma->0) = 930.67005184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.6406228E+01 (-0.5947417E+01)
number of electron 136.0000025 magnetization -0.3907027
augmentation part -7.8867997 magnetization 0.1140698
Broyden mixing:
rms(total) = 0.14001E+02 rms(broyden)= 0.14001E+02
rms(prec ) = 0.14233E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7415
1.4110 1.4110 0.9618 0.9618 0.5135 0.5135 0.5803 0.5803 0.4568 0.4568
0.3104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -480.35550379
-Hartree energ DENC = -1946.67759797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.14262607
PAW double counting = 2061303.70015019 -2060751.95449536
entropy T*S EENTRO = -0.01427425
eigenvalues EBANDS = -686.58801164
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 937.05542880 eV
energy without entropy = 937.06970304 energy(sigma->0) = 937.06018688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) : 0.1131628E+02 (-0.2305992E+01)
number of electron 136.0000025 magnetization -0.3905506
augmentation part -7.7929766 magnetization 0.3321590
Broyden mixing:
rms(total) = 0.20103E+02 rms(broyden)= 0.20103E+02
rms(prec ) = 0.20217E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6815
1.4194 1.4194 0.9557 0.9557 0.5101 0.5101 0.5879 0.5879 0.4498 0.4498
0.3103 0.0215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -480.35550379
-Hartree energ DENC = -1949.83187141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.93655388
PAW double counting = 1996421.60064086 -1995870.32409318
entropy T*S EENTRO = 0.04506194
eigenvalues EBANDS = -671.91375590
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 948.37171234 eV
energy without entropy = 948.32665040 energy(sigma->0) = 948.35669169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) :-0.5032944E+00 (-0.5715965E+00)
number of electron 136.0000025 magnetization -0.4262186
augmentation part -7.8001598 magnetization 0.2943223
Broyden mixing:
rms(total) = 0.24959E+02 rms(broyden)= 0.24959E+02
rms(prec ) = 0.25047E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6508
1.4881 1.4881 0.9368 0.9368 0.5057 0.5057 0.5852 0.5852 0.4561 0.4561
0.3127 0.1811 0.0230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -480.35550379
-Hartree energ DENC = -1949.83807854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.93698157
PAW double counting = 1996375.18968595 -1995823.91587269
entropy T*S EENTRO = 0.04401665
eigenvalues EBANDS = -672.40663577
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 947.86841794 eV
energy without entropy = 947.82440129 energy(sigma->0) = 947.85374572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2648
total energy-change (2. order) : 0.1962618E+01 (-0.2117399E+00)
number of electron 136.0000025 magnetization -0.4585879
augmentation part -7.7811244 magnetization 0.6813068
Broyden mixing:
rms(total) = 0.26161E+02 rms(broyden)= 0.26161E+02
rms(prec ) = 0.26231E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6686
2.0825 0.8440 0.8440 1.0596 0.6195 0.6195 0.5644 0.5644 0.6055 0.5916
0.3016 0.3169 0.3169 0.0298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -480.35550379
-Hartree energ DENC = -1951.94015629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.47207820
PAW double counting = 2043218.24723087 -2042667.27380646
entropy T*S EENTRO = 0.05650799
eigenvalues EBANDS = -668.51894601
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 949.83103580 eV
energy without entropy = 949.77452781 energy(sigma->0) = 949.81219980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.2835805E+01 (-0.3199086E+00)
number of electron 136.0000026 magnetization -0.5219129
augmentation part -7.7623357 magnetization 0.9028107
Broyden mixing:
rms(total) = 0.26024E+02 rms(broyden)= 0.26024E+02
rms(prec ) = 0.26091E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7339
2.7272 0.9987 0.9987 0.9683 0.8047 0.8047 0.5628 0.5628 0.5694 0.5694
0.3882 0.3882 0.3375 0.2973 0.0303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -480.35550379
-Hartree energ DENC = -1950.12235669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.54452580
PAW double counting = 2020509.32436765 -2019958.39626270
entropy T*S EENTRO = 0.03377410
eigenvalues EBANDS = -667.36044009
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 952.66684037 eV
energy without entropy = 952.63306627 energy(sigma->0) = 952.65558234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.5673314E+01 (-0.4371685E+00)
number of electron 136.0000025 magnetization -0.5168717
augmentation part -7.7373490 magnetization 0.7929916
Broyden mixing:
rms(total) = 0.24650E+02 rms(broyden)= 0.24650E+02
rms(prec ) = 0.24685E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7053
2.6758 1.0308 1.0308 0.8268 0.8268 0.9450 0.5484 0.5484 0.5505 0.5505
0.4208 0.4208 0.3185 0.2802 0.2802 0.0303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -480.35550379
-Hartree energ DENC = -1945.49993554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.57339739
PAW double counting = 2006321.18674286 -2005770.36278343
entropy T*S EENTRO = -0.01137345
eigenvalues EBANDS = -666.13138213
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 958.34015481 eV
energy without entropy = 958.35152827 energy(sigma->0) = 958.34394596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.1341642E+01 (-0.2696413E+00)
number of electron 136.0000025 magnetization -0.4996299
augmentation part -7.7529805 magnetization 0.8366904
Broyden mixing:
rms(total) = 0.25179E+02 rms(broyden)= 0.25179E+02
rms(prec ) = 0.25217E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6822
2.6243 1.0383 1.0383 0.9700 0.8123 0.8123 0.5591 0.5591 0.5538 0.5538
0.4213 0.4213 0.3191 0.3066 0.3066 0.2704 0.0303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -480.35550379
-Hartree energ DENC = -1944.30748532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.80388150
PAW double counting = 1979512.52014701 -1978961.58869651
entropy T*S EENTRO = 0.04920840
eigenvalues EBANDS = -665.91977885
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 959.68179713 eV
energy without entropy = 959.63258872 energy(sigma->0) = 959.66539433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2296
total energy-change (2. order) :-0.3311353E-01 (-0.3729670E-01)
number of electron 136.0000025 magnetization -0.5055784
augmentation part -7.7525709 magnetization 0.8667750
Broyden mixing:
rms(total) = 0.24713E+02 rms(broyden)= 0.24713E+02
rms(prec ) = 0.24749E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6728
2.6672 1.0386 1.0386 0.8038 0.8038 0.9412 0.5588 0.5588 0.3891 0.3891
0.5649 0.5649 0.4037 0.4037 0.3164 0.3164 0.3206 0.0303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -480.35550379
-Hartree energ DENC = -1944.63912290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.80086117
PAW double counting = 1956020.10119074 -1955469.16845638
entropy T*S EENTRO = 0.04565135
eigenvalues EBANDS = -665.62200194
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 959.64868359 eV
energy without entropy = 959.60303224 energy(sigma->0) = 959.63346647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2264
total energy-change (2. order) : 0.2631718E+00 (-0.5766415E-02)
number of electron 136.0000025 magnetization -0.5403494
augmentation part -7.7527760 magnetization 0.8060394
Broyden mixing:
rms(total) = 0.24751E+02 rms(broyden)= 0.24751E+02
rms(prec ) = 0.24786E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7020
2.7084 1.1314 1.1314 0.8486 0.8486 0.9256 0.7144 0.7144 0.5697 0.5697
0.5609 0.5609 0.4043 0.4043 0.3185 0.3262 0.3262 0.2445 0.0303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -480.35550379
-Hartree energ DENC = -1943.89325094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.83567013
PAW double counting = 1961832.00891850 -1961281.06657857
entropy T*S EENTRO = 0.04243055
eigenvalues EBANDS = -666.07627787
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 959.91185544 eV
energy without entropy = 959.86942489 energy(sigma->0) = 959.89771192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.1363714E+01 (-0.5782846E-01)
number of electron 136.0000025 magnetization -0.5533854
augmentation part -7.7641522 magnetization 0.4979808
Broyden mixing:
rms(total) = 0.24066E+02 rms(broyden)= 0.24066E+02
rms(prec ) = 0.24096E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6872
2.7392 1.0817 1.0817 0.8262 0.8262 0.5818 0.9144 0.6528 0.6528 0.5708
0.5708 0.5634 0.5634 0.4006 0.4006 0.3474 0.3474 0.3161 0.2754 0.0303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -480.35550379
-Hartree energ DENC = -1940.67231030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.99416780
PAW double counting = 2000100.66164069 -1999549.63965747
entropy T*S EENTRO = 0.03767421
eigenvalues EBANDS = -667.84989357
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 961.27556967 eV
energy without entropy = 961.23789546 energy(sigma->0) = 961.26301160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.7508045E+00 (-0.3960870E-01)
number of electron 136.0000025 magnetization -0.5606300
augmentation part -7.7680824 magnetization 0.3774602
Broyden mixing:
rms(total) = 0.23663E+02 rms(broyden)= 0.23663E+02
rms(prec ) = 0.23689E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6910
2.7312 1.1121 1.1121 0.9066 0.8603 0.8603 0.9209 0.6786 0.6786 0.5703
0.5703 0.5569 0.5569 0.4084 0.4084 0.3125 0.3125 0.3193 0.3027 0.3027
0.0303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -480.35550379
-Hartree energ DENC = -1938.90291334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.07116280
PAW double counting = 2010929.89178770 -2010378.81686637
entropy T*S EENTRO = 0.03985876
eigenvalues EBANDS = -668.84661366
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 962.02637420 eV
energy without entropy = 961.98651544 energy(sigma->0) = 962.01308795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.3239478E+00 (-0.7317855E-02)
number of electron 136.0000025 magnetization -0.5779501
augmentation part -7.7711870 magnetization 0.3533152
Broyden mixing:
rms(total) = 0.23929E+02 rms(broyden)= 0.23929E+02
rms(prec ) = 0.23957E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7120
2.7312 1.1059 1.1059 0.9207 0.9207 0.8917 0.8917 0.9257 0.6559 0.6559
0.5881 0.5881 0.5549 0.5549 0.4454 0.4454 0.3526 0.3526 0.3307 0.3074
0.3074 0.0303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -480.35550379
-Hartree energ DENC = -1939.37588764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.03972760
PAW double counting = 2022218.17838837 -2021667.10641270
entropy T*S EENTRO = 0.04808028
eigenvalues EBANDS = -668.73429826
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 961.70242636 eV
energy without entropy = 961.65434608 energy(sigma->0) = 961.68639960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.2775622E-01 (-0.2780272E-01)
number of electron 136.0000025 magnetization -0.6314289
augmentation part -7.7676630 magnetization 0.2103029
Broyden mixing:
rms(total) = 0.23862E+02 rms(broyden)= 0.23862E+02
rms(prec ) = 0.23887E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7847
2.9714 1.6419 1.6419 1.0884 1.0884 1.0022 1.0022 0.8770 0.6916 0.6916
0.6005 0.6005 0.5814 0.5814 0.4710 0.4710 0.3632 0.3632 0.3530 0.3234
0.3197 0.2933 0.0303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -480.35550379
-Hartree energ DENC = -1938.36497465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.97628757
PAW double counting = 2056250.13996426 -2055699.10521505
entropy T*S EENTRO = 0.04408544
eigenvalues EBANDS = -669.79518622
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 961.67467014 eV
energy without entropy = 961.63058469 energy(sigma->0) = 961.65997499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.8821190E+00 (-0.2404103E+00)
number of electron 136.0000025 magnetization -0.5897306
augmentation part -7.7693805 magnetization -0.2684313
Broyden mixing:
rms(total) = 0.24085E+02 rms(broyden)= 0.24085E+02
rms(prec ) = 0.24102E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7696
2.7207 1.6798 1.6798 1.1274 1.1274 0.8313 0.8313 0.9663 0.7830 0.7830
0.5854 0.5854 0.6267 0.6267 0.4844 0.4844 0.4258 0.4258 0.3542 0.3542
0.3453 0.3062 0.3062 0.0303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -480.35550379
-Hartree energ DENC = -1935.29132193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.61583450
PAW double counting = 2198911.28034467 -2198360.28674774
entropy T*S EENTRO = 0.03200605
eigenvalues EBANDS = -672.29394132
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 962.55678913 eV
energy without entropy = 962.52478308 energy(sigma->0) = 962.54612045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.1823366E+01 (-0.4790672E+00)
number of electron 136.0000026 magnetization -0.5997912
augmentation part -7.7407432 magnetization -1.1328886
Broyden mixing:
rms(total) = 0.24979E+02 rms(broyden)= 0.24979E+02
rms(prec ) = 0.24985E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7463
2.7622 1.6565 1.6565 1.1212 1.1212 0.8549 0.8549 0.9992 0.7870 0.7870
0.5871 0.5871 0.6303 0.6303 0.5017 0.5017 0.4153 0.4153 0.3558 0.3558
0.3480 0.3055 0.3055 0.0882 0.0303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -480.35550379
-Hartree energ DENC = -1929.90905705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.90389428
PAW double counting = 2120316.25384632 -2119765.07022995
entropy T*S EENTRO = 0.04335703
eigenvalues EBANDS = -675.76615105
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 964.38015493 eV
energy without entropy = 964.33679790 energy(sigma->0) = 964.36570258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.7714455E-01 (-0.9644500E-01)
number of electron 136.0000026 magnetization -0.5932120
augmentation part -7.7369988 magnetization -1.1229673
Broyden mixing:
rms(total) = 0.26882E+02 rms(broyden)= 0.26882E+02
rms(prec ) = 0.26888E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7186
2.7725 1.6628 1.6628 1.1215 1.1215 0.9967 0.8288 0.8288 0.7982 0.7982
0.5870 0.5870 0.6230 0.6230 0.4939 0.4939 0.4140 0.4140 0.3553 0.3553
0.3476 0.3054 0.3054 0.0780 0.0780 0.0303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -480.35550379
-Hartree energ DENC = -1929.43550196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.84570193
PAW double counting = 2127965.66779628 -2127414.47046540
entropy T*S EENTRO = 0.04083013
eigenvalues EBANDS = -676.23194156
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 964.45729947 eV
energy without entropy = 964.41646934 energy(sigma->0) = 964.44368943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.7748759E-01 (-0.1852404E-01)
number of electron 136.0000026 magnetization -0.5878666
augmentation part -7.7348638 magnetization -1.0926415
Broyden mixing:
rms(total) = 0.26995E+02 rms(broyden)= 0.26995E+02
rms(prec ) = 0.27001E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7077
2.8044 1.6589 1.6589 1.1217 1.1217 0.8524 0.8524 0.9631 0.8060 0.8060
0.5887 0.5887 0.6122 0.6122 0.4855 0.4855 0.4105 0.4105 0.3551 0.3551
0.3468 0.3054 0.3054 0.2420 0.2420 0.0303 0.0857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -480.35550379
-Hartree energ DENC = -1930.29414804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.83169114
PAW double counting = 2124299.80144243 -2123748.61972985
entropy T*S EENTRO = 0.03787872
eigenvalues EBANDS = -675.44622413
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 964.37981188 eV
energy without entropy = 964.34193316 energy(sigma->0) = 964.36718564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.1458569E-01 (-0.2171867E-02)
number of electron 136.0000026 magnetization -0.5613431
augmentation part -7.7342892 magnetization -1.0728641
Broyden mixing:
rms(total) = 0.26806E+02 rms(broyden)= 0.26806E+02
rms(prec ) = 0.26811E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7064
2.7468 1.6374 1.6374 1.1204 1.1204 0.9304 0.9304 0.9677 0.7947 0.7947
0.5866 0.5866 0.4168 0.4168 0.5960 0.5960 0.5155 0.5155 0.4233 0.4233
0.3567 0.3567 0.3372 0.3052 0.3052 0.0303 0.1654 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -480.35550379
-Hartree energ DENC = -1930.41062232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.81809013
PAW double counting = 2122828.02625642 -2122276.84704398
entropy T*S EENTRO = 0.03807359
eigenvalues EBANDS = -675.35563129
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 964.36522619 eV
energy without entropy = 964.32715260 energy(sigma->0) = 964.35253499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.7687126E-01 (-0.1286394E-01)
number of electron 136.0000026 magnetization -0.5308862
augmentation part -7.7320178 magnetization -1.0951982
Broyden mixing:
rms(total) = 0.26761E+02 rms(broyden)= 0.26761E+02
rms(prec ) = 0.26767E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6916
2.7509 1.6413 1.6413 1.1208 1.1208 0.9409 0.9409 0.9815 0.7928 0.7928
0.4641 0.4641 0.5860 0.5860 0.5923 0.5923 0.5136 0.5136 0.4225 0.4225
0.3564 0.3564 0.3389 0.3053 0.3053 0.0303 0.1119 0.1854 0.1854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -480.35550379
-Hartree energ DENC = -1931.01183554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.78767529
PAW double counting = 2104396.63907389 -2103845.46468369
entropy T*S EENTRO = 0.03271125
eigenvalues EBANDS = -674.69777708
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 964.44209745 eV
energy without entropy = 964.40938620 energy(sigma->0) = 964.43119370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.7618819E-01 (-0.1174123E-01)
number of electron 136.0000026 magnetization -0.4826472
augmentation part -7.7287639 magnetization -1.1301017
Broyden mixing:
rms(total) = 0.26732E+02 rms(broyden)= 0.26732E+02
rms(prec ) = 0.26737E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6964
2.7723 1.6499 1.6499 1.1138 1.1138 0.9702 0.9702 0.9796 0.5792 0.5792
0.7912 0.7912 0.5871 0.5871 0.5911 0.5911 0.5099 0.5099 0.3250 0.3250
0.4259 0.4259 0.3574 0.3574 0.3344 0.3053 0.3053 0.0303 0.2151 0.1474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -480.35550379
-Hartree energ DENC = -1931.73299398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.75158293
PAW double counting = 2087397.36635796 -2086846.22198738
entropy T*S EENTRO = 0.02540276
eigenvalues EBANDS = -674.05157107
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 964.36590926 eV
energy without entropy = 964.34050650 energy(sigma->0) = 964.35744167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.2029116E-01 (-0.6076698E-02)
number of electron 136.0000026 magnetization -0.4849291
augmentation part -7.7248008 magnetization -1.1853987
Broyden mixing:
rms(total) = 0.26996E+02 rms(broyden)= 0.26996E+02
rms(prec ) = 0.27001E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6786
2.7676 1.6467 1.6467 1.1125 1.1125 0.9729 0.9729 0.9774 0.5997 0.5997
0.7924 0.7924 0.5871 0.5871 0.5903 0.5903 0.5099 0.5099 0.3350 0.3350
0.4256 0.4256 0.3572 0.3572 0.3352 0.3053 0.3053 0.0303 0.1042 0.1880
0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -480.35550379
-Hartree energ DENC = -1932.45826873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.67804686
PAW double counting = 2074863.93748917 -2074312.80649978
entropy T*S EENTRO = 0.02080949
eigenvalues EBANDS = -673.40214909
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 964.34561810 eV
energy without entropy = 964.32480861 energy(sigma->0) = 964.33868161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.3833409E-02 (-0.9039878E-03)
number of electron 136.0000026 magnetization -0.4916853
augmentation part -7.7239832 magnetization -1.1864568
Broyden mixing:
rms(total) = 0.26886E+02 rms(broyden)= 0.26886E+02
rms(prec ) = 0.26891E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6675
2.7702 1.6744 1.6744 1.1172 1.1172 1.0093 0.8871 0.8871 0.7992 0.7992
0.5748 0.5748 0.5893 0.5893 0.6106 0.6106 0.4960 0.4960 0.4188 0.4188
0.3580 0.3580 0.3219 0.3219 0.3317 0.3059 0.3059 0.2553 0.2560 0.2560
0.0303 0.1432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -480.35550379
-Hartree energ DENC = -1932.48358519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.67830061
PAW double counting = 2075529.65553130 -2074978.52582070
entropy T*S EENTRO = 0.02068873
eigenvalues EBANDS = -673.37901273
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 964.34178469 eV
energy without entropy = 964.32109597 energy(sigma->0) = 964.33488845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.1145982E-01 (-0.1840303E-02)
number of electron 136.0000026 magnetization -0.4926341
augmentation part -7.7222335 magnetization -1.1432256
Broyden mixing:
rms(total) = 0.26852E+02 rms(broyden)= 0.26852E+02
rms(prec ) = 0.26857E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6592
2.7768 1.6780 1.6780 1.1171 1.1171 1.0135 0.8698 0.8698 0.7997 0.7997
0.5531 0.5531 0.5895 0.5895 0.6119 0.6119 0.4122 0.4122 0.4965 0.4965
0.3312 0.3312 0.4202 0.4202 0.3582 0.3582 0.3318 0.3058 0.3058 0.2419
0.0303 0.1273 0.1473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -480.35550379
-Hartree energ DENC = -1932.79243363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.67705118
PAW double counting = 2079022.40865879 -2078471.28550988
entropy T*S EENTRO = 0.01637860
eigenvalues EBANDS = -673.07200172
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 964.33032488 eV
energy without entropy = 964.31394628 energy(sigma->0) = 964.32486534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.4094049E-01 (-0.1633321E-02)
number of electron 136.0000026 magnetization -0.5151279
augmentation part -7.7228382 magnetization -1.1930759
Broyden mixing:
rms(total) = 0.26801E+02 rms(broyden)= 0.26801E+02
rms(prec ) = 0.26806E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7013
2.4293 1.7655 1.7655 1.1936 1.1936 1.0423 1.0423 1.1401 0.6495 0.6358
0.6358 0.7918 0.7918 0.6677 0.6677 0.5979 0.5979 0.5901 0.5901 0.5718
0.5155 0.5155 0.3270 0.3270 0.4045 0.3622 0.3622 0.3256 0.3052 0.3052
0.2812 0.2812 0.0303 0.1422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -480.35550379
-Hartree energ DENC = -1932.52444794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.67116560
PAW double counting = 2079061.24425956 -2078510.11440651
entropy T*S EENTRO = 0.01581567
eigenvalues EBANDS = -673.31107372
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 964.37126537 eV
energy without entropy = 964.35544970 energy(sigma->0) = 964.36599348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1095815E+00 (-0.9599859E-01)
number of electron 136.0000026 magnetization -0.5047356
augmentation part -7.7354448 magnetization -1.4097448
Broyden mixing:
rms(total) = 0.27083E+02 rms(broyden)= 0.27083E+02
rms(prec ) = 0.27089E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6764
2.4452 1.7280 1.7280 1.1432 1.1432 1.1265 0.9553 0.9553 0.6415 0.6415
0.7773 0.7773 0.6670 0.6670 0.6005 0.6005 0.4132 0.4132 0.6229 0.5570
0.5570 0.5312 0.5312 0.3286 0.3286 0.4036 0.3622 0.3622 0.3251 0.3051
0.3051 0.2790 0.2790 0.0303 0.1422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -480.35550379
-Hartree energ DENC = -1931.93678749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.72628925
PAW double counting = 2034032.94710749 -2033481.78110494
entropy T*S EENTRO = 0.03297990
eigenvalues EBANDS = -674.00650571
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 964.26168389 eV
energy without entropy = 964.22870399 energy(sigma->0) = 964.25069059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.3021312E-01 (-0.9882429E-02)
number of electron 136.0000026 magnetization -0.5007131
augmentation part -7.7360446 magnetization -1.1974161
Broyden mixing:
rms(total) = 0.26895E+02 rms(broyden)= 0.26895E+02
rms(prec ) = 0.26902E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6689
2.3887 1.7335 1.7335 1.1364 1.1364 1.1590 0.9393 0.9393 0.6558 0.6505
0.6505 0.7540 0.7540 0.6846 0.6846 0.6004 0.6004 0.6290 0.5494 0.5494
0.5427 0.5427 0.3117 0.3117 0.4035 0.3624 0.3624 0.3250 0.3250 0.3250
0.3051 0.3051 0.2785 0.2785 0.0303 0.1422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -480.35550379
-Hartree energ DENC = -1932.03186844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.72895444
PAW double counting = 2050927.92701154 -2050376.76194995
entropy T*S EENTRO = 0.02600847
eigenvalues EBANDS = -673.93106031
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 964.23147077 eV
energy without entropy = 964.20546230 energy(sigma->0) = 964.22280128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1788169E+00 (-0.9516163E-02)
number of electron 136.0000025 magnetization -0.6972774
augmentation part -7.7367684 magnetization -1.5714640
Broyden mixing:
rms(total) = 0.26908E+02 rms(broyden)= 0.26908E+02
rms(prec ) = 0.26915E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7001
2.2872 1.6917 1.6917 1.1838 1.1838 1.1696 1.1696 0.9388 0.9388 1.2806
0.6096 0.6096 0.7972 0.7972 0.6695 0.6695 0.5941 0.5941 0.6771 0.5387
0.5387 0.5294 0.5294 0.3429 0.3429 0.3658 0.3658 0.4031 0.3637 0.3637
0.3262 0.3050 0.3050 0.2781 0.2781 0.0303 0.1422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -480.35550379
-Hartree energ DENC = -1932.44490045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.71491375
PAW double counting = 2043271.94922939 -2042720.79043977
entropy T*S EENTRO = 0.03116588
eigenvalues EBANDS = -673.70977135
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 964.05265385 eV
energy without entropy = 964.02148797 energy(sigma->0) = 964.04226522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.3358707E+00 (-0.1338056E+00)
number of electron 136.0000026 magnetization -0.7106519
augmentation part -7.7405009 magnetization -1.0199798
Broyden mixing:
rms(total) = 0.26223E+02 rms(broyden)= 0.26223E+02
rms(prec ) = 0.26229E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6856
2.2656 1.6957 1.6957 1.1845 1.1845 1.1856 1.1856 0.9572 0.9572 1.2884
0.6105 0.6105 0.7962 0.7962 0.6735 0.6735 0.5937 0.5937 0.6726 0.5382
0.5382 0.5300 0.5300 0.3442 0.3442 0.3700 0.3700 0.4033 0.3636 0.3636
0.3264 0.3050 0.3050 0.2779 0.2779 0.0303 0.0735 0.1422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -480.35550379
-Hartree energ DENC = -1928.73414627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.97716903
PAW double counting = 2046978.44997883 -2046427.23952481
entropy T*S EENTRO = 0.03115533
eigenvalues EBANDS = -676.87405344
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 964.38852451 eV
energy without entropy = 964.35736918 energy(sigma->0) = 964.37813940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.8081480E-02 (-0.1456081E-01)
number of electron 136.0000025 magnetization -0.6766492
augmentation part -7.7420380 magnetization -0.9476337
Broyden mixing:
rms(total) = 0.26884E+02 rms(broyden)= 0.26884E+02
rms(prec ) = 0.26890E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6772
2.1408 1.6659 1.6659 1.4188 1.1752 1.1752 1.1634 1.1634 0.9309 0.9309
0.7931 0.7931 0.6065 0.6065 0.6664 0.6664 0.5940 0.5940 0.3910 0.6586
0.5382 0.5382 0.5337 0.5337 0.3434 0.3434 0.3873 0.3873 0.4017 0.3639
0.3639 0.3260 0.3051 0.3051 0.2774 0.2774 0.0303 0.1422 0.2105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -480.35550379
-Hartree energ DENC = -1928.74850345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.97312380
PAW double counting = 2044542.55557357 -2043991.34347744
entropy T*S EENTRO = 0.03329815
eigenvalues EBANDS = -676.87560789
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 964.38044303 eV
energy without entropy = 964.34714488 energy(sigma->0) = 964.36934365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.7326216E-01 (-0.1415295E-01)
number of electron 136.0000026 magnetization -0.6682829
augmentation part -7.7383908 magnetization -1.0910518
Broyden mixing:
rms(total) = 0.26811E+02 rms(broyden)= 0.26811E+02
rms(prec ) = 0.26817E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6774
2.1409 1.6590 1.6590 1.4067 0.9601 0.9601 1.1646 1.1646 1.1723 1.1723
0.7655 0.6068 0.6068 0.7951 0.7951 0.6671 0.6671 0.5936 0.5936 0.6775
0.5325 0.5325 0.5344 0.5344 0.3501 0.3501 0.3769 0.3769 0.4013 0.3630
0.3630 0.0303 0.3267 0.3050 0.3050 0.2786 0.2786 0.2425 0.2425 0.1422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -480.35550379
-Hartree energ DENC = -1928.51188579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.03133347
PAW double counting = 2030147.65950741 -2029596.42403641
entropy T*S EENTRO = 0.02733955
eigenvalues EBANDS = -676.99817000
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 964.45370519 eV
energy without entropy = 964.42636564 energy(sigma->0) = 964.44459200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.1810136E-01 (-0.1373788E-02)
number of electron 136.0000026 magnetization -0.6686743
augmentation part -7.7383273 magnetization -1.1191211
Broyden mixing:
rms(total) = 0.26970E+02 rms(broyden)= 0.26970E+02
rms(prec ) = 0.26975E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6626
2.1119 1.6598 1.6598 1.4194 1.1637 1.1637 1.1623 1.1623 0.9131 0.9131
0.7306 0.6054 0.6054 0.7968 0.7968 0.6652 0.6652 0.5937 0.5937 0.6555
0.5336 0.5336 0.5373 0.5373 0.1975 0.3835 0.3835 0.3472 0.3472 0.4018
0.3631 0.3631 0.0303 0.3266 0.3050 0.3050 0.2803 0.2803 0.2647 0.2647
0.1422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -480.35550379
-Hartree energ DENC = -1928.48074571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.03067307
PAW double counting = 2028453.94411693 -2027902.70654287
entropy T*S EENTRO = 0.02664820
eigenvalues EBANDS = -677.01328083
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 964.47180655 eV
energy without entropy = 964.44515834 energy(sigma->0) = 964.46292381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 2384
total energy-change (2. order) : 0.1403613E-01 (-0.1608921E-03)
number of electron 136.0000026 magnetization -0.6419769
augmentation part -7.7386885 magnetization -1.0853507
Broyden mixing:
rms(total) = 0.26964E+02 rms(broyden)= 0.26964E+02
rms(prec ) = 0.26969E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6808
2.1874 1.6476 1.6476 1.1393 1.1393 1.3681 1.2508 1.2508 1.1469 1.1469
0.8738 0.6092 0.6092 0.7941 0.7941 0.6687 0.6687 0.5932 0.5932 0.6554
0.5306 0.5306 0.5426 0.5426 0.3846 0.3846 0.4171 0.4171 0.3395 0.3395
0.4031 0.3635 0.3635 0.0303 0.3267 0.3049 0.3049 0.2855 0.2855 0.2842
0.2842 0.1422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -480.35550379
-Hartree energ DENC = -1928.43465077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.02866049
PAW double counting = 2029328.78125437 -2028777.54258208
entropy T*S EENTRO = 0.02647173
eigenvalues EBANDS = -677.04827399
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 964.48584267 eV
energy without entropy = 964.45937095 energy(sigma->0) = 964.47701876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.6020325E-01 (-0.5761454E-02)
number of electron 136.0000026 magnetization -0.6517843
augmentation part -7.7373899 magnetization -1.0589312
Broyden mixing:
rms(total) = 0.27173E+02 rms(broyden)= 0.27173E+02
rms(prec ) = 0.27179E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6647
2.1877 1.6489 1.6489 1.1251 1.1251 1.3682 1.2448 1.2448 1.1489 1.1489
0.8678 0.6091 0.6091 0.7944 0.7944 0.6689 0.6689 0.5931 0.5931 0.6554
0.5307 0.5307 0.5427 0.5427 0.3747 0.3747 0.4167 0.4167 0.0449 0.0303
0.3394 0.3394 0.4032 0.3635 0.3635 0.3267 0.3049 0.3049 0.2863 0.2863
0.2849 0.2849 0.1422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -480.35550379
-Hartree energ DENC = -1928.04421936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.10426136
PAW double counting = 2012792.16453074 -2012240.91495437
entropy T*S EENTRO = 0.01781721
eigenvalues EBANDS = -677.42555734
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 964.42563943 eV
energy without entropy = 964.40782221 energy(sigma->0) = 964.41970036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.1594096E-01 (-0.1167731E-02)
number of electron 136.0000026 magnetization -0.6355448
augmentation part -7.7370058 magnetization -1.0332147
Broyden mixing:
rms(total) = 0.27233E+02 rms(broyden)= 0.27233E+02
rms(prec ) = 0.27239E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6690
2.2004 1.6450 1.6450 1.1904 1.1904 1.3529 1.2432 1.2432 1.1480 1.1480
0.8967 0.6098 0.6098 0.7938 0.7938 0.6710 0.6710 0.5932 0.5932 0.4439
0.4439 0.6604 0.5313 0.5313 0.5425 0.5425 0.0303 0.4063 0.4063 0.3415
0.3415 0.4035 0.3638 0.3638 0.3048 0.3048 0.3267 0.3048 0.3048 0.2995
0.2995 0.2789 0.2789 0.1422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -480.35550379
-Hartree energ DENC = -1928.23641640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.08423358
PAW double counting = 2014305.64196334 -2013754.40036576
entropy T*S EENTRO = 0.01924251
eigenvalues EBANDS = -677.26277555
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 964.40969846 eV
energy without entropy = 964.39045596 energy(sigma->0) = 964.40328430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) : 0.4658331E-01 (-0.1615013E-02)
number of electron 136.0000026 magnetization -0.7423889
augmentation part -7.7368203 magnetization -1.1681392
Broyden mixing:
rms(total) = 0.27180E+02 rms(broyden)= 0.27180E+02
rms(prec ) = 0.27186E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6380
1.8773 1.2438 1.2438 1.2331 1.2331 1.2571 0.8178 0.8178 1.1084 1.1084
0.8137 0.8137 0.8081 0.8081 0.7442 0.7442 0.2799 0.2799 0.6780 0.6780
0.0369 0.5432 0.5432 0.4552 0.4552 0.5336 0.3402 0.3402 0.4409 0.4409
0.2303 0.2303 0.1635 0.1635 0.3462 0.3462 0.3298 0.3298 0.3492 0.3142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -480.35550379
-Hartree energ DENC = -1928.14002201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.10529944
PAW double counting = 2019565.60980537 -2019014.36404077
entropy T*S EENTRO = 0.01483548
eigenvalues EBANDS = -677.29128076
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 964.45628178 eV
energy without entropy = 964.44144630 energy(sigma->0) = 964.45133662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.8847441E+00 (-0.1505650E+01)
number of electron 136.0000025 magnetization -0.6988686
augmentation part -7.7503779 magnetization -2.3312159
Broyden mixing:
rms(total) = 0.27969E+02 rms(broyden)= 0.27969E+02
rms(prec ) = 0.27998E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6273
1.2307 1.2307 1.8962 1.1911 1.1911 0.8135 0.8135 1.2845 0.8732 0.8732
1.0990 1.0990 0.3432 0.3432 0.8152 0.8152 0.7565 0.7565 0.1062 0.6231
0.6231 0.0203 0.5907 0.5907 0.3226 0.3226 0.4362 0.4362 0.1421 0.2338
0.2338 0.4350 0.4350 0.4780 0.1986 0.3536 0.3536 0.3066 0.3342 0.3342
0.3817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -480.35550379
-Hartree energ DENC = -1920.64447934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.36185364
PAW double counting = 2081916.93750007 -2081365.63411581
entropy T*S EENTRO = -0.01604302
eigenvalues EBANDS = -687.44175450
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 963.57153767 eV
energy without entropy = 963.58758069 energy(sigma->0) = 963.57688534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.4635633E+00 (-0.2526067E+00)
number of electron 136.0000024 magnetization -0.7736949
augmentation part -7.7530756 magnetization -2.4253602
Broyden mixing:
rms(total) = 0.30635E+02 rms(broyden)= 0.30635E+02
rms(prec ) = 0.30666E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6388
1.4791 1.8886 1.1956 1.1966 1.1966 1.3766 1.3766 0.9124 0.9124 0.5877
0.5877 0.8368 0.8368 0.8288 0.8288 0.7710 0.7710 0.8783 0.5883 0.5883
0.6276 0.6276 0.0249 0.0964 0.0964 0.3114 0.3114 0.4371 0.4371 0.1338
0.2388 0.2388 0.4300 0.4300 0.2155 0.4325 0.4325 0.3502 0.3502 0.3038
0.3322 0.3322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -480.35550379
-Hartree energ DENC = -1920.60767852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.43852004
PAW double counting = 2072326.48059339 -2071775.17599064
entropy T*S EENTRO = -0.01856151
eigenvalues EBANDS = -687.86415223
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 963.10797434 eV
energy without entropy = 963.12653585 energy(sigma->0) = 963.11416151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 2280
total energy-change (2. order) :-0.5437511E+00 (-0.6168043E-01)
number of electron 136.0000024 magnetization -0.7761188
augmentation part -7.7496360 magnetization -2.3150429
Broyden mixing:
rms(total) = 0.30549E+02 rms(broyden)= 0.30549E+02
rms(prec ) = 0.30583E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6322
1.4867 1.9211 1.2083 1.2234 1.2234 1.3747 1.3747 0.8892 0.8892 0.8451
0.8451 0.5614 0.5614 0.9574 0.8416 0.8416 0.7557 0.7557 0.5910 0.5910
0.6220 0.6220 0.3692 0.3692 0.1204 0.1204 0.0265 0.4421 0.4421 0.1279
0.1553 0.1553 0.2412 0.2412 0.4326 0.4326 0.4252 0.4252 0.3505 0.3505
0.3300 0.3300 0.3153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -480.35550379
-Hartree energ DENC = -1921.14226416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.34303517
PAW double counting = 2056551.99484705 -2056000.66574025
entropy T*S EENTRO = -0.00953840
eigenvalues EBANDS = -688.00232976
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 962.56422321 eV
energy without entropy = 962.57376161 energy(sigma->0) = 962.56740268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.1176110E-01 (-0.6014725E-02)
number of electron 136.0000024 magnetization -0.7308532
augmentation part -7.7500161 magnetization -2.2719833
Broyden mixing:
rms(total) = 0.30421E+02 rms(broyden)= 0.30421E+02
rms(prec ) = 0.30455E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6225
1.9458 1.4096 1.4096 1.2783 1.2783 1.3313 1.3313 0.8714 0.8714 0.8674
0.8674 0.5502 0.5502 0.8230 0.8230 0.9078 0.7782 0.7782 0.6411 0.6411
0.5898 0.5898 0.3773 0.3773 0.1371 0.1371 0.0274 0.4379 0.4379 0.0448
0.0798 0.4652 0.4652 0.4062 0.4062 0.1384 0.2443 0.2443 0.1765 0.3299
0.3299 0.3415 0.3415 0.3107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -480.35550379
-Hartree energ DENC = -1921.15008878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.36259244
PAW double counting = 2057476.77207578 -2056925.44441592
entropy T*S EENTRO = -0.00996505
eigenvalues EBANDS = -687.96131318
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 962.57598431 eV
energy without entropy = 962.58594936 energy(sigma->0) = 962.57930600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.1346421E+00 (-0.8073071E-02)
number of electron 136.0000024 magnetization -0.7351151
augmentation part -7.7483797 magnetization -2.1947217
Broyden mixing:
rms(total) = 0.30383E+02 rms(broyden)= 0.30383E+02
rms(prec ) = 0.30416E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6228
2.2331 1.4632 1.4632 1.4485 1.4485 1.6072 1.4260 0.7819 0.7819 0.4507
0.4507 0.7721 0.7721 0.8135 0.8135 0.6097 0.6097 0.2254 0.2254 0.4627
0.4627 0.5109 0.5109 0.5139 0.0189 0.0950 0.0950 0.3326 0.3326 0.3924
0.3924 0.1766 0.1766 0.1661 0.1661 0.3172 0.3172 0.3529 0.3529 0.3695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -480.35550379
-Hartree energ DENC = -1921.56917866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.60491195
PAW double counting = 2049447.23282545 -2048895.91064157
entropy T*S EENTRO = -0.01068034
eigenvalues EBANDS = -687.42835462
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 962.44134220 eV
energy without entropy = 962.45202254 energy(sigma->0) = 962.44490231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.2101647E+01 (-0.1093368E+01)
number of electron 136.0000025 magnetization -0.6648089
augmentation part -7.7266453 magnetization -1.8926309
Broyden mixing:
rms(total) = 0.34093E+02 rms(broyden)= 0.34093E+02
rms(prec ) = 0.34100E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6082
2.2167 1.4414 1.4414 1.4546 1.4546 1.6695 1.3987 0.7719 0.7719 0.4792
0.4792 0.7723 0.7723 0.8150 0.8150 0.6336 0.6336 0.2042 0.2042 0.4756
0.4756 0.5111 0.5111 0.0252 0.0252 0.0890 0.0890 0.3290 0.3290 0.4891
0.1669 0.1669 0.1655 0.1655 0.3733 0.3733 0.3087 0.3087 0.3741 0.3741
0.3792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -480.35550379
-Hartree energ DENC = -1925.77665034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.40370956
PAW double counting = 1833583.00045331 -1833031.59473866
entropy T*S EENTRO = 0.00521919
eigenvalues EBANDS = -680.41986881
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 964.54298904 eV
energy without entropy = 964.53776985 energy(sigma->0) = 964.54124931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.2703348E+00 (-0.2207067E+00)
number of electron 136.0000025 magnetization -0.2520627
augmentation part -7.7363770 magnetization -1.4478852
Broyden mixing:
rms(total) = 0.34054E+02 rms(broyden)= 0.34054E+02
rms(prec ) = 0.34061E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6147
2.2161 1.5111 1.5111 1.4819 1.4819 1.6516 1.6516 0.7833 0.7833 0.4632
0.4632 0.7700 0.7700 0.6662 0.6662 0.7469 0.7469 0.2981 0.2981 0.5156
0.5156 0.0202 0.1858 0.1858 0.1016 0.1016 0.4987 0.4987 0.3199 0.3199
0.4963 0.1467 0.1467 0.1927 0.1927 0.2103 0.3488 0.3488 0.3992 0.3992
0.3566 0.3566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -480.35550379
-Hartree energ DENC = -1925.46660868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.31043567
PAW double counting = 1814204.19935581 -1813652.75426410
entropy T*S EENTRO = 0.00143900
eigenvalues EBANDS = -680.58844639
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 964.81332387 eV
energy without entropy = 964.81188487 energy(sigma->0) = 964.81284421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.6713051E+00 (-0.3030533E+00)
number of electron 136.0000025 magnetization 0.1330843
augmentation part -7.7395022 magnetization -1.1786175
Broyden mixing:
rms(total) = 0.33051E+02 rms(broyden)= 0.33051E+02
rms(prec ) = 0.33057E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6119
2.1472 1.4280 1.4280 1.4621 1.4621 1.6435 1.6435 0.7891 0.7891 0.4788
0.4788 0.7427 0.7427 0.7723 0.7723 0.7725 0.7725 0.3948 0.3948 0.5218
0.5218 0.5183 0.5183 0.3779 0.3779 0.5015 0.0203 0.1191 0.1191 0.1640
0.1640 0.3952 0.3952 0.3594 0.3594 0.2979 0.2979 0.2570 0.2570 0.1599
0.1599 0.1669 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -480.35550379
-Hartree energ DENC = -1924.73091103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.73686332
PAW double counting = 1788730.68087595 -1788179.11921238
entropy T*S EENTRO = 0.01689925
eigenvalues EBANDS = -681.70105354
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 964.14201882 eV
energy without entropy = 964.12511957 energy(sigma->0) = 964.13638574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.3070327E+00 (-0.1695966E+00)
number of electron 136.0000025 magnetization 0.6067560
augmentation part -7.7480003 magnetization -1.4410796
Broyden mixing:
rms(total) = 0.33137E+02 rms(broyden)= 0.33137E+02
rms(prec ) = 0.33143E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6149
2.1673 1.3005 1.3005 1.4637 1.4637 1.6984 1.4957 0.8823 0.8823 0.5528
0.5528 0.6089 0.6089 0.7771 0.7771 0.8030 0.8030 0.6521 0.6521 0.4097
0.4097 0.5233 0.5233 0.4948 0.4948 0.4997 0.0201 0.1222 0.1222 0.1509
0.1509 0.4360 0.3913 0.3913 0.3498 0.3498 0.2957 0.2957 0.1949 0.1949
0.1588 0.1588 0.1541 0.3199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -480.35550379
-Hartree energ DENC = -1924.17024960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.60211746
PAW double counting = 1744214.95800714 -1743663.32969535
entropy T*S EENTRO = 0.04614979
eigenvalues EBANDS = -682.79939234
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 963.83498608 eV
energy without entropy = 963.78883630 energy(sigma->0) = 963.81960282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.1319059E+00 (-0.2003919E+00)
number of electron 136.0000025 magnetization 1.6927356
augmentation part -7.7583156 magnetization -1.3676897
Broyden mixing:
rms(total) = 0.34681E+02 rms(broyden)= 0.34681E+02
rms(prec ) = 0.34689E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6049
2.3871 1.7201 1.0408 1.0408 1.1020 1.1020 1.0491 1.0491 0.9994 0.9994
1.0390 0.7687 0.7687 0.7574 0.5619 0.5619 0.5809 0.5809 0.3151 0.3151
0.5067 0.5067 0.4534 0.4534 0.1654 0.1654 0.3607 0.3607 0.1669 0.1669
0.3551 0.3551 0.3057 0.3057 0.0093 0.2921 0.2238 0.0731 0.1158 0.1158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -480.35550379
-Hartree energ DENC = -1923.08251746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.15055596
PAW double counting = 1683429.30002078 -1682877.59766607
entropy T*S EENTRO = 0.03462682
eigenvalues EBANDS = -684.53311187
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 963.70308014 eV
energy without entropy = 963.66845333 energy(sigma->0) = 963.69153787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) : 0.2343617E+02 (-0.8188868E+01)
number of electron 136.0000026 magnetization 1.7286856
augmentation part -7.7934101 magnetization 0.6796731
Broyden mixing:
rms(total) = 0.33982E+02 rms(broyden)= 0.33982E+02
rms(prec ) = 0.33992E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6074
2.3942 1.9077 1.0393 1.0393 1.1401 1.1401 1.1511 1.1511 0.9791 0.9791
0.7689 0.7689 0.8394 0.8394 0.4292 0.4292 0.5856 0.5856 0.5426 0.5426
0.5157 0.5157 0.4343 0.4343 0.1726 0.1726 0.3592 0.3592 0.2899 0.2899
0.1534 0.1534 0.0061 0.0741 0.0741 0.2031 0.2031 0.2899 0.2899 0.3020
0.3575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -480.35550379
-Hartree energ DENC = -1923.54203306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.61836777
PAW double counting = 1310999.33127313 -1310447.07724399
entropy T*S EENTRO = 0.06445381
eigenvalues EBANDS = -676.75111161
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 987.13925441 eV
energy without entropy = 987.07480060 energy(sigma->0) = 987.11776980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.5052508E+01 (-0.1425942E+01)
number of electron 136.0000026 magnetization 1.3364623
augmentation part -7.8188901 magnetization 0.2522330
Broyden mixing:
rms(total) = 0.33384E+02 rms(broyden)= 0.33384E+02
rms(prec ) = 0.33391E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5985
2.3923 1.8657 1.0181 1.0181 1.1180 1.1180 1.1430 1.1430 0.8013 0.8013
0.9799 0.9799 1.0329 0.5021 0.5021 0.7243 0.6092 0.6092 0.5298 0.5298
0.1564 0.1564 0.1669 0.1669 0.5021 0.5021 0.3780 0.3780 0.4181 0.4181
0.0218 0.0531 0.0531 0.2110 0.2110 0.1732 0.2417 0.2417 0.3362 0.3362
0.2983 0.2983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -480.35550379
-Hartree energ DENC = -1922.14254648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.35982238
PAW double counting = 1292935.72748996 -1292383.46029314
entropy T*S EENTRO = 0.04951678
eigenvalues EBANDS = -680.45988174
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 982.08674689 eV
energy without entropy = 982.03723011 energy(sigma->0) = 982.07024130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.6205503E+01 (-0.4259041E+00)
number of electron 136.0000026 magnetization 1.1078283
augmentation part -7.8009522 magnetization 0.1093234
Broyden mixing:
rms(total) = 0.33137E+02 rms(broyden)= 0.33137E+02
rms(prec ) = 0.33144E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5990
2.3663 1.8352 1.1343 1.1343 1.0692 1.0692 0.8466 0.8466 1.1513 1.1513
1.0662 1.0156 1.0156 0.5008 0.5008 0.2201 0.6710 0.5910 0.5910 0.5158
0.5158 0.5376 0.5376 0.0695 0.1547 0.1547 0.2985 0.2985 0.3888 0.3888
0.4173 0.4173 0.1161 0.1161 0.0502 0.0502 0.3430 0.3430 0.1911 0.2011
0.3229 0.2757 0.2757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -480.35550379
-Hartree energ DENC = -1923.91297491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.43237492
PAW double counting = 1324653.97277049 -1324101.85636108
entropy T*S EENTRO = 0.03762695
eigenvalues EBANDS = -679.65972658
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 975.88124384 eV
energy without entropy = 975.84361689 energy(sigma->0) = 975.86870152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) :-0.7790172E-01 (-0.9375228E-01)
number of electron 136.0000026 magnetization 1.3743801
augmentation part -7.7983799 magnetization 0.5264814
Broyden mixing:
rms(total) = 0.32787E+02 rms(broyden)= 0.32787E+02
rms(prec ) = 0.32794E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6139
2.3843 1.8479 1.2196 1.2196 1.2844 1.2844 1.0860 1.0860 1.0612 1.0612
0.8236 0.8236 1.0102 0.3046 0.3046 0.6551 0.6551 0.6061 0.6061 0.5896
0.5896 0.4446 0.4446 0.2205 0.2205 0.1247 0.1247 0.4169 0.4169 0.0234
0.4835 0.4160 0.4160 0.0564 0.3275 0.3275 0.1579 0.1579 0.3613 0.3613
0.1675 0.3152 0.2622 0.2622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -480.35550379
-Hartree energ DENC = -1924.80334234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.64907185
PAW double counting = 1345102.07677701 -1344550.03329538
entropy T*S EENTRO = 0.03164618
eigenvalues EBANDS = -678.55165539
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 975.80334212 eV
energy without entropy = 975.77169595 energy(sigma->0) = 975.79279340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.6198868E+01 (-0.3404031E+00)
number of electron 136.0000025 magnetization 3.0311775
augmentation part -7.8122675 magnetization 1.9891001
Broyden mixing:
rms(total) = 0.32710E+02 rms(broyden)= 0.32710E+02
rms(prec ) = 0.32715E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6036
1.8760 1.8760 1.5686 1.2669 1.2669 1.0977 1.0977 0.7062 0.7062 0.8997
0.8997 0.6550 0.6550 0.7425 0.7425 0.7152 0.2896 0.2896 0.5662 0.5662
0.6188 0.5455 0.4336 0.4336 0.3374 0.3374 0.0996 0.0996 0.2174 0.2174
0.0419 0.2530 0.2530 0.3578 0.3578 0.3042 0.3042 0.2335 0.1466 0.0695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -480.35550379
-Hartree energ DENC = -1923.91335552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.90225076
PAW double counting = 1324126.14244182 -1323574.06563085
entropy T*S EENTRO = 0.04048341
eigenvalues EBANDS = -678.03176144
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 982.00221055 eV
energy without entropy = 981.96172714 energy(sigma->0) = 981.98871608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) : 0.3416364E+02 (-0.3354256E+02)
number of electron 136.0000024 magnetization 3.1218099
augmentation part -7.7420567 magnetization 0.1875123
Broyden mixing:
rms(total) = 0.30431E+02 rms(broyden)= 0.30431E+02
rms(prec ) = 0.30448E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5918
2.1327 1.6434 1.4484 1.4484 1.1016 1.1016 1.2289 0.7032 0.7032 0.8408
0.8408 0.7880 0.7880 0.6601 0.6601 0.7413 0.2927 0.2927 0.5732 0.5732
0.6184 0.3499 0.3499 0.4062 0.4062 0.4971 0.1161 0.1161 0.1953 0.1953
0.0411 0.0411 0.3805 0.3805 0.2659 0.2659 0.2905 0.2905 0.2336 0.1128
0.1469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -480.35550379
-Hartree energ DENC = -1926.97134567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.42521880
PAW double counting = 1302735.58533958 -1302177.71652329
entropy T*S EENTRO = -0.00848228
eigenvalues EBANDS = -665.03020169
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1016.16585174 eV
energy without entropy = 1016.17433402 energy(sigma->0) = 1016.16867917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.1497643E+02 (-0.3993348E+01)
number of electron 136.0000025 magnetization 3.1340478
augmentation part -7.8307360 magnetization 1.5345823
Broyden mixing:
rms(total) = 0.28984E+02 rms(broyden)= 0.28984E+02
rms(prec ) = 0.28999E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5810
2.1763 1.6372 1.4495 1.4495 1.1037 1.1037 1.2329 0.7048 0.7048 0.8318
0.8318 0.7908 0.7908 0.6576 0.6576 0.7414 0.3089 0.3089 0.5751 0.5751
0.6164 0.3556 0.3556 0.4995 0.3901 0.3901 0.0617 0.1147 0.1147 0.1857
0.1857 0.0448 0.0448 0.3812 0.3812 0.2728 0.2728 0.2888 0.2888 0.2349
0.1461 0.1461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -480.35550379
-Hartree energ DENC = -1927.01893055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.98583549
PAW double counting = 1302666.62071535 -1302115.11838752
entropy T*S EENTRO = -0.03053827
eigenvalues EBANDS = -672.00988302
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1001.18942441 eV
energy without entropy = 1001.21996267 energy(sigma->0) = 1001.19960383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.1443406E+02 (-0.3554831E+02)
number of electron 136.0000024 magnetization 3.2963923
augmentation part -7.7579285 magnetization 0.4396491
Broyden mixing:
rms(total) = 0.28627E+02 rms(broyden)= 0.28627E+02
rms(prec ) = 0.28644E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5766
2.2356 1.6568 1.4734 1.4734 1.1191 1.1191 1.1849 0.7501 0.7501 0.7891
0.7891 0.8319 0.8319 0.6676 0.6676 0.3261 0.3261 0.7268 0.5651 0.5651
0.6144 0.3636 0.3636 0.4991 0.3815 0.3815 0.0384 0.1707 0.1707 0.3717
0.3717 0.3146 0.3146 0.0864 0.0864 0.2990 0.2990 0.0375 0.1564 0.1564
0.2330 0.0834 0.1520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -480.35550379
-Hartree energ DENC = -1926.81110138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.88019501
PAW double counting = 1302353.83518434 -1301794.73267178
entropy T*S EENTRO = -0.02112387
eigenvalues EBANDS = -665.49888989
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1015.62348632 eV
energy without entropy = 1015.64461019 energy(sigma->0) = 1015.63052761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.1544252E+02 (-0.4028641E+01)
number of electron 136.0000025 magnetization 2.8905910
augmentation part -7.8309485 magnetization 1.2803289
Broyden mixing:
rms(total) = 0.29204E+02 rms(broyden)= 0.29204E+02
rms(prec ) = 0.29218E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5714
2.2685 1.6088 1.4741 1.4741 1.1086 1.1086 0.8208 0.8208 1.0972 0.8501
0.8501 0.7906 0.7906 0.6671 0.6671 0.3222 0.7376 0.5668 0.5668 0.6197
0.2243 0.2243 0.5151 0.3766 0.3766 0.3695 0.3695 0.2046 0.2046 0.0942
0.0942 0.0477 0.3783 0.3783 0.3147 0.3147 0.2904 0.2904 0.0367 0.1835
0.1835 0.0804 0.2291 0.1516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -480.35550379
-Hartree energ DENC = -1926.84768864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.07803430
PAW double counting = 1301783.19668871 -1301231.81540362
entropy T*S EENTRO = -0.02616671
eigenvalues EBANDS = -672.98071273
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1000.18096661 eV
energy without entropy = 1000.20713332 energy(sigma->0) = 1000.18968884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.1978257E+01 (-0.1789657E+01)
number of electron 136.0000024 magnetization 2.6855614
augmentation part -7.7937565 magnetization 0.2714960
Broyden mixing:
rms(total) = 0.28589E+02 rms(broyden)= 0.28589E+02
rms(prec ) = 0.28604E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5299
2.1430 1.7517 1.2782 0.9040 0.9040 1.0095 0.8307 0.8307 0.7787 0.7787
0.8076 0.6875 0.6875 0.4260 0.4260 0.3675 0.6185 0.6185 0.5201 0.5201
0.3738 0.3738 0.4534 0.3454 0.3454 0.2556 0.2556 0.2001 0.2001 0.0477
0.0841 0.0841 0.0069 0.0339 0.1559 0.1559 0.3187 0.2490 0.2490 0.1193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -480.35550379
-Hartree energ DENC = -1927.74427409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.67869668
PAW double counting = 1299281.39295187 -1298729.22328377
entropy T*S EENTRO = -0.04135238
eigenvalues EBANDS = -669.27840516
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1002.15922369 eV
energy without entropy = 1002.20057607 energy(sigma->0) = 1002.17300781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.7631058E+01 (-0.8615099E+00)
number of electron 136.0000025 magnetization 2.8090434
augmentation part -7.7879896 magnetization 1.6440534
Broyden mixing:
rms(total) = 0.29419E+02 rms(broyden)= 0.29419E+02
rms(prec ) = 0.29428E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5210
2.1493 1.6669 1.4988 0.8604 0.8604 1.0182 0.4583 0.4583 0.8481 0.7807
0.7807 0.7835 0.7835 0.6869 0.6869 0.3414 0.6226 0.6226 0.5403 0.4311
0.4311 0.2953 0.2953 0.3883 0.3480 0.3480 0.2166 0.2166 0.0481 0.2625
0.2625 0.0093 0.0362 0.0949 0.0949 0.1665 0.1665 0.2357 0.2357 0.2174
0.1131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -480.35550379
-Hartree energ DENC = -1925.34354656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.83731847
PAW double counting = 1304116.18589490 -1303564.08393299
entropy T*S EENTRO = -0.03657489
eigenvalues EBANDS = -673.08864011
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 994.52816579 eV
energy without entropy = 994.56474067 energy(sigma->0) = 994.54035742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.2002103E+01 (-0.2901550E+00)
number of electron 136.0000025 magnetization 2.7539332
augmentation part -7.7799937 magnetization 1.2925461
Broyden mixing:
rms(total) = 0.31580E+02 rms(broyden)= 0.31580E+02
rms(prec ) = 0.31587E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5243
2.1889 1.6393 1.5175 0.9745 0.9745 1.0320 0.5705 0.5705 0.4083 0.8220
0.8220 0.7743 0.7743 0.8167 0.6694 0.6694 0.5463 0.5463 0.2158 0.2158
0.5403 0.3582 0.3582 0.4293 0.4165 0.4165 0.3242 0.3242 0.2594 0.2594
0.0455 0.0455 0.0537 0.0537 0.0300 0.2201 0.2201 0.1515 0.1515 0.2469
0.2469 0.1202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -480.35550379
-Hartree energ DENC = -1925.68013525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.55642419
PAW double counting = 1292088.55704948 -1291536.45091392
entropy T*S EENTRO = -0.04367452
eigenvalues EBANDS = -672.02791653
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 996.53026898 eV
energy without entropy = 996.57394350 energy(sigma->0) = 996.54482715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.6249085E+00 (-0.6146980E-01)
number of electron 136.0000025 magnetization 3.3582591
augmentation part -7.7809273 magnetization 2.1224477
Broyden mixing:
rms(total) = 0.31177E+02 rms(broyden)= 0.31177E+02
rms(prec ) = 0.31185E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5339
2.1591 1.8852 1.5198 0.9850 0.9850 0.6344 0.6344 1.0418 0.8270 0.8270
0.8273 0.7555 0.7555 0.6825 0.6825 0.5791 0.5791 0.1936 0.4939 0.4939
0.5463 0.3376 0.3376 0.4487 0.4007 0.4007 0.1641 0.1641 0.3132 0.3132
0.2520 0.2520 0.0518 0.1893 0.1893 0.2557 0.2557 0.0216 0.0216 0.1467
0.1467 0.0838 0.1254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -480.35550379
-Hartree energ DENC = -1925.60264366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.83040775
PAW double counting = 1305820.57988441 -1305268.47981404
entropy T*S EENTRO = -0.04544064
eigenvalues EBANDS = -672.44850174
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 995.90536048 eV
energy without entropy = 995.95080112 energy(sigma->0) = 995.92050736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.3945793E+01 (-0.1221049E+02)
number of electron 136.0000026 magnetization 2.7067744
augmentation part -7.6799961 magnetization 1.9432406
Broyden mixing:
rms(total) = 0.29575E+03 rms(broyden)= 0.29575E+03
rms(prec ) = 0.29575E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5147
2.1543 1.7485 1.7485 0.8923 0.8923 1.0623 0.5313 0.5313 0.6962 0.6962
0.8484 0.7635 0.7635 0.7561 0.7561 0.5951 0.5951 0.2964 0.4986 0.4986
0.5372 0.4460 0.4116 0.4116 0.3284 0.3284 0.1342 0.1342 0.1901 0.1901
0.3078 0.3078 0.0599 0.2644 0.2644 0.1418 0.1418 0.0017 0.0121 0.1797
0.1797 0.0768 0.1368 0.1368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -480.35550379
-Hartree energ DENC = -1923.47103056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.11278883
PAW double counting = 1246159.92769483 -1245608.11995968
entropy T*S EENTRO = -0.02418437
eigenvalues EBANDS = -687.97244741
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 991.95956787 eV
energy without entropy = 991.98375224 energy(sigma->0) = 991.96762933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.1094252E+02 (-0.2873295E+02)
number of electron 136.0000025 magnetization 2.8100885
augmentation part -7.7398769 magnetization 1.1685867
Broyden mixing:
rms(total) = 0.32033E+02 rms(broyden)= 0.32032E+02
rms(prec ) = 0.32038E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4919
2.2292 1.6557 1.5064 0.8563 0.8563 0.8295 0.8295 0.4205 0.8672 0.7637
0.7637 0.3863 0.3863 0.6947 0.5700 0.5700 0.3884 0.3884 0.4718 0.4718
0.4712 0.3878 0.3878 0.3949 0.1113 0.1113 0.2380 0.2380 0.2815 0.2815
0.2123 0.1796 0.1796 0.0670 0.1054 0.0577 0.0278 0.0278 0.0082 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -480.35550379
-Hartree energ DENC = -1924.84878897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.31346679
PAW double counting = 1284866.14513835 -1284314.12860800
entropy T*S EENTRO = -0.00697226
eigenvalues EBANDS = -671.67750091
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1002.90208531 eV
energy without entropy = 1002.90905757 energy(sigma->0) = 1002.90440940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
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| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 7 1 8 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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